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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22
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6.03428... | [
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[
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1... | [
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1,
1
] | alex<agm003751607> | P6/mmm | Mg-Tb-Zn | 0.014298 | null | null | -0.000456 | 2,252.203353 | 63.387833 |
[
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30
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1,
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[
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[
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30
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[
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[
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[
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[
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12,
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30
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[
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[
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65,
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1,
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] | alex<agm003328641> | Immm | Mg-Tb-Zn | 0.075007 | null | null | 0.000208 | 2,598.542328 | 58.910198 |
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1,
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[
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12,
12
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1,
1
] | mp-1094601 | C2/m | Li-Mg | 0.009168 | 0 | null | -0.000123 | 1,845.049362 | 21.328773 |
[
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30,
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] | [
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1,
1
] | alex<agm003435598> | P4/mmm | Mg-Tb-Zn | 0.092642 | null | null | 0.000814 | 2,545.254463 | 64.194702 |
[
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[
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4.1571379038081... | [
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65,
12,
30,
30,
30,
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30,
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1,
1,
1
] | alex<agm003511031> | P-4m2 | Mg-Tb-Zn | 0.046451 | null | null | 0.000137 | 2,334.23215 | 65.479164 |
[
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[
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1.915596660... | [
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] | [
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65,
12,
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12,
30,
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1,
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] | alex<agm003307392> | C2/m | Mg-Tb-Zn | 0.084648 | null | null | 0.000102 | 2,435.560908 | 48.765774 |
[
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[
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5.679282... | [
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65,
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1.8... | [
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] | alex<agm003645303> | P4/mmm | Mg-Tb-Zn | 0.042016 | null | null | 0.000017 | 2,753.945354 | 46.838455 |
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1,
1
] | alex<agm002286644> | Cmcm | Mg-Tb-Zn | 0.077572 | null | null | 0 | 2,349.382521 | 48.344337 |
[
[
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3.854552292043557e-17,
4.5988242988602455
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[
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[
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[
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1.826571540125778
... | [
[
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0,
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[
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[
4.157593303750156e-16,
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] | [
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65,
65,
12,
12,
12,
30,
30
] | [
1,
1,
1
] | alex<agm003332152> | P-62m | Mg-Tb-Zn | 0.09392 | null | null | 0.002466 | 2,590.733297 | 52.182686 |
[
[
1.79745582,
1.79745582,
2.172321698496534
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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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0,
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[
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[
0,
0,
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] | [
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65,
65,
65,
65,
12,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm003645302> | P4/mmm | Mg-Tb-Zn | 0.008003 | null | null | 0.002526 | 2,750.964782 | 66.442451 |
[
[
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[
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[
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[
2.13665... | [
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[
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] | [
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65,
65,
12,
12,
12,
30,
30,
30
] | [
1,
1,
1
] | alex<agm002161585> | P-62m | Mg-Tb-Zn | 0.01995 | null | null | -0.000001 | 2,530.163407 | 53.807426 |
[
[
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[
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[
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[
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[
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1.45837234044... | [
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[
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] | [
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65,
12,
12,
30,
30
] | [
1,
1,
1
] | alex<agm003611308> | P6_3/mmc | Mg-Tb-Zn | 0.030218 | null | null | -0.000295 | 2,530.163407 | 54.500542 |
[
[
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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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65,
65,
12,
30,
30
] | [
1,
1,
1
] | alex<agm002286292> | P4/mmm | Mg-Tb-Zn | 0.015432 | null | null | 0.001772 | 2,751.566813 | 58.90984 |
[
[
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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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] | [
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65,
65,
65,
65,
65,
65,
12,
12,
30,
30,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm003567591> | P6_3/mcm | Mg-Tb-Zn | 0.077316 | null | null | 0.000006 | 2,805.794389 | 64.645058 |
[
[
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[
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[
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[
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1.4274433256783552,
... | [
[
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[
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[
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] | [
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65,
65,
12,
12,
30,
30,
30,
30
] | [
1,
1,
1
] | alex<agm003342927> | P-3m1 | Mg-Tb-Zn | 0.068067 | null | null | 0.000324 | 2,540.486833 | 54.965134 |
[
[
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3.201695054288781,
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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,
47
] | [
1,
1,
1
] | mp-1187000 | Fm-3m | Ag-Ga-Sm | 0.013083 | 0 | null | 0.000005 | 2,541.694989 | 59.398724 |
[
[
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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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[
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0,
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] | [
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62,
31,
47
] | [
1,
1,
1
] | alex<agm001205769> | P4/mmm | Ag-Ga-Sm | 0.062956 | null | null | 0.00332 | 2,541.694989 | 60.866558 |
[
[
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[
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[
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[
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0,
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[
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[
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] | [
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62,
31,
47
] | [
1,
1,
1
] | alex<agm001133136> | P4/mmm | Ag-Ga-Sm | 0.043857 | null | null | 0.000002 | 2,541.694989 | 58.439545 |
[
[
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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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0,
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[
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] | [
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31,
31,
31,
47
] | [
1,
1,
1
] | mp-1218984 | I-4m2 | Ag-Ga-Sm | 0 | 0 | null | 0.000002 | 2,170.643256 | 64.828239 |
[
[
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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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31,
31,
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47,
47,
47,
47
] | [
1,
1,
1
] | mp-1219151 | Pm | Ag-Ga-Sm | 0 | 0 | null | 0.000027 | 2,177.533057 | 61.107101 |
[
[
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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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62,
62,
62,
31,
31,
31,
31,
31,
31,
47,
47
] | [
1,
1,
1
] | alex<agm003412709> | Fmmm | Ag-Ga-Sm | 0.020616 | null | null | -0.000002 | 2,396.845524 | 67.614655 |
[
[
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[
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[
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[
3... | [
[
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[
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[
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0,
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] | [
3,
3,
3,
3,
12,
12
] | [
1,
1,
1
] | mp-1094586 | Cmcm | Li-Mg | 0.010678 | 0 | null | -0.000008 | 1,845.049362 | 22.107143 |
[
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[
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[
1.405... | [
[
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[
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[
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] | [
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47,
47,
47,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003346224> | Ibam | Ag-Ga-Sm | 0.090441 | null | null | 0.000004 | 1,986.91469 | 56.739216 |
[
[
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[
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[
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[
... | [
[
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0,
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[
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[
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] | [
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31,
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31,
31,
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31,
31,
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47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003346223> | Ibam | Ag-Ga-Sm | 0.043434 | null | null | 0 | 2,104.598209 | 61.311386 |
[
[
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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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31,
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47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003335087> | Cmce | Ag-Ga-Sm | 0.091863 | null | null | 0.000002 | 2,120.391986 | 66.825615 |
[
[
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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,
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62,
62,
62,
62,
31,
47,
47
] | [
1,
1,
1
] | alex<agm003529952> | C2/m | Ag-Ga-Sm | 0.08804 | null | null | 0 | 2,797.367764 | 48.419792 |
[
[
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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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62,
31,
31,
47,
47
] | [
1,
1,
1
] | alex<agm002275377> | P-6m2 | Ag-Ga-Sm | 0.009112 | null | null | -0 | 2,285.721717 | 62.6465 |
[
[
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[
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[
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[
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[
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[
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... | [
[
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[
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[
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] | [
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62,
31,
31,
47,
47
] | [
1,
1,
1
] | alex<agm002372916> | P6_3/mmc | Ag-Ga-Sm | 0.036208 | null | null | -0.000002 | 2,285.721717 | 68.50901 |
[
[
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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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31,
47
] | [
1,
1,
1
] | alex<agm001266465> | P-6m2 | Ag-Ga-Sm | 0.012234 | null | null | 0 | 2,285.721717 | 66.240479 |
[
[
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[
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[
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1,
1
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[
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1,
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31,
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1,
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1,
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1,
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1,
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[
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31,
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47
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1,
1,
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[
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[
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47
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1,
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1,
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[
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[
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[
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3,
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12
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1,
1,
1
] | mp-1094607 | C2/c | Li-Mg | 0.012266 | 0 | null | -0.000003 | 1,845.049362 | 22.655329 |
[
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1,
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[
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31,
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] | [
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1,
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] | alex<agm003529951> | C2/m | Ag-Ga-Sm | 0.099005 | null | null | 0.000354 | 2,858.162638 | 46.29953 |
[
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[
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2.166178707... | [
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[
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1,
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] | alex<agm003663192> | P-6m2 | Ag-Ga-Sm | 0.054379 | null | null | -0 | 1,766.996971 | 59.748093 |
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[
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3.412216274974184,
3.05... | [
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1,
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] | alex<agm003506554> | P-3m1 | Ag-Ga-Sm | 0.09378 | null | null | 0.000001 | 1,936.613098 | 49.943935 |
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[
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5.62... | [
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] | [
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] | alex<agm003418577> | P4/mmm | Ag-Ga-Sm | 0.059522 | null | null | 0.000161 | 2,597.832113 | 57.266304 |
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[
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[
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] | alex<agm002276618> | R-3m | Ag-Ga-Sm | 0.077746 | null | null | 0.000002 | 2,275.302002 | 67.817238 |
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[
0,
0,
-8.75815715
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
31,
31,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003502490> | Immm | Ag-Ga-Sm | 0.09726 | null | null | 0.000004 | 2,720.737519 | 50.837078 |
[
[
-9.927416883693868e-17,
1.6212702128655743,
3.308646605
],
[
2.4489906949999996,
4.797084397134426,
4.4369413339818935e-16
],
[
2.4489906949999996,
6.0778136588495695,
3.3086466050000003
],
[
-2.085211929024844e-17,
0.3405409511504296,
2.085211929024844e... | [
[
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0,
2.999148615773402e-16
],
[
-3.930108714464579e-16,
6.41835461,
3.930108714464579e-16
],
[
0,
0,
6.61729321
]
] | [
62,
62,
31,
31,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003720823> | Pmmn | Ag-Ga-Sm | 0.078095 | null | null | -0 | 1,934.265449 | 54.181328 |
[
[
-1.54671628,
-0.8929970606179766,
-1.2309826311640002
],
[
-1.54671628,
-0.8929970606179766,
-6.286560368836
],
[
-1.5467162799999998,
0.8929970606179765,
-8.748525631164
],
[
-1.5467162799999998,
0.8929970606179765,
-13.804103368836
],
[
-1.5467... | [
[
-1.5467162800000005,
-2.67899118185393,
-3.788362282982203e-16
],
[
-1.5467162799999996,
2.67899118185393,
1.8941811414911015e-16
],
[
0,
0,
-15.035086
]
] | [
3,
3,
3,
3,
12,
12
] | [
1,
1,
1
] | mp-977207 | P6_3/mmc | Li-Mg | 0.023194 | 0 | 20.581342 | 0.000046 | 1,845.049362 | 20.912992 |
[
[
0,
0,
0
],
[
2.27184777,
0,
5.266328595192384
],
[
-1.3911055498402762e-16,
2.27184777,
5.266328595192384
],
[
2.27184777,
2.27184777,
1.2109039317732502
],
[
2.27184777,
2.27184777,
6.53902159822675
],
[
-1.3911055498402762e-16,
... | [
[
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0,
2.7822110996805524e-16
],
[
-2.7822110996805524e-16,
4.54369554,
2.7822110996805524e-16
],
[
0,
0,
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]
] | [
62,
31,
31,
31,
31,
31,
31,
47
] | [
1,
1,
1
] | alex<agm002373002> | P4/mmm | Ag-Ga-Sm | 0.037645 | null | null | -0 | 2,086.970469 | 57.623859 |
[
[
2.7272547064851853,
3.603020285464543,
7.361920268274091
],
[
0,
0,
0
],
[
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1.687063698755478,
4.3550234887577925
],
[
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2.1562955235776298,
1.749807906120523
],
[
4.392012240105808,
3.1337884606423914,
... | [
[
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0,
1.2429132751373473
],
[
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5.290083984220021,
1.9217054218945369
],
[
0,
0,
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]
] | [
62,
62,
62,
31,
31,
31,
31,
47,
47
] | [
1,
1,
1
] | alex<agm003339140> | C2/m | Ag-Ga-Sm | 0.016039 | null | null | 0.000699 | 2,358.310194 | 63.076088 |
[
[
1.3723249472527824e-16,
-2.241176718394639,
3.881831945
],
[
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2.241176718394639,
3.881831945
],
[
2.221123525,
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4.719450691899821
],
[
2.221123525,
2.6363659640906243,
1.5221065990500897
],
[
2.22112... | [
[
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0,
2.720091815402136e-16
],
[
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6.723530155183917,
3.8818319450000014
],
[
4.1169748417583454e-16,
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3.8818319449999987
]
] | [
62,
62,
31,
31,
31,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003349745> | P-62m | Ag-Ga-Sm | 0.085771 | null | null | -0.000103 | 1,932.200724 | 68.408348 |
[
[
2.839853001324192,
3.8818349708639657,
6.291802010527867
],
[
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1.5420403870045496,
3.1804479779313466
],
[
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6.221629554723381,
9.403156043124387
],
[
2.8267964412941806,
0.5858851968790995,
6.340582838286339
],
[... | [
[
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0,
1.1299117429856989
],
[
1.4582314137915233,
7.763669941727931,
3.002789638070035
],
[
0,
0,
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]
] | [
62,
62,
62,
31,
31,
31,
31,
31,
31,
31,
31,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003376322> | Immm | Ag-Ga-Sm | 0.006881 | null | null | -0.000133 | 2,184.804985 | 61.967583 |
[
[
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1.871581505,
1.7338663211365353
],
[
1.8715815049999998,
1.871581505,
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],
[
1.8715815049999998,
1.871581505,
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],
[
1.8715815049999998,
1.871581505,
12.721672186848046
],
[
1.8715815049999998,
1.8... | [
[
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0,
2.292026299441636e-16
],
[
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3.74316301,
2.292026299441636e-16
],
[
0,
0,
18.1288395
]
] | [
62,
62,
62,
62,
62,
31,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003643267> | P4/mmm | Ag-Ga-Sm | 0.032302 | null | null | 0.001046 | 2,447.825938 | 62.411343 |
[
[
2.267849854583615,
4.374037435149438,
6.174486248261574
],
[
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0.9880218348712068,
13.943687433261573
],
[
2.267849854583615,
4.374037435149438,
1.5947149367384277
],
[
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0.9880218348712068,
9.363916121738427
... | [
[
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0,
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],
[
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5.362059270020644,
3.564901532632845e-16
],
[
0,
0,
15.53840237
]
] | [
62,
62,
62,
62,
62,
62,
31,
31,
31,
31,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003330982> | Cmcm | Ag-Ga-Sm | 0.045267 | null | null | 0.000131 | 2,315.141666 | 59.604042 |
[
[
0,
0,
0
],
[
2.12348409,
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],
[
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1.72763463729418,
6.1365972308521135
],
[
2.12348409,
3.3610318850419696,
4.056724567927313
],
[
-1.718510954369506e-16,
2.80654137268966,
2.0871617511246625... | [
[
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0,
2.60051799385883e-16
],
[
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4.1119754368283665,
-1.1576433857020398
],
[
0,
0,
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]
] | [
62,
31,
31,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003461755> | Cmmm | Ag-Ga-Sm | 0.035491 | null | null | -0.000093 | 1,851.053046 | 60.952007 |
[
[
1.8756158515300776,
1.2523185,
1.1747754028446302
],
[
0.8215960280533544,
1.2523185,
3.922292020864379
],
[
1.246471534101846,
3.7569554999999997,
5.950643851122366
],
[
2.300491357578569,
3.7569554999999997,
3.203127233102617
],
[
2.91004145457... | [
[
3.122087385631924,
0,
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],
[
-3.067295685076029e-16,
5.009274,
3.067295685076029e-16
],
[
0,
0,
7.77939774
]
] | [
3,
3,
3,
3,
12,
12
] | [
1,
1,
1
] | mp-976982 | Cmcm | Li-Mg | 0.016492 | 0 | 21.025331 | -0.000047 | 1,845.049362 | 24.63233 |
[
[
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3.726598311085926,
5.048262704149984
],
[
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3.9125805351220224,
9.954719847231953
],
[
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1.649132512372556,
7.080214764963774
],
[
4.096261349511487,
1.463150288336459,
2.173757621881804
],
[
... | [
[
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0,
0.9636247462410064
],
[
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5.375730823458482,
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],
[
0,
0,
10.36126301
]
] | [
62,
62,
62,
62,
31,
31,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003403218> | C2/m | Ag-Ga-Sm | 0.069745 | null | null | 0.000307 | 2,331.601315 | 53.708294 |
[
[
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2.65734472,
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[
1.858649035,
0,
1.1380942957255335e-16
],
[
-1.62715435278956e-16,
2.65734472,
1.62715435278956e-16
],
[
0,
0,
2.65734472
]
] | [
[
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0,
2.276188591451067e-16
],
[
-3.25430870557912e-16,
5.31468944,
3.25430870557912e-16
],
[
0,
0,
5.31468944
]
] | [
65,
69,
49,
49
] | [
1,
1,
1
] | alex<agm001209296> | P4/mmm | In-Tb-Tm | 0.004724 | null | null | -0.000006 | 2,646.902939 | 51.002308 |
[
[
-8.53797188477887,
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],
[
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],
[
-4.392884117301095,
-0.7649775243913806,
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],
[
-5.472619162777814,
-6.446984732758746,
-11.416947191487347... | [
[
-2.296677325230553,
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-3.662995279067966
],
[
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0,
-3.662995279067966
],
[
0,
0,
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]
] | [
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65,
65,
65,
65,
65,
69,
69,
69,
69,
69,
69,
69,
69,
49
] | [
1,
1,
1
] | alex<agm003698874> | R-3 | In-Tb-Tm | 0.097603 | null | null | -0.000006 | 3,047.806631 | 40.585777 |
[
[
0,
0,
0
],
[
0.6962187185259907,
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],
[
3.018894192806413,
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2.7803036349666854
],
[
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3.2437221943473227,
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],
[
2.4676782130335533,
6.892186457618845,
... | [
[
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0,
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],
[
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],
[
0,
0,
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]
] | [
65,
69,
69,
69,
69,
69,
49,
49
] | [
1,
1,
1
] | alex<agm003467100> | Immm | In-Tb-Tm | 0.091774 | null | null | 0.000006 | 2,895.172751 | 43.562767 |
[
[
0,
0,
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],
[
0,
0,
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],
[
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4.63982067
],
[
1.78408809,
1.78408809,
2.1848777688154151e-16
]
] | [
[
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0,
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],
[
-2.1848777688154151e-16,
3.56817618,
2.1848777688154151e-16
],
[
0,
0,
9.27964134
]
] | [
65,
65,
69,
49
] | [
1,
1,
1
] | alex<agm001154590> | P4/mmm | In-Tb-Tm | 0.048048 | null | null | 0.000829 | 2,890.061188 | 45.02422 |
[
[
4.136633880000001,
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[
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],
[
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],
[
1.37887796,
1.4462818882145485,
7.860130741363268
],
[
1.378877... | [
[
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0,
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],
[
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8.063910191875003,
4.655700720000001
],
[
4.937720902545721e-16,
-8.063910191875003,
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]
] | [
65,
65,
65,
65,
65,
65,
69,
69,
69,
69,
69,
69,
49,
49
] | [
1,
1,
1
] | alex<agm003542064> | P6_3/m | In-Tb-Tm | 0.059636 | null | null | -0.000002 | 2,985.014401 | 57.219109 |
[
[
2.41181301,
0,
4.827734355
],
[
-1.4777833009518616e-16,
2.41340328,
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],
[
-1.4777833009518616e-16,
2.41340328,
4.827734355
],
[
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2.41340328,
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],
[
2.41181301,
2.41340328,
2.40299763015440... | [
[
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0,
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],
[
-2.9555666019037233e-16,
4.82680656,
2.9555666019037233e-16
],
[
0,
0,
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]
] | [
65,
65,
65,
69,
69,
69,
49,
49
] | [
1,
1,
1
] | alex<agm003329849> | Pmmm | In-Tb-Tm | 0.006266 | null | null | 0.005309 | 2,891.793156 | 44.508316 |
[
[
1.3588876877950276,
3.77754675,
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],
[
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],
[
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],
[
1.6943602519236811,
1.25918225,
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],
[
2.3808067199709395,
... | [
[
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0,
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],
[
-3.084107024011325e-16,
5.036729,
3.084107024011325e-16
],
[
0,
0,
8.05849679
]
] | [
3,
3,
3,
3,
12,
12
] | [
1,
1,
1
] | mp-977218 | Cmcm | Li-Mg | 0.033543 | 0 | 20.530371 | 0.000017 | 1,845.049362 | 21.218294 |
[
[
2.453400775,
2.453400775,
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],
[
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2.453400775,
5.007264995
],
[
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0,
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],
[
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0,
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],
[
-1.5022747030646927e-16,
2.453400775,
2.5535907815175145
],
... | [
[
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0,
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],
[
-3.0045494061293854e-16,
4.90680155,
3.0045494061293854e-16
],
[
0,
0,
10.01452999
]
] | [
65,
65,
65,
65,
65,
65,
69,
49
] | [
1,
1,
1
] | alex<agm003773724> | P4/mmm | In-Tb-Tm | 0.015976 | null | null | 0.000016 | 2,997.923414 | 55.831772 |
[
[
1.77548406,
1.77548406,
4.562039585
],
[
0,
0,
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],
[
0,
0,
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],
[
1.77548406,
1.77548406,
2.174340871016147e-16
]
] | [
[
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0,
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],
[
-2.174340871016147e-16,
3.55096812,
2.174340871016147e-16
],
[
0,
0,
9.12407917
]
] | [
65,
69,
69,
49
] | [
1,
1,
1
] | alex<agm001154589> | P4/mmm | In-Tb-Tm | 0.029642 | null | null | 0.000001 | 2,893.49678 | 35.970192 |
[
[
2.39702663,
0,
1.4677554949502334e-16
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[
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],
[
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0,
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],
[
2.39702663,
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]
] | [
[
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0,
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],
[
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4.8134498,
2.9473879452132335e-16
],
[
0,
0,
4.8134498
]
] | [
65,
69,
69,
49
] | [
1,
1,
1
] | alex<agm001209951> | P4/mmm | In-Tb-Tm | 0.006255 | null | null | 0.00525 | 2,893.49678 | 46.070946 |
[
[
2.55879439,
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],
[
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0,
0
],
[
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],
[
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3.36635463
],
[
-1.770213979402448e-16,
2.8909788203993836,
... | [
[
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0,
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],
[
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[
3.5702723653449456e-16,
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] | [
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69,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003772508> | P-6m2 | In-Tb-Tm | 0.077588 | null | null | -0.000059 | 2,354.698094 | 33.912498 |
[
[
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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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69,
69,
69,
69,
69,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003650374> | P4/mmm | In-Tb-Tm | 0.038785 | null | null | 0.000174 | 2,754.651642 | 42.199295 |
[
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[
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69,
69,
69,
69,
69,
69,
69,
69,
49,
49
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1,
1,
1
] | alex<agm003737612> | Cmc2_1 | In-Tb-Tm | 0.052485 | null | null | 0.000593 | 2,966.980058 | 36.121811 |
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[
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1.82... | [
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69,
69,
69,
69,
49,
49,
49,
49,
49
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1,
1,
1
] | alex<agm003650376> | P4/mmm | In-Tb-Tm | 0.000438 | null | null | 0.000002 | 2,651.731664 | 40.881893 |
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[
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-0.6921042749578... | [
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69,
69,
69,
49,
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1,
1,
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] | alex<agm003303859> | R-3m | In-Tb-Tm | 0.02969 | null | null | 0.000142 | 2,860.407705 | 47.336174 |
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13.182661613655652... | [
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69,
69,
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69,
69,
69,
69,
69,
69,
69,
49,
49
] | [
1,
1,
1
] | alex<agm003467101> | Cmcm | In-Tb-Tm | 0.097409 | null | null | 0.000737 | 3,001.122783 | 43.339413 |
[
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[
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1.9111019137261... | [
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0,
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] | [
3,
3,
3,
3,
12,
12
] | [
1,
1,
1
] | mp-982380 | Cm | Li-Mg | 0.007871 | 0 | null | -0.000048 | 1,845.049362 | 22.086369 |
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[
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] | [
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65,
65,
65,
65,
69,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003650373> | P4/mmm | In-Tb-Tm | 0.02697 | null | null | 0.000089 | 2,744.934287 | 57.337418 |
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[
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65,
69,
69,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003566773> | P6_3/mcm | In-Tb-Tm | 0.005972 | null | null | 0.004789 | 2,810.324873 | 46.962582 |
[
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[
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2.285940591715031... | [
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65,
65,
65,
65,
65,
65,
69,
69,
49
] | [
1,
1,
1
] | alex<agm003517225> | C2/m | In-Tb-Tm | 0.096345 | null | null | -0.000037 | 3,026.744046 | 53.684406 |
[
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[
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0,
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[
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] | [
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69,
49
] | [
1,
1,
1
] | alex<agm001842420> | I4mm | In-Tb-Tm | 0.038435 | null | null | 0.000658 | 2,814.691208 | 32.824173 |
[
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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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69,
69,
69,
69,
69,
69,
49,
49
] | [
1,
1,
1
] | alex<agm003502173> | C2/m | In-Tb-Tm | 0.033246 | null | null | 0.000871 | 2,919.85051 | 38.784763 |
[
[
0,
0,
0
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[
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[
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[
3.33864939... | [
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[
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[
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69,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003564579> | P6_3/mcm | In-Tb-Tm | 0.001272 | null | null | 0.002978 | 2,818.927868 | 51.98267 |
[
[
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[
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2.6696888277142063,
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[
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[
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[
3.8607795449999998... | [
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0,
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[
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[
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65,
69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003545891> | P6_3/m | In-Tb-Tm | 0.07568 | null | null | 0.001399 | 2,724.919661 | 44.554031 |
End of preview. Expand in Data Studio
Alex-MP-20
A dataset of crystal structures derived from the Alexandria (Alex) and Materials Project (MP-20) databases. It contains DFT-computed properties for ~675 k unique structures split into train / val / test partitions.
Schema
| Column | Type | Description |
|---|---|---|
pos |
List[List[float]] | Fractional atomic coordinates |
cell |
List[List[float]] | Unit-cell lattice vectors (3×3) |
atomic_numbers |
List[int] | Atomic number for each site |
pbc |
List[int] | Periodic boundary flags (3,) |
ids |
string | Structure identifier |
space_group |
string | International space-group symbol |
chemical_system |
string | Element set (e.g. "Fe-O") |
energy_above_hull |
float64 | Thermodynamic stability (eV/atom) |
dft_band_gap |
float64 | DFT band gap (eV) |
dft_bulk_modulus |
float64 | DFT bulk modulus (GPa) |
dft_mag_density |
float64 | DFT magnetic moment density (muB/Ang^3) |
hhi_score |
float64 | Herfindahl–Hirschman elemental scarcity index |
ml_bulk_modulus |
float64 | ML-predicted bulk modulus (GPa) |
Splits
| Split | Examples |
|---|---|
| train | 540 162 |
| val | 67 521 |
| test | 67 521 |
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