pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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0,
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9,
9,
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9,
9,
9
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1,
1
] | alex<agm004497430> | R-3m | F-Mg-Nb-Rb | 0.061153 | null | null | 0.00347 | 3,933.893621 | 37.946621 |
[
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34,
34,
34
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1,
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[
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[
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45,
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45
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1,
1,
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] | alex<agm005044606> | Cmcm | B-Ba-P-Rh | 0.075967 | null | null | 0.000045 | 6,078.31181 | 111.258347 |
[
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16,
16
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[
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40,
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[
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1,
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[
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[
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7... | [
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17
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1,
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] | mp-1113288 | Fm-3m | Cl-Cu-Er-Rb | 0.050092 | 2.2573 | null | null | 3,187.379101 | 24.289471 |
[
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79
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[
[
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8
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[
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[
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47,
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35
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[
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17
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[
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0.3629031024763902... | [
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46
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1,
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28,
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16,
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16
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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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80,
17,
17
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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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1,
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] | alex<agm002150709> | P-62m | Fe-Pr-Te | 0.043768 | null | null | -0.000036 | 3,415.111429 | 52.496109 |
[
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[
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4.756041139413831,... | [
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17,
17,
17,
17,
17,
17
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1,
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] | alex<agm004929845> | C2/m | Cl-Cu-Er-Rb | 0.036567 | null | null | 0 | 3,187.379101 | 14.500712 |
[
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[
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] | [
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67,
29,
44,
6
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1,
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] | alex<agm004992917> | P4/mmm | C-Cu-Ho-Ru | 0.016872 | null | null | 0.000005 | 3,815.40106 | 101.858894 |
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[
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] | [
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16
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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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20,
31,
31,
44
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1,
1
] | alex<agm001661879> | P4/mmm | Ba-Ca-Ga-Ru | 0.092879 | null | null | 0.000045 | 3,468.302622 | 53.417728 |
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[
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[
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] | [
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13,
13,
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[
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[
-3.5825750456795378,
-3.8054988398911... | [
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[
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47,
1,
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1,
1,
1,
1,
78,
78
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1,
1,
1
] | alex<agm004973536> | R-3m | Ag-H-Pr-Pt | 0.096295 | null | null | 0.000045 | 6,476.872725 | 74.695198 |
[
[
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[
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[
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[
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[
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62,
62,
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46,
16,
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16,
16,
16,
16,
16,
16,
16,
16
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1,
1,
1
] | alex<agm005159466> | Cmc2_1 | Ce-Pd-S-Sm | 0.052035 | null | null | 0.005719 | 3,364.973033 | 61.098946 |
[
[
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[
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[
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[
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1.160904824341918... | [
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[
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] | [
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26,
27,
5,
5
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1,
1,
1
] | alex<agm005021081> | I-4m2 | B-Ce-Co-Fe | 0.028843 | null | null | 0.004091 | 2,585.404542 | 151.396622 |
[
[
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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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68,
69,
13
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1,
1,
1
] | alex<agm001382820> | F-43m | Al-Er-Li-Tm | 0.015642 | null | null | -0.00001 | 2,967.538382 | 44.631748 |
[
[
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[
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[
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[
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[
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[
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20,
20,
60,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004812279> | P2/m | Ca-Na-Nd-O | 0.047299 | null | null | 0.00005 | 1,961.806639 | 89.171272 |
[
[
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[
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6.534994568842687,
7.967393... | [
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[
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[
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44,
44,
44,
44,
44,
44,
44,
44,
44,
44
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1,
1,
1
] | alex<agm005134242> | P4/mbm | B-Mg-Ru-Tb | 0.08145 | null | null | 0.000525 | 5,849.006619 | 176.653122 |
[
[
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[
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[
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[
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[
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29,
29,
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17,
17,
17,
17,
17,
17,
17,
17
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1,
1,
1
] | alex<agm004678276> | P-3m1 | Cl-Cu-Er-Rb | 0.037224 | null | null | 0.002398 | 3,134.143927 | 26.601757 |
[
[
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[
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... | [
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[
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[
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8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004968245> | P2_1/c | Dy-Li-O-Pd | 0.008628 | null | null | 0.006703 | 3,623.062767 | 135.426788 |
[
[
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[
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[
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[
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59,
59,
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59,
59,
30,
30,
34,
53,
53,
53
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1,
1,
1
] | alex<agm004636617> | C2/m | I-Pr-Se-Zn | 0.087918 | null | null | -0.000045 | 3,375.415364 | 37.915215 |
[
[
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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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30,
49,
80
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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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2.06519923,
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[
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[
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] | [
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29,
46,
78
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1,
1,
1
] | alex<agm005213913> | Pmmm | Cu-Ho-Pd-Pt | 0.028035 | null | null | -0.000005 | 6,100.655572 | 123.485352 |
[
[
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[
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[
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[
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1.5... | [
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[
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] | [
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13,
14,
14,
28
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1,
1,
1
] | alex<agm005018808> | I-4m2 | Al-Ni-Si-Sr | 0.025437 | null | null | 0.000116 | 1,891.57764 | 78.375221 |
[
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[
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[
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[
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[
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[
0.34... | [
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[
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[
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] | [
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81,
1,
1,
9,
9,
9,
9,
9,
9,
9,
9
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1,
1,
1
] | alex<agm004910108> | P2/m | Ca-F-H-Tl | 0.088597 | null | null | -0.004291 | 4,077.67764 | 24.299606 |
[
[
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[
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[
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[
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[
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3.9855705,
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[
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] | [
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1,
46,
78,
78
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1,
1,
1
] | alex<agm001667458> | P4/mmm | Al-H-Pd-Pt | 0.076551 | null | null | 0.000039 | 8,458.991618 | 175.76181 |
[
[
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[
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[
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[
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[
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-1.6828466511... | [
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[
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0,
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[
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] | [
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69,
21,
21,
80,
80,
80,
80
] | [
1,
1,
1
] | alex<agm004806766> | R-3m | Hg-La-Sc-Tm | 0.040732 | null | null | 0.000725 | 3,204.887382 | 51.006596 |
[
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[
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[
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[
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] | [
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81,
50,
9,
9,
9,
9,
9,
9
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1,
1,
1
] | alex<agm005071062> | P1 | Al-F-Sn-Tl | 0.021024 | null | null | 0.000017 | 3,698.606152 | 19.3925 |
[
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[
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[
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... | [
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] | [
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68,
29,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005098140> | C2 | Cl-Cu-Er-Rb | 0.015632 | null | null | 0.003533 | 2,732.950554 | 10.191885 |
[
[
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[
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[
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... | [
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[
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58,
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67,
67,
67,
4,
4,
7,
7,
7,
7,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm004782588> | Cmcm | Be-Ce-Ho-N | 0.083525 | null | null | -0.000029 | 2,842.888412 | 130.408508 |
[
[
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[
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[
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[
-1.19167250746295... | [
[
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[
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3.89229779,
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[
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] | [
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66,
4,
4,
4,
4,
29,
77,
77,
77
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1,
1,
1
] | alex<agm004529293> | P-4m2 | Be-Cu-Dy-Ir | 0.028664 | null | null | 0.000082 | 6,486.45765 | 138.532761 |
[
[
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0,
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[
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[
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[
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[
-1.2176114237226757e... | [
[
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[
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3.97702072,
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[
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0,
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] | [
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67,
28,
28,
28,
28,
33,
33,
33,
78
] | [
1,
1,
1
] | alex<agm004517181> | P-4m2 | As-Ho-Ni-Pt | 0.063822 | null | null | 0.000013 | 4,112.871243 | 114.119148 |
[
[
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[
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[
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5.40... | [
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[
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] | [
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57,
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1,
1,
1,
1,
1,
1
] | [
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] | alex<agm002340578> | Fm-3m | H-La-Re | 0.036064 | null | null | 0.000057 | 3,180.258535 | 50.461258 |
[
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[
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-2.7673587273365094,
-3.065902050331465... | [
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[
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0,
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[
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0,
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] | [
66,
66,
66,
66,
13,
81,
47,
47
] | [
1,
1,
1
] | alex<agm004799741> | R-3m | Ag-Al-Dy-Tl | 0.01237 | null | null | 0.00026 | 3,347.461309 | 52.876614 |
[
[
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[
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[
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[
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-1.092812829073926... | [
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[
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[
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59,
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59,
59,
59,
44,
44,
34,
17,
17,
17
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1,
1,
1
] | alex<agm004627880> | C2/m | Cl-Pr-Ru-Se | 0.064075 | null | null | 0.001167 | 3,688.495998 | 61.38147 |
[
[
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[
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[
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[
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] | [
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59,
78,
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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49,
28,
78
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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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1... | [
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[
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83,
83,
35,
8,
8,
8,
8
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1,
1
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[
[
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[
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68,
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17,
17
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1,
1
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[
[
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[
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] | [
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71,
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80
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1,
1,
1
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[
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[
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[
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15,
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35,
8,
8,
8,
8,
8,
8,
8,
8
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1,
1,
1
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[
[
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[
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[
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56,
11,
1,
1,
1,
1
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1,
1,
1
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[
[
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0,
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[
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[
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[
2.051507335,
2.051507335,
2.51237189... | [
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[
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62,
32,
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77,
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8
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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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30,
30,
32
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1,
1,
1
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[
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[
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1.883718365,
1.4193454241009575... | [
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[
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26,
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29,
33,
33
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1,
1,
1
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[
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[
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[
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-5.35029... | [
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[
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] | [
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26,
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50,
16,
16
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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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0,
9.364824905907017... | [
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] | [
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83,
33,
33,
78,
78,
78,
78
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1,
1,
1
] | alex<agm004772408> | P4/mmm | As-Bi-Cs-Pt | 0.065969 | null | null | 0.000221 | 7,666.074543 | 57.29681 |
[
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[
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[
3.5226... | [
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[
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] | [
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58,
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51,
46,
46,
46,
46
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1,
1,
1
] | alex<agm002179812> | Pnma | Ce-Pd-Sb | 0.003028 | null | null | 0.014112 | 4,615.047679 | 86.810005 |
[
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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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68,
29,
29,
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17,
17,
17,
17,
17,
17,
17
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1,
1,
1
] | alex<agm004885721> | C2/m | Cl-Cu-Er-Rb | 0.071997 | null | null | 0.005369 | 2,483.083244 | 8.737414 |
[
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[
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2.8611223088... | [
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[
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] | [
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21,
24,
24,
8,
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8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004889204> | I-4m2 | Ca-Cr-O-Sc | 0.075211 | null | null | 0.006478 | 2,374.553998 | 78.636154 |
[
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... | [
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8,
8,
8,
8,
8,
8,
8
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1,
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] | alex<agm004968566> | P2_1/c | Ca-Cr-O-Sc | 0.077394 | null | null | 0.008579 | 2,137.343039 | 149.405945 |
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[
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27,
50,
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9,
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9,
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9
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1,
1,
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] | alex<agm005096808> | P312 | Co-F-Mg-Sn | 0.036309 | null | null | 0.023133 | 1,684.48468 | 32.350182 |
[
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[
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-3.478019662... | [
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9,
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1,
1,
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] | alex<agm004882049> | R-3 | Be-Cs-F-Zn | 0.0351 | null | null | -0.005481 | 3,317.137449 | 15.407907 |
[
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[
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[
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8,
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8,
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1,
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] | alex<agm004884413> | C2/m | Au-O-P-Ru | 0.036208 | null | null | 0.016151 | 2,839.170763 | 45.367809 |
[
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79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm004939949> | Pmmn | Al-As-Au-Ca | 0.083945 | null | null | -0.00006 | 1,194.186413 | 69.034172 |
[
[
0,
0,
0.657100199202265
],
[
1.801913685,
1.801913685,
6.805422464708725
],
[
1.801913685,
1.801913685,
3.3185619878677373
],
[
0,
0,
5.038856658807231
]
] | [
[
3.60382737,
0,
2.206707826675062e-16
],
[
-2.206707826675062e-16,
3.60382737,
2.206707826675062e-16
],
[
0,
0,
8.8642021
]
] | [
57,
39,
67,
30
] | [
1,
1,
1
] | alex<agm005193789> | P4mm | Ho-La-Y-Zn | 0.023375 | null | null | 0.000582 | 2,831.652181 | 48.352551 |
[
[
-3.5673470031646164,
-2.184085414125723,
-2.875309397764487
],
[
-0.6610304466973347,
-0.40471166826325045,
-5.167895389743418
],
[
-5.047602647087282,
-3.0903624760994397,
-5.3211399202454714
],
[
-2.1320087591063315,
-1.3053087432822255,
-7.64455191372... | [
[
-1.84819883015763,
-3.6200396132300092,
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],
[
-4.064544958190339,
0,
-1.2232543658003232
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[
0,
0,
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]
] | [
69,
21,
51,
52
] | [
1,
1,
1
] | alex<agm005190838> | R3m | Sb-Sc-Te-Tm | 0.055853 | null | null | -0.00002 | 3,810.515251 | 49.333595 |
[
[
-1.4212525671397518,
-0.9160841276727266,
-2.0486001026466507
],
[
-4.123472343737726,
-2.6578298976076016,
-6.482048979154444
],
[
-2.4768369384959654,
-1.5964727583612892,
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],
[
-0.37878719050133286,
-0.24415149073915146,
-4.547277196... | [
[
-1.6010986400173608,
-3.530995934920034,
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],
[
-3.8770412878233897,
0,
-1.6175283864701964
],
[
0,
0,
-5.45518934
]
] | [
20,
30,
29,
28
] | [
1,
1,
1
] | alex<agm005212081> | R3m | Ca-Cu-Ni-Zn | 0.038045 | null | null | -0.000023 | 1,614.8905 | 64.905472 |
[
[
4.440892098500626e-16,
11.75196205242819,
4.220536203858317e-16
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[
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3.9173206841427306,
-2.4196107095697527e-15
],
[
2.220446049250313e-16,
7.83464136828546,
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[
0,
0,
0
],
[
1.8215372033314179,
... | [
[
1.8466426798931004,
5.22309424552364,
3.198478945000001
],
[
1.8466426798931004,
5.22309424552364,
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[
-3.6932853597862003,
5.22309424552364,
0
]
] | [
37,
37,
29,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1113817 | Fm-3m | Bi-Cu-F-Rb | 0.097298 | 0.9599 | null | -0 | 4,566.848293 | 51.610889 |
[
[
-5.287152724453004,
-3.1702295924358705,
-3.449619823198114
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[
-4.165920047522182,
-2.49792727819169,
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[
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-0.6354572745678196
],
[
-2.8380353418359423,
-1.7017143430442494,
-5.15589871287170... | [
[
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-3.400309785940442,
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[
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0,
-0.9268634422243333
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[
0,
0,
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]
] | [
66,
66,
33,
82
] | [
1,
1,
1
] | alex<agm005120913> | R3m | As-Dy-Pb | 0.076556 | null | null | -0.000029 | 2,767.396844 | 63.805374 |
[
[
2.8420471195446786,
4.330501667833802,
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[
2.312784816039373,
0.889274909703755,
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],
[
3.392688914233928,
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2.0393709008360794
],
[
1.7621430213501237,
3.6025977691553606,
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],
[
... | [
[
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0,
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],
[
1.5034830637156795,
5.219776577537558,
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[
0,
0,
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]
] | [
66,
66,
27,
27,
14,
14,
6
] | [
1,
1,
1
] | alex<agm002202712> | C2/m | C-Co-Dy-Si | 0 | null | null | 0.000152 | 2,715.821916 | 106.659225 |
[
[
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[
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0,
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[
0,
0,
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[
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4.23749551
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[
-1.1290570207944595e-16,
1.843890045,
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],
[
... | [
[
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0,
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],
[
-2.258114041588919e-16,
3.68778009,
2.258114041588919e-16
],
[
0,
0,
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]
] | [
66,
66,
27,
27,
14,
14,
6,
6
] | [
1,
1,
1
] | alex<agm005209337> | P4/nmm | C-Co-Dy-Si | 0.086206 | null | null | -0.000226 | 2,664.941264 | 138.069763 |
[
[
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[
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[
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[
-1.7790763967818626,
-1.08764099594139,
-1.25860207987651... | [
[
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-3.5216999285467354,
-1.1755189473295453
],
[
-3.956756175036259,
0,
-1.1755189473295453
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[
0,
0,
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]
] | [
62,
68,
14,
34
] | [
1,
1,
1
] | alex<agm005212758> | R3m | Er-Se-Si-Sm | 0.054934 | null | null | -0.000248 | 2,737.992933 | 54.441128 |
[
[
2.185194526969728,
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[
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0
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[
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[
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-1.3199862516604628,
3.689271685
],
[
0.14452216575331264,
3.218880985689658,
3.793... | [
[
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-5.279945006641852,
2.3231839776169902
],
[
5.374592419136015,
0,
-2.3231839776169902
],
[
-1.0042033651965583,
5.279945006641852,
5.05535939238301
]
] | [
4,
31,
29,
29,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm004872899> | I-42m | Be-Cu-Ga-Te | 0.020424 | null | null | -0.000002 | 3,993.314551 | 44.433357 |
[
[
1.7797864249999997,
4.238486661122948,
3.1362387047363134
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[
1.779786425,
1.5270595006741006,
0.9887869104586436
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[
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1.5570379191860575,
4.166562671754297
],
[
-2.576968074249402e-16,
4.208508242610992,
-0.04153705655934092
]... | [
[
3.55957285,
0,
2.1796097485421608e-16
],
[
-3.530378826190532e-16,
5.765546161797049,
-2.040346624805043
],
[
0,
0,
6.16537224
]
] | [
66,
66,
66,
66,
6,
6,
8,
9
] | [
1,
1,
1
] | alex<agm004811378> | P2/m | C-Dy-F-O | 0 | null | null | -0.000067 | 2,910.369699 | 120.782654 |
[
[
0,
0,
-3.973868155
],
[
-3.4090463550398358,
0,
-5.905670917540107
],
[
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-3.2066400039778644,
-9.76927644262032
],
[
-4.56622263188759,
-3.2066400039778644,
-11.811341835080214
],
[
-7.975268986927426,
-3.2066400039778644,
... | [
[
-2.314352553695508,
-6.413280007955729,
-3.863605525080214
],
[
-6.8180927100796715,
0,
-3.863605525080214
],
[
0,
0,
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]
] | [
20,
20,
20,
39,
39,
39,
25,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004686233> | R-3m | Ca-Mn-S-Y | 0.066461 | null | null | 0.013637 | 1,760.034684 | 35.275249 |
[
[
0.25553504738124677,
0.6933102323130503,
2.3022305713074904
],
[
3.4087160210838303,
2.82467492768695,
6.918553465266311
],
[
6.05082690002392,
6.34266008768695,
6.930415216610149
],
[
2.897645926321336,
4.21129539231305,
2.3140923226513292
],
[
... | [
[
6.306361947405167,
0,
-0.05722205208235945
],
[
-4.308289265641889e-16,
7.03597032,
4.308289265641889e-16
],
[
0,
0,
9.28986784
]
] | [
59,
59,
59,
59,
22,
22,
24,
24,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16,
16
] | [
1,
1,
1
] | alex<agm004967107> | P2_1/c | Cr-Pr-S-Ti | 0.023346 | null | null | 0.019375 | 2,361.719684 | 60.280903 |
[
[
2.3483152499999997,
2.566567138806323,
5.114070773172498
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[
0.7827717499999999,
1.3975358761936774,
10.417590703172499
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[
2.3483152499999993,
6.530670153806322,
0.18944915682750255
],
[
0.7827717499999997,
5.361638891193678,
5.492969086827502
],
... | [
[
3.131087,
0,
1.9172378362009443e-16
],
[
-4.854626068810122e-16,
7.92820603,
4.854626068810122e-16
],
[
0,
0,
10.60703986
]
] | [
40,
40,
40,
40,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
6,
6,
6,
6
] | [
1,
1,
1
] | alex<agm003725636> | Pnma | C-V-Zr | 0.089924 | null | null | 0.000248 | 2,978.963654 | 195.802567 |
[
[
1.0940662434838013,
0,
3.893195169442928
],
[
1.1560922999758572,
0,
7.166138897317112
],
[
3.0731203649758574,
2.00524375,
1.1847627026828882
],
[
3.0110943084838016,
2.00524375,
4.457706430557073
],
[
1.1531877340734529,
2.00524375,
2.6... | [
[
3.83405613,
0,
2.3476822836778944e-16
],
[
-2.455715339947735e-16,
4.0104875,
2.455715339947735e-16
],
[
0,
0,
8.3509016
]
] | [
30,
30,
30,
30,
15,
15,
9,
9
] | [
1,
1,
1
] | alex<agm003627151> | Pmn2_1 | F-P-Zn | 0.084997 | null | null | -0.000173 | 2,406.203847 | 73.685905 |
[
[
1.9329258874179454,
1.309601199000306,
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[
3.7074950121262917,
-1.3096011990003067,
0.2600674522227553
],
[
3.8658517748358907,
2.6192023980006125,
3.987281615991378e-10
],
[
0,
0,
0
],
[
4.692005376628608,
1.399828373735... | [
[
2.091282650127544,
5.238404796001225,
2.9143540483753365
],
[
3.549138249416693,
-5.238404796001225,
0.5201349040467828
],
[
0,
0,
-6.348843
]
] | [
37,
37,
29,
83,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004927340> | I4/mmm | Bi-Cu-F-Rb | 0.095191 | null | null | 0.000022 | 4,566.848293 | 43.84779 |
[
[
3.270211053742914,
3.677745950080519,
2.8633302708909705
],
[
2.1494510614460536,
1.5641283875836727,
5.939983174304941
],
[
1.0592790645803822,
1.4618171697486828,
3.0123944611918883
],
[
4.360383050608585,
3.7800571679155093,
5.790918984004023
],
[... | [
[
3.80795025248096,
0,
1.3871563008244885
],
[
1.6117118627080074,
5.241874337664192,
1.4958842443714229
],
[
0,
0,
5.9202729
]
] | [
60,
60,
14,
14,
28,
28,
6
] | [
1,
1,
1
] | alex<agm002258887> | C2/m | C-Nd-Ni-Si | 0.090933 | null | null | 0.000308 | 2,389.096039 | 107.821548 |
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