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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] | mp-1207236 | P2/m | Co-Mg-Pr | 0.000002 | 0 | null | -0.000007 | 2,786.211832 | 50.143509 |
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] | alex<agm002220339> | P-62m | Co-Mg-Pr | 0.080915 | null | null | 0.000357 | 2,712.902581 | 76.688995 |
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[
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59,
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27,
27
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1,
1,
1
] | alex<agm001058367> | Cmcm | Co-Mg-Pr | 0.046205 | null | null | -0.000119 | 2,712.902581 | 64.55471 |
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27
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1,
1
] | alex<agm003407062> | Cmmm | Co-Mg-Pr | 0.03334 | null | null | 0.000126 | 2,839.757029 | 67.307373 |
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2.17191493170800... | [
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79,
79
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1,
1
] | alex<agm003202208> | I4/mcm | Au-La | 0.04607 | null | null | 0.0001 | 2,228.792356 | 36.595299 |
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59,
59,
59,
59,
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27,
27
] | [
1,
1,
1
] | alex<agm003498734> | C2/m | Co-Mg-Pr | 0.091599 | null | null | -0.000004 | 2,988.277011 | 53.701679 |
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... | [
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27,
27
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1,
1
] | alex<agm002219799> | Cmcm | Co-Mg-Pr | 0.092226 | null | null | 0.000326 | 2,496.422749 | 61.909119 |
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27,
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1,
1,
1
] | alex<agm003367972> | P2/m | Co-Mg-Pr | 0.097614 | null | null | 0.000008 | 2,647.818664 | 47.729275 |
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59,
59,
59,
59,
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27,
27
] | [
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] | alex<agm003746294> | Immm | Co-Mg-Pr | 0.084917 | null | null | 0.000041 | 2,965.867269 | 49.879845 |
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49,
49,
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45
] | [
1,
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] | mp-1206811 | Cmcm | In-Nd-Rh | 0 | 0 | null | 0.000003 | 3,627.781163 | 78.704605 |
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[
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49,
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] | alex<agm002235967> | Pnma | In-Nd-Rh | 0 | null | null | 0.000025 | 4,144.124785 | 90.860588 |
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] | [
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49,
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] | mp-510564 | P4/mmm | In-Nd-Rh | 0 | 0 | null | null | 2,945.036241 | 54.945026 |
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[
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... | [
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[
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] | [
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55,
55,
55,
27,
33,
33
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1,
1,
1
] | alex<agm002206786> | R-3m | As-Co-Cs | 0.074969 | null | null | 0.009127 | 5,332.567338 | 13.745822 |
[
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[
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[
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[
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[
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] | [
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32,
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83,
52,
52,
52,
52,
52
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1,
1,
1
] | mp-1206551 | P-3m1 | Bi-Ge-Te | 0.015653 | 0.5607 | null | -0.000001 | 4,919.910146 | 26.542749 |
[
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[
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[
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[
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... | [
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] | [
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57,
57,
57,
79,
79
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1,
1,
1
] | alex<agm005458318> | P6_3/mmc | Au-La | 0.094842 | null | null | -0.000034 | 2,228.792356 | 35.313652 |
[
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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,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002152161> | P-3m1 | Bi-Ge-Te | 0.057253 | null | null | 0.000059 | 4,919.910146 | 22.184469 |
[
[
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[
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[
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] | [
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83,
83,
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52,
52,
52
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1,
1,
1
] | mp-27948 | R-3m | Bi-Ge-Te | 0.008882 | 0.4962 | null | 0.000013 | 5,141.595092 | 26.252829 |
[
[
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[
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[
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1.2738350083949612,
-3.7689... | [
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] | [
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83,
83,
83,
83,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | mp-29644 | P-3m1 | Bi-Ge-Te | 0.004655 | 0.5721 | null | 0 | 5,289.393225 | 19.109697 |
[
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[
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[
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[
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[
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] | [
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32,
83,
83,
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52,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003577734> | P2_1/m | Bi-Ge-Te | 0.091684 | null | null | 0.000102 | 4,544.543884 | 19.669765 |
[
[
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[
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[
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[
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[
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] | [
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68,
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68,
68,
68,
68,
52,
52,
77,
77
] | [
1,
1,
1
] | mp-1206617 | Imm2 | Er-Ir-Te | 0.041052 | 0 | null | 0.000321 | 4,627.779604 | 70.484482 |
[
[
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[
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[
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[
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[
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] | [
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68,
68,
68,
68,
68,
52,
52,
77
] | [
1,
1,
1
] | alex<agm002244395> | P-62m | Er-Ir-Te | 0.087764 | null | null | 0.001893 | 4,211.436411 | 75.293259 |
[
[
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[
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[
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[
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] | [
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[
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] | [
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3,
20,
12
] | [
1,
1,
1
] | alex<agm003173631> | F-43m | Ca-Li-Mg | 0.099355 | null | null | 0.000151 | 1,668.356226 | 24.726322 |
[
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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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79,
79,
79
] | [
1,
1,
1
] | mp-976113 | Fm-3m | Au-La | 0.039621 | 0 | null | -0 | 1,399.69775 | 68.711746 |
[
[
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[
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[
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[
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[
4.8334951... | [
[
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[
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] | [
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62,
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62,
62,
31,
31,
31,
31,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-1208826 | Cmcm | Ga-Sm-Sn | 0 | 0 | null | -0.000002 | 2,358.938622 | 56.122932 |
[
[
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[
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[
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[
3.1... | [
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[
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] | [
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62,
62,
62,
31,
31,
50,
50
] | [
1,
1,
1
] | alex<agm003619045> | P2_1/m | Ga-Sm-Sn | 0.03141 | null | null | -0 | 2,564.926925 | 54.173386 |
[
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[
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[
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[
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[
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-1.21... | [
[
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[
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[
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] | [
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62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003315766> | Cmce | Ga-Sm-Sn | 0.094456 | null | null | 0.000035 | 2,636.20894 | 37.410439 |
[
[
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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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0,
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] | [
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62,
31,
31,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003631692> | P4/nmm | Ga-Sm-Sn | 0.061179 | null | null | -0 | 2,138.700074 | 53.561504 |
[
[
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[
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[
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2.24314079,
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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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] | [
62,
31,
50,
50
] | [
1,
1,
1
] | alex<agm001206668> | P4/mmm | Ga-Sm-Sn | 0.024121 | null | null | 0.00001 | 2,138.700074 | 57.601311 |
[
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[
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[
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[
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[
4.6911173999999995,... | [
[
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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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31,
31,
31,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003727894> | Pbcm | Ga-Sm-Sn | 0.08952 | null | null | 0.000212 | 2,027.718396 | 49.863731 |
[
[
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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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] | [
62,
62,
31,
31,
50
] | [
1,
1,
1
] | alex<agm003395965> | Cmmm | Ga-Sm-Sn | 0.08204 | null | null | 0.000015 | 2,481.973461 | 59.088467 |
[
[
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[
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[
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0,
6.4... | [
[
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[
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[
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0,
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] | [
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62,
62,
62,
31,
31,
31,
50
] | [
1,
1,
1
] | alex<agm003553678> | Pmm2 | Ga-Sm-Sn | 0.03935 | null | null | 0.002598 | 2,638.29869 | 56.42112 |
[
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[
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3.6378180512... | [
[
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[
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0,
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[
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] | [
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62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
50,
50
] | [
1,
1,
1
] | alex<agm003477501> | I4/mcm | Ga-Sm-Sn | 0.041492 | null | null | -0.000021 | 2,758.004705 | 44.93853 |
[
[
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0,
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[
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[
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[
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0,
1.8611706637462535
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[
0.8525171884479265,
2.61790378,... | [
[
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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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57,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003264517> | Pmmn | Au-La | 0.019575 | null | null | -0 | 1,399.69775 | 72.068375 |
[
[
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[
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[
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[
... | [
[
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[
-4.470310085436085e-16,
7.300570398825993,
4.214986285000002
],
[
4.470310085436085e-16,
-7.300570398825993,
4.214986284999998
]
] | [
62,
62,
62,
62,
62,
62,
31,
50,
50
] | [
1,
1,
1
] | alex<agm003488782> | P-62m | Ga-Sm-Sn | 0.078736 | null | null | 0.001974 | 2,736.321418 | 63.685356 |
[
[
-2.2269294749999995,
1.285718331857563,
-1.346902228385729
],
[
0,
0,
-4.266238069163897
],
[
-2.2269294750000004,
-1.2857183318575625,
-3.3177204624503744
]
] | [
[
-2.2269294750000004,
-3.857154995572686,
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],
[
-2.2269294749999995,
3.857154995572686,
2.727202053485646e-16
],
[
0,
0,
-4.46543038
]
] | [
62,
31,
50
] | [
1,
1,
1
] | alex<agm001263775> | P3m1 | Ga-Sm-Sn | 0.069538 | null | null | -0 | 2,327.455703 | 52.776909 |
[
[
2.16034377,
2.276419925,
2.2764199250000003
],
[
-1.393905187333254e-16,
2.276419925,
1.393905187333254e-16
],
[
0,
0,
2.276419925
],
[
2.16034377,
0,
1.3228290414942128e-16
]
] | [
[
4.32068754,
0,
2.6456580829884255e-16
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[
-2.787810374666508e-16,
4.55283985,
2.787810374666508e-16
],
[
0,
0,
4.55283985
]
] | [
62,
31,
31,
50
] | [
1,
1,
1
] | alex<agm001205584> | P4/mmm | Ga-Sm-Sn | 0.031436 | null | null | -0.000053 | 2,254.500191 | 65.882782 |
[
[
-1.5157954864678704e-16,
2.47548189,
2.47548189
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[
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[
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0,
2.47548189
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[
0,
0,
0
],
[
2.47548189,
2.47548189,
2.4754818900000006
]
] | [
[
4.95096378,
0,
3.031590972935741e-16
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[
-3.031590972935741e-16,
4.95096378,
3.031590972935741e-16
],
[
0,
0,
4.95096378
]
] | [
64,
64,
64,
50,
6
] | [
1,
1,
1
] | mp-1207074 | Pm-3m | C-Gd-Sn | 0 | 0 | null | null | 2,752.609131 | 97.73719 |
[
[
-1.8275568899999999,
1.0551404624008551,
-14.917707330094798
],
[
-1.82755689,
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[
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[
-1.8275568899999999,
1.0551404624008551,
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],
[
... | [
[
-1.8275568900000005,
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[
-1.8275568899999997,
3.1654213872025663,
2.238111695598192e-16
],
[
0,
0,
-16.29497348
]
] | [
64,
64,
64,
64,
50,
50,
6,
6
] | [
1,
1,
1
] | alex<agm002140797> | P6_3/mmc | C-Gd-Sn | 0.063679 | null | null | 0.152262 | 2,629.912199 | 96.418884 |
[
[
5.904677360347385,
2.784127176831,
2.1574235797843833
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[
0.07486385602903253,
3.3574698231689997,
6.396653204390367
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[
3.064634464217241,
5.854925676831,
2.120487096477744
],
[
2.914906752159176,
0.286671323169,
6.433589687697007
],
[
0,
... | [
[
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0,
0.0008722841747509137
],
[
-3.7606435538514935e-16,
6.141597,
3.7606435538514935e-16
],
[
0,
0,
8.5532045
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] | [
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38,
38,
38,
64,
64,
83,
83,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1208851 | P2_1/c | Bi-Gd-O-Sr | 0 | 1.5339 | null | 0.04457 | 3,631.680269 | 105.231262 |
[
[
-1.8239121329207468,
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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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-3.2494962171... | [
[
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],
[
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0,
-2.949363885022971
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[
0,
0,
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] | [
38,
38,
64,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002301846> | R-3 | Bi-Gd-O-Sr | 0.014295 | null | null | 0.044327 | 3,631.680269 | 97.992256 |
[
[
-1.727342073570496,
-1.2280682262454885,
-3.126780157822204
],
[
-5.234060757682309,
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[
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0
],
[
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],
[
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-3.38938528938... | [
[
-1.7213400251582396,
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],
[
-5.240062806094565,
0,
-2.9765145155347827
],
[
0,
0,
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]
] | [
38,
38,
64,
83,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002366071> | C2/m | Bi-Gd-O-Sr | 0.012045 | null | null | 0.044496 | 3,631.680269 | 100.188087 |
[
[
-1.019397331027191e-16,
1.664802180901359,
6.3734040309013595
],
[
-4.746976853034615e-16,
7.75240151909864,
3.0437996690986417
],
[
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3.0437996690986413,
1.6648021809013591
],
[
-3.9025844230580945e-16,
6.3734040309013595,
7.752401... | [
[
3.04456761,
0,
1.8642599891871036e-16
],
[
-5.766374184061806e-16,
9.4172037,
5.766374184061806e-16
],
[
0,
0,
9.4172037
]
] | [
21,
21,
21,
21,
29,
29,
5,
5,
5,
5,
77,
77,
77,
77,
77,
77,
77,
77,
77,
77
] | [
1,
1,
1
] | mp-1209000 | P4/mbm | B-Cu-Ir-Sc | 0 | 0 | null | null | 8,175.785337 | 220.946991 |
[
[
0,
0,
0
],
[
2.83050184,
2.83050184,
2.8305018400000006
],
[
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1.41525092,
2.83050184
],
[
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4.24575276,
2.8305018400000006
],
[
1.4152509199999999,
2.83050184,
2.5997737637525205e-16
],
[
... | [
[
5.66100368,
0,
3.466365018336694e-16
],
[
-3.466365018336694e-16,
5.66100368,
3.466365018336694e-16
],
[
0,
0,
5.66100368
]
] | [
57,
57,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003261052> | Pm-3n | Au-La | 0.042256 | null | null | 0.000037 | 1,399.69775 | 88.259445 |
[
[
1.7093927949999999,
4.948968186190666,
4.0770702315913896e-16
],
[
5.128178385,
1.9683276738093347,
4.345356715025325e-16
],
[
5.128178385,
1.9683276738093347,
3.9069326750000006
],
[
1.7093927949999999,
4.948968186190666,
3.9069326750000006
],
[
... | [
[
6.83757118,
0,
4.1868048297645956e-16
],
[
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6.91729586,
4.235622116852119e-16
],
[
0,
0,
7.81386535
]
] | [
81,
81,
81,
81,
6,
6,
6,
6,
16,
16,
16,
16,
7,
7,
7,
7
] | [
1,
1,
1
] | mp-1208088 | Pbcm | C-N-S-Tl | 0.08241 | 2.2716 | null | null | 5,233.312962 | 19.464628 |
[
[
-1.9520585893981124,
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],
[
-5.346265973826426,
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[
0.6123818231988245,
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],
[
-1.1222916175667366,
-5.157056559428957,
1.7702226578338... | [
[
1.867502789282872,
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1.4551136971610807
],
[
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0,
1.4551136971610807
],
[
0,
0,
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]
] | [
62,
13,
13,
13,
5,
5,
5,
5,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1208860 | R32 | Al-B-O-Sm | 0.005833 | 5.4077 | null | 0.000025 | 1,563.730445 | 142.631531 |
[
[
0,
0,
0
],
[
5.867515177700382e-16,
6.968511519711607,
4.440892098500626e-16
],
[
3.3306690738754696e-16,
3.484255759855804,
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],
[
5.551115123125783e-16,
10.452767279567412,
8.881784197001252e-16
],
[
1.6379080737725458,
... | [
[
1.6424939167882173,
4.645674346474405,
2.8448829150000003
],
[
1.6424939167882173,
4.645674346474405,
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],
[
-3.284987833576434,
4.645674346474405,
0
]
] | [
41,
31,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1206729 | Fm-3m | Ga-Nb-O-Pb | 0.070794 | 2.6941 | null | -0 | 2,591.235129 | 157.170776 |
[
[
2.9057218421915647,
2.706222715,
2.7062227150000004
],
[
2.8532916261253067,
0,
1.7471372284841516e-16
],
[
0.158674219746155,
0,
2.706222715
],
[
0.15867421974615484,
2.706222715,
1.7542434305119711e-16
],
[
3.497129863876409,
1.356145412034... | [
[
4.98297035,
0,
3.0511893446868336e-16
],
[
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5.41244543,
3.31416698570461e-16
],
[
0,
0,
5.41244543
]
] | [
41,
31,
82,
82,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004934783> | P4mm | Ga-Nb-O-Pb | 0.066598 | null | null | 0.000018 | 2,591.235129 | 67.259415 |
[
[
0,
0,
-3.82192941
],
[
0,
0,
0
],
[
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[
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],
[
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],
[
... | [
[
2.0567539221256705,
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1.4929139590062956
],
[
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0,
1.4929139590062956
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[
0,
0,
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]
] | [
41,
41,
31,
31,
82,
82,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005065364> | C2/c | Ga-Nb-O-Pb | 0.011936 | null | null | -0 | 3,030.076502 | 95.319267 |
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