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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29,
29,
52,
52,
52,
52,
52,
52,
52,
52,
52,
52
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1,
1,
1
] | alex<agm005158096> | Cmc2_1 | Cu-Ho-Sm-Te | 0.044107 | null | null | 0.000057 | 3,996.786926 | 41.759171 |
[
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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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[
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[
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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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21,
45,
79
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1,
1,
1
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[
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[
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12... | [
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42,
53,
53,
53,
53,
53,
53
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1,
1,
1
] | mp-1113040 | Fm-3m | Cs-I-K-Mo | 0.077407 | 1.4527 | null | 0.006256 | 5,196.445418 | 7.946921 |
[
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[
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20,
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79,
79,
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79
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1,
1
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[
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[
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8
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1,
1
] | alex<agm004935535> | Fm-3m | Ba-N-O-Tl | 0.056002 | null | null | 0.000843 | 3,616.831429 | 17.971254 |
[
[
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[
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8,
8,
8
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1,
1,
1
] | alex<agm004934398> | Fm-3m | K-Nb-O-Sn | 0.055686 | null | null | 0.007225 | 4,195.143892 | 138.935425 |
[
[
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[
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[
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82
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[
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[
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[
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81,
1
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1,
1,
1
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[
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[
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[
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15,
15,
15,
15
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1,
1,
1
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[
[
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[
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[
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22,
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77
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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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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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7,
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7,
7,
7,
7
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1,
1,
1
] | alex<agm004852960> | Pmn2_1 | In-N-P-Zn | 0 | null | null | 0.000001 | 1,996.683053 | 136.759583 |
[
[
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[
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62,
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13,
13,
13,
30,
14,
14
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1,
1,
1
] | alex<agm002328688> | P-62m | Al-Si-Sm-Zn | 0.05231 | null | null | -0.00006 | 2,539.365047 | 73.66021 |
[
[
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[
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[
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] | [
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57,
23,
47,
7
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1,
1
] | alex<agm001620684> | P4/mmm | Ag-La-N-V | 0.066142 | null | null | 0.019822 | 2,646.163999 | 85.087585 |
[
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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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28,
28,
1,
46
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1,
1,
1
] | alex<agm001642082> | P4/mmm | Al-H-Ni-Pd | 0.078942 | null | null | 0.000021 | 4,204.4289 | 184.457916 |
[
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[
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[
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[
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9
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1,
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] | alex<agm005068604> | P-31c | F-Mn-Ti-Tl | 0.042763 | null | null | 0.036775 | 3,976.821488 | 15.177617 |
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3.... | [
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62,
62,
62,
50,
50,
80,
80,
8,
8
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1,
1,
1
] | alex<agm005056797> | Cmcm | Hg-O-Sm-Sn | 0.077837 | null | null | -0.000147 | 2,865.502081 | 39.808491 |
[
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[
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50,
8,
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8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004670348> | R3m | Ba-K-O-Sn | 0.075642 | null | null | 0.000041 | 2,162.046472 | 85.958717 |
[
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[
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28,
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33
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1,
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] | alex<agm004531562> | P-4m2 | As-Ni-Sc-Sr | 0.066417 | null | null | 0.000268 | 3,147.996431 | 74.283264 |
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[
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53
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1,
1,
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] | mp-1113070 | Fm-3m | Bi-Cs-Cu-I | 0.062825 | 0.3531 | null | 0.000005 | 5,077.01008 | 8.48924 |
[
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[
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6.213224506811904,
7.4786936... | [
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[
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1
] | alex<agm001284809> | F-43m | Ge-Mn-Rh-Ru | 0.039289 | null | null | 0.072695 | 5,636.219275 | 196.861298 |
[
[
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0.5745454058560507,
1.3311104501340003
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[
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3.912084393785422,
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[
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[
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2.697667421952835,
6.249972703461069
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[
3.591733... | [
[
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0,
4.398605105615872e-16
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[
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6.6097518157382575,
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[
0,
0,
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] | [
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59,
59,
59,
59,
59,
59,
59,
81,
81,
83,
83,
6,
6
] | [
1,
1,
1
] | alex<agm005058108> | Cmcm | Bi-C-Pr-Tl | 0.041347 | null | null | 0.000058 | 4,383.834318 | 58.190334 |
[
[
1.0320146021149664e-15,
3.495470460828093,
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[
4.440892098500626e-16,
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[
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6.990940921656185,
1.2722715325708127e-16
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[
-0.8505429748263591,
8.19379033203678,
-1.4... | [
[
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2.8540396800000005
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[
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4.660627281104123,
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[
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0
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] | [
26,
26,
5,
78,
78,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002361908> | Fm-3m | B-Fe-Pt | 0.067119 | null | null | 0.063218 | 8,375.508525 | 193.477783 |
[
[
-2.3607140250000005,
1.3629588778134747,
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[
-2.3607140250000005,
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[
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0,
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[
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[
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2... | [
[
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[
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[
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0,
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] | [
20,
20,
80,
1,
1,
1,
1,
1,
1,
77
] | [
1,
1,
1
] | alex<agm004965193> | P-3m1 | Ca-H-Hg-Ir | 0.044106 | null | null | 0.000201 | 5,267.299345 | 52.800903 |
[
[
0,
0,
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[
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[
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3.211975232189908
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[
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0,
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] | [
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0,
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[
-2.1531697527364832e-16,
3.51639306,
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[
0,
0,
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]
] | [
62,
68,
69,
30
] | [
1,
1,
1
] | alex<agm005195114> | P4mm | Er-Sm-Tm-Zn | 0.028839 | null | null | 0.000185 | 2,957.796786 | 51.316998 |
[
[
-1.375038168527378e-16,
2.245607745,
1.375038168527378e-16
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[
0,
0,
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[
2.056620665,
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[
2.056620665,
0,
1.2593169572262755e-16
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[
0,
0,
0
]
] | [
[
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0,
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[
-2.750076337054756e-16,
4.49121549,
2.750076337054756e-16
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[
0,
0,
4.49121549
]
] | [
72,
72,
73,
22,
8
] | [
1,
1,
1
] | alex<agm001640727> | P4/mmm | Hf-O-Ta-Ti | 0.092209 | null | null | 0.000007 | 3,126.125965 | 165.764206 |
[
[
2.417535455,
2.417535455,
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[
0,
0,
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[
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[
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[
2.417535455,
2.417535455,
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],
[
0,
0,
0.02874479... | [
[
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0,
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],
[
-2.96062705679099e-16,
4.83507091,
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[
0,
0,
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] | [
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21,
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73,
51,
51,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005102027> | P4_2nm | O-Sb-Sc-Ta | 0.09249 | null | null | -0.000101 | 3,454.972196 | 174.616577 |
[
[
1.9786720249999998,
1.989789115,
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[
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0,
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[
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[
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0,
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[
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3.97957823,
2.4367888706629946e-16
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[
0,
0,
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]
] | [
72,
13,
31,
29
] | [
1,
1,
1
] | alex<agm005203672> | Pmmm | Al-Cu-Ga-Hf | 0.021348 | null | null | -0.000047 | 2,122.120492 | 116.68087 |
[
[
-2.1270633724446668e-16,
3.47375810548088,
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[
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[
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4.327061623649621
],
[
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2.3453292215932526,
0.0011614457343414332
]
] | [
[
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0,
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[
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4.049794850294494,
-1.6098529043730827
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[
0,
0,
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]
] | [
58,
68,
31,
32
] | [
1,
1,
1
] | alex<agm005204895> | Amm2 | Ce-Er-Ga-Ge | 0.055568 | null | null | 0.013898 | 2,720.144173 | 71.329979 |
[
[
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5.031572795436215,
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[
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1.337248553648111,
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[
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2.9819397423382297
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[
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4.516625693925239,
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[
... | [
[
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0,
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[
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6.368821349084326,
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],
[
0,
0,
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]
] | [
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37,
33,
33,
46,
46,
79
] | [
1,
1,
1
] | alex<agm004545519> | C2/m | As-Au-Pd-Rb | 0.001688 | null | null | 0.00002 | 4,824.450528 | 31.623158 |
[
[
4.06872109,
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2.295597455
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[
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[
2.034360545,
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2.295597455
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] | [
[
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0,
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[
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2.2955974550000007
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[
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-3.9760914257858095,
2.295597454999999
]
] | [
58,
51,
46
] | [
1,
1,
1
] | alex<agm002307312> | P-6m2 | Ce-Pd-Sb | 0.029502 | null | null | 0.013449 | 4,615.047679 | 78.724869 |
[
[
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[
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[
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[
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[
-4.237392065000001,
2.446459449389734,
-8.30... | [
[
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[
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7.339378348169203,
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[
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0,
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] | [
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55,
55,
29,
29,
83,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004669733> | P-3m1 | Bi-Cs-Cu-I | 0.049108 | null | null | -0 | 4,977.044667 | 7.225783 |
[
[
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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,
6.019690462160... | [
[
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0,
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[
-2.761432394974739e-16,
4.50976134,
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[
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] | [
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25,
32,
32,
46,
46,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005101524> | P4_2nm | Ge-Mn-O-Pd | 0.05545 | null | null | 0.032593 | 3,443.278207 | 142.0242 |
[
[
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[
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[
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[
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[
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1.1426936492388964,
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[
1.594572... | [
[
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0,
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[
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[
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0,
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] | [
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73,
49,
49,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004910709> | P2/m | F-In-Rb-Ta | 0.063302 | null | null | 0.000011 | 3,192.106901 | 27.532925 |
[
[
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[
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[
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[
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-2.133830978043257,
-2.75650200345910... | [
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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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62,
24,
24,
35,
35,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005046921> | C2/m | Br-Cr-O-Sm | 0.066186 | null | null | -0.000012 | 3,646.522258 | 32.543179 |
[
[
-1.2971052344071631e-8,
6.890742069194209,
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[
-0.6541165216149255,
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[
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5.040621193401602,
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[
-0.6541165216149254,
5.040621193401602,
1.132963004574... | [
[
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[
1.2971052293514542,
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[
-2.594210458702908,
3.668767614347781,
0
]
] | [
4,
4,
4,
4,
13,
47
] | [
1,
1,
1
] | alex<agm003199146> | F-43m | Ag-Al-Be | 0.06555 | null | null | -0.000066 | 1,885.282747 | 127.00499 |
[
[
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0,
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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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[
4.831650... | [
[
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0,
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[
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[
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0,
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] | [
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40,
81,
81,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm004915395> | P2/m | Ba-Cl-Tl-Zr | 0.045026 | null | null | 0.000013 | 3,947.539562 | 13.858516 |
[
[
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[
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[
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[
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2.62506118,
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[
2.62506118,
0,
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]
] | [
[
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0,
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[
-3.214772771652974e-16,
5.25012236,
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[
0,
0,
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]
] | [
55,
80,
32,
79,
79
] | [
1,
1,
1
] | alex<agm001612709> | P4/mmm | Au-Cs-Ge-Hg | 0.096713 | null | null | -0.000042 | 2,438.804465 | 36.306885 |
[
[
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[
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[
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[
0.08286689375503718,
-2.0360018055942946,
0.36363559931351... | [
[
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0,
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[
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[
-3.816647039875454,
0,
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] | [
21,
21,
21,
21,
21,
21,
14,
14,
51,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004598589> | C2/m | Sb-Sc-Se-Si | 0.054197 | null | null | -0.000023 | 3,117.445946 | 71.936348 |
[
[
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[
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[
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[
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] | [
[
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[
1.1861514056182219,
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[
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3.3549428097063987,
0
]
] | [
22,
25,
27,
32
] | [
1,
1,
1
] | alex<agm001284120> | F-43m | Co-Ge-Mn-Ti | 0.038876 | null | null | 0.000257 | 2,016.447037 | 182.716644 |
[
[
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0,
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[
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[
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1.73889354,
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[
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0,
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] | [
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[
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3.47778708,
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[
0,
0,
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]
] | [
62,
68,
69,
29
] | [
1,
1,
1
] | alex<agm005194506> | P4mm | Cu-Er-Sm-Tm | 0.053352 | null | null | 0.000366 | 2,915.172249 | 54.682785 |
[
[
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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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4.834955163577643,
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[
-3.418829582898664,
4.834955163577643,
0
]
] | [
37,
37,
13,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1113818 | Fm-3m | Al-Cu-F-Rb | 0.084054 | 1.2713 | null | 0.000001 | 3,512.817338 | 40.41753 |
[
[
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[
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[
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[
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-1.4641823041630528,... | [
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[
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0,
-0.5951060067855406
],
[
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] | [
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67,
67,
15,
15,
46,
46,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm004491690> | I4/mmm | Ho-P-Pd-Rh | 0.019995 | null | null | 0.000161 | 5,972.033807 | 138.608124 |
[
[
-3.884872681864169,
-2.3647844345642346,
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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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0,
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[
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0,
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] | [
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66,
16,
7
] | [
1,
1,
1
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[
[
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[
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[
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[
-3.3950246414670993,
-2.060340772633327,
-7.9689907865... | [
[
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[
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0,
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[
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0,
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] | [
66,
66,
16,
7
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1,
1,
1
] | alex<agm005114357> | R3m | Dy-N-S | 0.061079 | null | null | 0.003989 | 2,820.393875 | 103.225845 |
[
[
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[
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[
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[
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[
0.947492169... | [
[
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0,
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[
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6.40793571,
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[
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0,
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41,
41,
41,
15,
15,
15,
15,
76,
76,
76,
76
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1,
1,
1
] | alex<agm002233239> | Pnma | Nb-Os-P | 0.033984 | null | null | 0.000013 | 8,616.835206 | 263.407623 |
[
[
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[
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[
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-6.32335665343844... | [
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73,
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15
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1,
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[
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[
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[
0.893... | [
[
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[
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[
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21,
21,
21,
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73,
73,
15,
15,
15,
15
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1,
1,
1
] | alex<agm002233619> | Pnma | P-Sc-Ta | 0.007381 | null | null | 0.000028 | 4,783.670644 | 140.758667 |
[
[
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[
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[
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] | [
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39,
48,
31
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1,
1,
1
] | alex<agm001315506> | F-43m | Cd-Eu-Ga-Y | 0.098727 | null | null | 0.065263 | 2,318.777028 | 52.303402 |
[
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[
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[
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... | [
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[
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81,
81,
81,
80,
80,
33,
79
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1,
1,
1
] | alex<agm004836980> | P2/m | As-Au-Hg-Tl | 0.03597 | null | null | -0.000235 | 4,732.503884 | 26.569342 |
[
[
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[
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[
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[
1.88... | [
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[
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11.90250771,
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[
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62,
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62,
62,
62,
62,
62,
62,
62,
49,
49,
49,
49,
47,
47,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm005139776> | P4/mbm | Ag-In-Ir-Sm | 0.098172 | null | null | 0.00025 | 4,369.308524 | 67.725372 |
[
[
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[
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[
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[
2.369400176066667,
-3.683652261944731... | [
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[
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] | [
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37,
13,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004927337> | I4/mmm | Al-Cu-F-Rb | 0.056248 | null | null | -0 | 3,512.817338 | 29.591328 |
[
[
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[
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[
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-5.410255583697069... | [
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0,
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[
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[
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] | [
37,
37,
37,
37,
20,
20,
30,
30,
83,
83,
83,
83
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1,
1,
1
] | alex<agm004755789> | Ibam | Bi-Ca-Rb-Zn | 0.027302 | null | null | 0.000008 | 5,354.063044 | 21.60425 |
[
[
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[
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[
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[
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0,
0
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] | [
[
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[
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[
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0
]
] | [
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48,
46,
79
] | [
1,
1,
1
] | alex<agm001326431> | F-43m | Au-Cd-Ce-Pd | 0.037327 | null | null | 0.008144 | 2,929.988689 | 75.260284 |
[
[
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[
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[
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[
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[
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[
-3.8607039350... | [
[
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[
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[
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] | [
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81,
47,
47,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm005089520> | P-31c | Ag-I-Nb-Tl | 0.055495 | null | null | 0.002769 | 5,102.01429 | 6.948362 |
[
[
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[
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[
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2.945288235269772,
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[
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6.184976374730227,
7.51042054... | [
[
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0,
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[
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[
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24,
14,
14,
5,
5,
5,
5,
44,
44,
44,
44,
44,
44,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm005132570> | P4/mbm | B-Cr-Ru-Si | 0.041077 | null | null | 0.023956 | 6,889.461478 | 263.442139 |
[
[
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[
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[
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[
3.2... | [
[
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0,
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[
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[
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0,
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] | [
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57,
57,
57,
57,
57,
15,
15,
82,
82,
8,
8
] | [
1,
1,
1
] | alex<agm005038527> | P2_1/m | La-O-P-Pb | 0.04538 | null | null | 0.000075 | 2,728.83472 | 50.458878 |
[
[
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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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[
-2.5273033650000... | [
[
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[
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[
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] | [
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32,
77,
77,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm005074437> | P-31c | Ge-Ir-Mg-O | 0.063165 | null | null | 0.010406 | 5,055.949448 | 134.598511 |
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