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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1,
1,
1
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[
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[
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78,
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1,
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[
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34,
34
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[
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39,
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81,
7
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[
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1.58774117530615... | [
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77
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1,
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[
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17
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[
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53,
53,
53,
53,
53,
53
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1,
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[
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16,
16,
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16
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1,
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[
[
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80
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1,
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[
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52
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[
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[
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49,
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[
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[
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1,
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] | alex<agm004934149> | Fm-3m | O-Ru-Sn-Sr | 0.090381 | null | null | 0.015011 | 3,201.958631 | 155.828033 |
[
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[
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35
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[
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7.14840... | [
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] | [
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68,
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78
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] | alex<agm001180557> | F-43m | Er-Na-Pt | 0 | null | null | -0.00007 | 7,862.327564 | 155.033112 |
[
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[
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8
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1,
1
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[
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[
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1,
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[
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7
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[
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[
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[
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[
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77
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1,
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1,
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] | alex<agm004591407> | I4/mmm | P-Pt-Sn-Tm | 0.027564 | null | null | 0.000091 | 7,441.205963 | 139.653244 |
[
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[
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17
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1,
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35,
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35,
35,
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35
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1,
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9
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1,
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[
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20,
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2.68... | [
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19,
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78
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1,
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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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80
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[
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1
] | alex<agm001369978> | F-43m | Ca-Mg-Sm-Zn | 0.087641 | null | null | 0.000211 | 2,365.368086 | 39.687538 |
[
[
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[
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[
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[
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[
-1.1420910387134866,
-0.724698... | [
[
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[
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0,
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[
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4,
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27,
1,
1,
1,
1,
1,
1,
1,
1
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1,
1,
1
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[
[
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[
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[
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[
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-4.815739580206... | [
[
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0,
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[
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81,
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17,
17,
17,
17,
17,
17,
17
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1,
1,
1
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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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[
-3.230250555949274e-16,
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[
0,
0,
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] | [
60,
60,
48,
76,
6
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1,
1,
1
] | alex<agm004993005> | P4/mmm | C-Cd-Nd-Os | 0 | null | null | 0.00005 | 4,605.154445 | 99.060173 |
[
[
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[
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[
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[
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[
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2.30834335,
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[
2.30834335,
0,
2.3938227577272... | [
[
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[
-2.8269052949105783e-16,
4.6166867,
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[
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0,
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] | [
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31,
31,
83,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm005171421> | P4/mmm | Au-Bi-Ce-Ga | 0.033671 | null | null | 0.002178 | 1,994.07602 | 82.092194 |
[
[
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[
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[
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3.797673526576... | [
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[
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[
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] | [
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26,
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8,
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8,
8,
8,
8
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1,
1,
1
] | alex<agm002365148> | C2/m | Fe-La-O-Pt | 0.064794 | null | null | 0.030501 | 4,422.120721 | 155.161087 |
[
[
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[
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[
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6.515341385290265,
7.8941... | [
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[
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[
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29,
78,
78,
78,
78,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm005131854> | P4/mbm | Cu-La-Mg-Pt | 0.045496 | null | null | 0.000005 | 7,076.839447 | 122.875046 |
[
[
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0,
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[
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[
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[
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[
2.09697691... | [
[
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[
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[
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] | [
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60,
29,
29,
29,
32,
32,
32,
32,
45
] | [
1,
1,
1
] | alex<agm004509528> | P-4m2 | Cu-Ge-Nd-Rh | 0.098376 | null | null | 0.000069 | 2,928.721074 | 109.636307 |
[
[
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[
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-4.8182409452617... | [
[
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[
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27,
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35,
35,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm004893337> | R-3 | Bi-Br-Co-Cs | 0.025077 | null | null | 0.013693 | 6,169.565409 | 4.243745 |
[
[
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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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13,
80,
80,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004774577> | I222 | Al-Cs-Hg-S | 0.019025 | null | null | -0.000005 | 3,186.197959 | 13.020195 |
[
[
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[
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[
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[
2.1909065856624568,
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2.5114191242356676
... | [
[
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0,
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[
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[
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] | [
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38,
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38,
69,
69,
31,
31,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm005160161> | Cmc2_1 | Ga-Sr-Te-Tm | 0.017182 | null | null | 0.000048 | 4,095.542521 | 26.081589 |
[
[
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[
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[
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[
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0,
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[
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0,
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] | [
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67,
79,
6
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1,
1,
1
] | alex<agm001954245> | R-3m | Au-C-Ho | 0.083542 | null | null | 0.004421 | 2,274.412922 | 91.703163 |
[
[
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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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81,
81,
81,
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47,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005176676> | I4/mcm | Ag-Cl-Cs-Tl | 0.063462 | null | null | 0.00229 | 4,682.273827 | 17.128452 |
[
[
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[
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[
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[
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[
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53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004979612> | C2/c | Cu-I-Na-Sb | 0.038699 | null | null | -0.000085 | 4,133.45152 | 6.930222 |
[
[
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[
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[
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... | [
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] | [
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52,
82,
82,
16,
16,
16,
16,
17,
17
] | [
1,
1,
1
] | alex<agm005010457> | P2_1/m | Cl-Pb-S-Te | 0.035188 | null | null | 0.000003 | 2,568.032128 | 13.143489 |
[
[
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[
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[
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[
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[
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[
4.4259... | [
[
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0,
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[
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[
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] | [
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81,
47,
47,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004913599> | P-1 | Ag-Cl-Tl-Zr | 0.032034 | null | null | 0.000025 | 2,884.571046 | 16.676697 |
[
[
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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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72,
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30,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm005158921> | Cmc2_1 | Ca-Hf-S-Zn | 0.061416 | null | null | 0.000075 | 1,793.860399 | 40.109077 |
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