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,
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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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63,
47,
50
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1,
1,
1
] | alex<agm001333083> | F-43m | Ag-Eu-Li-Sn | 0.021512 | null | null | 0.077292 | 2,182.175721 | 46.314072 |
[
[
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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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26,
26,
44,
7
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1,
1,
1
] | alex<agm001630318> | P4/mmm | Fe-N-Ru-Zn | 0.051399 | null | null | 0.06484 | 3,751.874129 | 205.436615 |
[
[
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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,
78,
78
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1,
1,
1
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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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63,
83,
33
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1,
1,
1
] | alex<agm001960722> | R-3m | As-Bi-Eu | 0.07966 | null | null | 0.101924 | 4,245.692802 | 31.095247 |
[
[
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[
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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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[
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[
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17,
17,
17
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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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[
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5.7605715719... | [
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1,
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[
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[
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1,
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[
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[
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46
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1,
1
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[
[
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[
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2.64434122245864... | [
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50,
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8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm005059264> | Imma | Ca-O-Sn-Zn | 0.071399 | null | null | 0.000011 | 1,409.911567 | 122.567368 |
[
[
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[
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50,
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8,
8,
8,
8,
8,
8
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1,
1
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[
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24,
28,
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76
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1,
1
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[
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] | [
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20,
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1,
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[
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[
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] | [
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26,
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78
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1,
1
] | alex<agm001295870> | F-43m | Al-Fe-Pt-Ru | 0.056889 | null | null | 0.07665 | 7,095.321962 | 206.512085 |
[
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[
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8,
8,
8,
8,
8,
8
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1,
1,
1
] | alex<agm004950086> | C2/c | I-Ni-O-Zn | 0.018732 | null | null | 0.016882 | 2,409.564478 | 126.069771 |
[
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[... | [
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50,
50,
16,
16,
17,
17
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1,
1,
1
] | alex<agm005038991> | P2_1/m | Cl-Pr-S-Sn | 0.099283 | null | null | 0.003914 | 2,603.857741 | 53.863258 |
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[
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[
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12,
12,
12,
12,
30,
30
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1,
1,
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] | alex<agm003209928> | R-3m | Ca-Mg-Zn | 0.081453 | null | null | 0 | 1,220.295736 | 33.972366 |
[
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[
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] | mp-764721 | C2 | F-Li-O-V | 0.022124 | 1.607 | null | null | 2,260.485545 | 66.74649 |
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[
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7.54414731
]
] | [
57,
62,
12,
47
] | [
1,
1,
1
] | alex<agm005210767> | P4mm | Ag-La-Mg-Sm | 0.063478 | null | null | 0.000316 | 2,514.935179 | 39.639484 |
[
[
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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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[
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] | [
57,
65,
65,
48,
8
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1,
1,
1
] | alex<agm005010958> | P4/mmm | Cd-La-O-Tb | 0.032514 | null | null | -0.000048 | 2,683.130253 | 73.464622 |
[
[
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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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-3.39... | [
[
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[
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[
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19,
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23,
23,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004769617> | Fddd | Be-K-Se-V | 0.00549 | null | null | 0.004376 | 3,022.887058 | 14.843569 |
[
[
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[
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[
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[
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2.3... | [
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[
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[
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] | [
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38,
30,
30,
30,
30,
50,
50,
50,
83
] | [
1,
1,
1
] | alex<agm004526841> | P-4m2 | Bi-Sn-Sr-Zn | 0.035261 | null | null | 0.000141 | 2,840.875685 | 41.915302 |
[
[
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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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20,
80,
44,
7
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1,
1,
1
] | alex<agm001614069> | P4/mmm | Ca-Hg-N-Ru | 0.005441 | null | null | -0.000006 | 3,935.161753 | 67.406143 |
[
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[
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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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[
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0,
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] | [
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68,
29,
29,
51,
51
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1,
1,
1
] | alex<agm002374829> | P-3m1 | Cu-Er-K-Sb | 0 | null | null | -0.000083 | 3,152.016338 | 45.932392 |
[
[
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[
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[
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-2.917925006593... | [
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[
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69,
69,
69,
30,
27,
29,
29
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1,
1,
1
] | alex<agm004798054> | R-3m | Co-Cu-Tm-Zn | 0.010738 | null | null | -0.000105 | 2,770.598771 | 64.962906 |
[
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[
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[
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[
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[
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[
1.71722... | [
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[
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53,
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53,
53,
53,
53,
53,
53
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1,
1,
1
] | alex<agm004912573> | P2/m | Ce-I-K-Sn | 0.036506 | null | null | 0.001707 | 4,168.584269 | 6.920959 |
[
[
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[
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[
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... | [
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[
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[
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3,
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23,
8,
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9,
9,
9,
9,
9,
9
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1,
1,
1
] | mp-765230 | P2_1 | F-Li-O-V | 0 | 1.1322 | null | null | 2,260.485545 | 67.912613 |
[
[
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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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59,
59,
59,
31,
6,
53,
53
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1,
1,
1
] | alex<agm004836608> | P2/m | C-Ga-I-Pr | 0.066422 | null | null | 0.000003 | 3,452.078736 | 37.380535 |
[
[
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[
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[
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[
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] | [
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65,
60,
68,
7,
7,
7,
7
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1,
1,
1
] | alex<agm004848049> | P2/m | Er-N-Nd-Tb | 0.026818 | null | null | 0.000029 | 2,887.460972 | 150.00647 |
[
[
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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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0,
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] | [
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56,
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56,
56,
83,
83,
52,
52
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1,
1,
1
] | alex<agm003717220> | P2_1/m | Ba-Bi-Te | 0.087482 | null | null | 0.003134 | 3,776.148089 | 16.417933 |
[
[
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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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] | [
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56,
56,
83,
52,
52,
52,
52
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1,
1,
1
] | alex<agm003557533> | I4/mmm | Ba-Bi-Te | 0.079144 | null | null | 0.000027 | 4,156.407228 | 27.161612 |
[
[
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[
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[
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[
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] | [
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83,
83,
83,
52,
52,
52,
52,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm003454309> | Cmcm | Ba-Bi-Te | 0.074827 | null | null | 0.000053 | 4,996.375956 | 21.967052 |
[
[
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[
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6.1... | [
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[
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[
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] | [
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56,
83,
52,
52,
52,
52
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1,
1,
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] | alex<agm003450510> | C2/m | Ba-Bi-Te | 0.084373 | null | null | -0.000021 | 4,412.872029 | 23.530462 |
[
[
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[
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[
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6.43801990178067,
7.86599484... | [
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[
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[
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] | [
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51,
51,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm005138429> | P4/mbm | B-Ho-Rh-Sb | 0 | null | null | -0.000049 | 5,665.301832 | 164.969131 |
[
[
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[
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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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] | [
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37,
47,
33,
33,
46,
46
] | [
1,
1,
1
] | alex<agm004554931> | C2/m | Ag-As-Pd-Rb | 0.021321 | null | null | 0.000027 | 5,422.903161 | 31.166096 |
[
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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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28,
9,
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9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm005087290> | P-31c | Ce-F-K-Ni | 0.043961 | null | null | 0.017083 | 2,770.384482 | 25.102629 |
[
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[
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... | [
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[
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[
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] | [
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25,
80,
35,
35,
35,
35,
35,
35
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1,
1,
1
] | alex<agm005095878> | P312 | Br-Hg-Mn-Sc | 0.087596 | null | null | 0.014116 | 5,425.05644 | 7.049807 |
[
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[... | [
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23,
8,
8,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003281647> | P1 | F-Li-O-V | 0.043123 | null | null | 0.013606 | 2,260.485545 | 36.987942 |
[
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... | [
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[
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[
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] | [
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21,
27,
27,
27,
27,
33,
33,
1,
1
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1,
1,
1
] | alex<agm005009126> | Cmcm | As-Co-H-Sc | 0.015083 | null | null | -0.000138 | 3,450.045406 | 95.749664 |
[
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[
1.96836... | [
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[
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] | [
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81,
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35,
35,
35,
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35,
35
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1,
1
] | alex<agm005084467> | P312 | Br-Sn-Tl-Tm | 0 | null | null | -0.000013 | 5,507.376381 | 6.247458 |
[
[
0,
0,
0
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[
0,
0,
4.602245985
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[
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[
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[
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[
1.6399... | [
[
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0,
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[
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[
0,
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81,
50,
50,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004907526> | P-1 | Br-Sn-Tl-Tm | 0.038221 | null | null | -0.00001 | 5,314.337868 | 6.018243 |
[
[
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0,
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[
0,
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0
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[
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[
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3.261121859992961,
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[
1.9997284149999999,
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3.4918673628366212
... | [
[
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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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68,
69,
69,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm004845833> | P2/m | Er-P-Sm-Tm | 0.015247 | null | null | -0.000101 | 3,417.931319 | 60.168278 |
[
[
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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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62,
68,
69,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm004845835> | P2/m | Er-P-Sm-Tm | 0.021246 | null | null | -0.00003 | 3,425.693226 | 71.360588 |
[
[
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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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] | [
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68,
68,
69,
15,
15,
15,
15
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1,
1
] | alex<agm004845834> | P2/m | Er-P-Sm-Tm | 0.015643 | null | null | -0.000104 | 3,418.616155 | 66.659904 |
[
[
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[
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[
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[
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[
2.19575... | [
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[
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] | [
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62,
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31,
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79,
79,
79
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1,
1,
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] | alex<agm004521320> | P-4m2 | Au-Ga-Si-Sm | 0.035325 | null | null | 0.000315 | 1,618.297547 | 80.844963 |
[
[
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[
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[
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-10.188650787500... | [
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[
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65,
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16,
16,
16,
16,
16
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1,
1,
1
] | alex<agm004918462> | R3m | Ca-S-Sn-Tb | 0.081661 | null | null | 0.000013 | 2,357.017302 | 46.481125 |
[
[
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[
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[
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... | [
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[
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] | [
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37,
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16,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm004481163> | I4/mmm | Ag-Br-Rb-S | 0.09932 | null | null | 0.00235 | 5,715.248424 | 11.894964 |
[
[
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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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] | [
19,
58,
80,
80
] | [
1,
1,
1
] | alex<agm001159691> | P4/mmm | Ce-Hg-K | 0.063965 | null | null | 0.011759 | 3,376.196768 | 22.865789 |
[
[
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[
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... | [
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[
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] | [
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3,
23,
8,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-752498 | Imm2 | F-Li-O-V | 0.022617 | 3.2968 | null | null | 2,172.700887 | 42.824074 |
[
[
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[
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[
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[
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[
-2.9349694273430917,
-1.7940422063... | [
[
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[
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0,
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[
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] | [
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20,
20,
62,
80,
80,
80,
80
] | [
1,
1,
1
] | alex<agm004809487> | R-3m | Ba-Ca-Hg-Sm | 0.041676 | null | null | 0.000078 | 2,896.521458 | 29.699392 |
[
[
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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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30,
30,
45,
45,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004968161> | P2_1/c | O-Rh-Sm-Zn | 0.027318 | null | null | 0.008053 | 3,411.762613 | 163.051163 |
[
[
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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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0,
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[
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4.32845298,
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[
0,
0,
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]
] | [
38,
20,
29,
46
] | [
1,
1,
1
] | alex<agm005207113> | Amm2 | Ca-Cu-Pd-Sr | 0.019566 | null | null | 0.000017 | 4,265.399914 | 41.055695 |
[
[
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[
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[
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[
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[
1.7... | [
[
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0,
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[
-6.919835277405849e-16,
11.30094862,
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[
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] | [
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69,
69,
69,
69,
69,
69,
49,
49,
49,
49,
27,
27,
27,
27,
45,
45
] | [
1,
1,
1
] | alex<agm005144175> | P4/mbm | Co-In-Rh-Tm | 0.067412 | null | null | 0.000055 | 3,257.898324 | 71.419785 |
[
[
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[
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[
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[
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5.442265038766911,
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... | [
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[
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[
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] | [
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59,
59,
59,
27,
33,
35,
35
] | [
1,
1,
1
] | alex<agm004813979> | P2/m | As-Br-Co-Pr | 0.070506 | null | null | 0.000218 | 3,859.514264 | 48.935143 |
[
[
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[
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[
-4.889165867521493,
-3.3528937399230525,
-6.85905934... | [
[
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[
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0,
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[
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] | [
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24,
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31,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm004950530> | R3 | Al-Cr-Ga-O | 0.017681 | null | null | 0.060853 | 2,136.286203 | 200.242859 |
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