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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0,
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] | [
62,
62,
62,
62,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | mp-1205933 | P4/mbm | Au-Cd-Sm | 0.003979 | 0 | null | 0.000044 | 1,824.265717 | 62.901173 |
[
[
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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6.30723... | [
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[
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[
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0
]
] | [
62,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm001172576> | F-43m | Au-Cd-Sm | 0.076316 | null | null | -0 | 1,332.635542 | 92.142586 |
[
[
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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,
48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003749213> | Cmcm | Au-Cd-Sm | 0.098784 | null | null | 0 | 1,332.635542 | 81.869011 |
[
[
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[
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[
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[
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[
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2.000876693291232... | [
[
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[
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[
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0,
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] | [
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62,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003306879> | C2/m | Au-Cd-Sm | 0.079962 | null | null | 0.000001 | 1,710.041421 | 59.77066 |
[
[
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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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]
] | [
62,
62,
48,
79
] | [
1,
1,
1
] | alex<agm001125340> | P4/mmm | Au-Cd-Sm | 0.049705 | null | null | -0.000001 | 2,090.375268 | 50.788052 |
[
[
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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,
48,
79
] | [
1,
1,
1
] | alex<agm001201175> | P4/mmm | Au-Cd-Sm | 0.078374 | null | null | 0 | 2,090.375268 | 58.855148 |
[
[
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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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62,
48,
79
] | [
1,
1,
1
] | alex<agm001088716> | Fm-3m | Au-Cd-Sm | 0.087578 | null | null | -0.000108 | 2,090.375268 | 59.630402 |
[
[
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[
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[
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[
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... | [
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[
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62,
62,
62,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003432054> | Fmmm | Au-Cd-Sm | 0.077191 | null | null | 0.000003 | 1,662.564696 | 57.479443 |
[
[
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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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39,
83,
83,
46,
46
] | [
1,
1,
1
] | alex<agm002323601> | P6_3mc | Bi-Pd-Y | 0.080137 | null | null | -0 | 5,778.781827 | 80.20649 |
[
[
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[
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[
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[
1.8957613499999997,
1.8957... | [
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[
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[
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] | [
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62,
62,
62,
62,
48,
48,
48,
48,
79
] | [
1,
1,
1
] | alex<agm003641259> | P4/mmm | Au-Cd-Sm | 0.041376 | null | null | 0.000343 | 2,225.443541 | 45.699192 |
[
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[
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[
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[
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[
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1.5324983523184... | [
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[
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[
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] | [
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62,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003621591> | Pmmn | Au-Cd-Sm | 0.050994 | null | null | 0 | 1,669.760654 | 54.274002 |
[
[
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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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] | [
62,
62,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm002204290> | Cmcm | Au-Cd-Sm | 0.029203 | null | null | 0.000103 | 1,669.760654 | 60.99715 |
[
[
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[
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[
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[
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[
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-2.3... | [
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[
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[
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] | [
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48,
48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003694580> | P6/mmm | Au-Cd-Sm | 0.09323 | null | null | -0 | 1,258.192584 | 77.798813 |
[
[
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[
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[
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[
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[
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1.... | [
[
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[
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] | [
62,
62,
62,
62,
48,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003641261> | P4/mmm | Au-Cd-Sm | 0.089082 | null | null | 0.000253 | 1,763.383548 | 64.652313 |
[
[
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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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48,
48,
48,
48,
48,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003679322> | Imm2 | Au-Cd-Sm | 0.094496 | null | null | -0.000287 | 1,231.626293 | 76.487541 |
[
[
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[
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[
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4.5322411054283265,... | [
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] | [
62,
62,
48,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003488415> | P-3m1 | Au-Cd-Sm | 0.097258 | null | null | -0.000031 | 1,417.09362 | 76.494766 |
[
[
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[
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[
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[
2.3169763387679634,
1.62662763223327... | [
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[
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[
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] | [
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62,
62,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003342802> | C2/m | Au-Cd-Sm | 0.092918 | null | null | 0.000086 | 1,693.22079 | 70.197876 |
[
[
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[
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[
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[
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[
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-3.505422509... | [
[
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0,
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[
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] | [
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39,
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39,
39,
39,
39,
39,
39,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-1207753 | I4/mcm | Bi-Pd-Y | 0.000398 | 0 | null | -0 | 4,746.788378 | 67.23584 |
[
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[
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[
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[
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[
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1.30620173086991,
5.5701... | [
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[
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] | [
62,
48,
48,
48,
48,
79,
79
] | [
1,
1,
1
] | alex<agm003456430> | Cmmm | Au-Cd-Sm | 0.047905 | null | null | 0.000247 | 1,453.39809 | 58.53693 |
[
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[
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[
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[
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] | [
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48,
48,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003535202> | C2/m | Au-Cd-Sm | 0.072796 | null | null | 0 | 1,196.422032 | 96.537224 |
[
[
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[
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[... | [
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[
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[
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] | [
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62,
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48,
48,
48,
48,
48,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003425521> | C2/m | Au-Cd-Sm | 0.057049 | null | null | -0 | 1,472.959203 | 59.206593 |
[
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[
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[
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[
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2.853216245... | [
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[
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] | [
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48,
48,
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79,
79
] | [
1,
1,
1
] | alex<agm002331835> | P6/mmm | Au-Cd-Sm | 0.080018 | null | null | 0 | 1,472.959203 | 55.501965 |
[
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2.2376119662253315e-16
],
[
-4.601282999706767e-16,
7.5144654,
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],
[
0,
0,
7.5144654
]
] | [
71,
71,
71,
71,
12,
12,
29,
29,
29,
29
] | [
1,
1,
1
] | mp-1206144 | P4/mbm | Cu-Lu-Mg | 0.019123 | null | null | null | 2,568.334893 | 67.7061 |
[
[
0,
0,
0
],
[
0,
0,
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],
[
0,
0,
3.2941952323104076
],
[
1.71473082,
1.71473082,
5.57625303
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[
1.71473082,
1.71473082,
9.429281493241767
],
[
1.71473082,
1.71473082,
1.7232245667582338
]
] | [
[
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0,
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[
-2.0999396101123164e-16,
3.42946164,
2.0999396101123164e-16
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[
0,
0,
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] | [
71,
71,
71,
12,
29,
29
] | [
1,
1,
1
] | alex<agm002285610> | P4/mmm | Cu-Lu-Mg | 0.023052 | null | null | 0.000136 | 2,705.883501 | 72.746841 |
[
[
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[
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[
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-3.7784824964425274,
5.255708753550617
],
[
1.9100911299999999,
1.5904599846354828,
6.518964139735377... | [
[
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0,
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[
-3.943863906708425e-16,
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[
3.943863906708425e-16,
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] | [
71,
71,
71,
12,
12,
12,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002160531> | P-62m | Cu-Lu-Mg | 0.041836 | null | null | 0.000001 | 2,472.696695 | 66.764854 |
[
[
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[
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[
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[
1.87250517,
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[
0... | [
[
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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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39,
39,
39,
83,
83,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003027386> | P4/mbm | Bi-Pd-Y | 0.055082 | null | null | 0 | 5,701.684116 | 83.173721 |
[
[
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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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12,
29,
29
] | [
1,
1,
1
] | alex<agm002220387> | Fm-3m | Cu-Lu-Mg | 0.039989 | null | null | -0.000009 | 2,283.303918 | 82.308983 |
[
[
1.649851485,
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[
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],
[
0,
0,
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],
[
0,
0,
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] | [
[
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[
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3.29970297,
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[
0,
0,
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]
] | [
71,
12,
29,
29
] | [
1,
1,
1
] | alex<agm001130305> | P4/mmm | Cu-Lu-Mg | 0.072973 | null | null | 0.000018 | 2,283.303918 | 75.720688 |
[
[
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[
0,
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[
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[
1.69524094,
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]
] | [
[
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0,
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],
[
-2.0760713909545502e-16,
3.39048188,
2.0760713909545502e-16
],
[
0,
0,
8.01901332
]
] | [
71,
71,
12,
29
] | [
1,
1,
1
] | alex<agm001130304> | P4/mmm | Cu-Lu-Mg | 0.035441 | null | null | -0.000004 | 2,723.40738 | 63.405838 |
[
[
1.9288236597325141,
0.6348203109461922,
6.3067086450000005
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[
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[
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[
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3.7599021946117728
... | [
[
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0,
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[
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[
0,
0,
8.40894486
]
] | [
71,
71,
12,
12,
12,
12,
29,
29
] | [
1,
1,
1
] | alex<agm002285151> | Cmcm | Cu-Lu-Mg | 0.062598 | null | null | -0.000001 | 2,305.707658 | 54.984085 |
[
[
2.9670237182044143e-16,
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[
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5.59512160923456
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[
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4.845517450860399,
7.53032463538272
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[
1.6638500000000005,
-4.803876155296497,
4.856429879... | [
[
3.3277,
0,
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[
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8.944211158415424,
5.163942720000001
],
[
5.476749783025744e-16,
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5.163942719999998
]
] | [
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73,
73,
73,
73,
73,
73,
73,
73,
27,
27,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-1189705 | P-62m | Co-S-Ta | 0.004903 | 0 | null | -0 | 4,295.250761 | 114.646286 |
[
[
0,
0,
0
],
[
0,
0,
-5.947541155
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[
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[
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[
-2.89315805,
1.6703655789756329,
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],
[
-2.893158... | [
[
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-5.011096736926898,
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],
[
-2.8931580499999994,
5.011096736926898,
3.543096745359898e-16
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[
0,
0,
-11.89508231
]
] | [
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73,
73,
73,
73,
73,
27,
27,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | mp-1208409 | P6_322 | Co-S-Ta | 0 | 0 | null | null | 3,723.599335 | 72.654526 |
[
[
3.541375306161486,
6.311175073144229,
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[
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[
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],
[
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[
4.344025188108692,
5.477742536143458,
... | [
[
3.2087326367309004,
0,
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[
1.4625424524556254,
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1.0679293440264759
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[
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0,
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]
] | [
73,
73,
27,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm002182895> | C2/m | Co-S-Ta | 0.019643 | null | null | 0.003376 | 3,405.976377 | 21.579548 |
[
[
5.100743955033055,
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[
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[
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[
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0,
-6.011284400266521
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[
-1.0523378856255527,
1.8227026854411932,
... | [
[
-3.4004959715297103,
-5.889831792317065,
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[
-3.4004959692682,
5.889831792317065,
-2.404513759466957
],
[
6.8009919407979105,
0,
-2.404513759466957
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] | [
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69,
69,
69,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | mp-1190044 | Im-3m | Ge-Os-Tm | 0.010535 | 0 | null | -0.000003 | 6,156.111746 | 167.266663 |
[
[
1.802127880454478e-16,
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[
4.138715310000001,
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[
1.5262015211535637e-32,
-3.0056207362604127e-16,
5.109106011581041
],
[
2.0693576550000006,
-5.583107026827908,
3.223408344853... | [
[
4.13871531,
0,
2.534232228486823e-16
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[
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7.367713772733848,
4.2537515300000015
],
[
4.511423544406188e-16,
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4.253751529999998
]
] | [
39,
39,
39,
39,
39,
39,
83,
83,
46
] | [
1,
1,
1
] | alex<agm002323504> | P-62m | Bi-Pd-Y | 0.018132 | null | null | 0.009433 | 4,486.656005 | 54.302689 |
[
[
2.0094321814242893,
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[
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[
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[
3.7613856221436466,
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],
[
... | [
[
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[
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[
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] | [
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69,
69,
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32,
32,
32,
32,
32,
32,
32,
32,
32,
76,
76,
76,
76,
76,
76
] | [
1,
1,
1
] | alex<agm003345692> | Ibam | Ge-Os-Tm | 0.072169 | null | null | 0 | 5,449.738718 | 121.630699 |
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