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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34
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1.3413471178496155,... | [
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[
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47,
47,
47,
17,
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17,
17
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1,
1,
1
] | alex<agm004447796> | P4_2/mnm | Ag-Cl | 0.008329 | null | null | 0.000034 | 1,424.736745 | 29.5914 |
[
[
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47,
47,
47,
47,
47,
17,
17,
17,
17,
17,
17
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1,
1,
1
] | alex<agm004447801> | Pmn2_1 | Ag-Cl | 0.01387 | null | null | 0.000124 | 1,424.736745 | 27.751339 |
[
[
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17
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1,
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[
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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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17
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1,
1,
1
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[
[
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[
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] | [
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47,
17,
17
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1,
1,
1
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[
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[
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[
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17
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1,
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[
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14
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1,
1
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[
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[
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17
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1,
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[
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17
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[
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[
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17,
17
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[
[
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[
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[
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1,
1,
1
] | alex<agm002142457> | P-1 | Ag-Cl | 0.004062 | null | null | 0.002081 | 1,439.662323 | 11.766822 |
[
[
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[
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] | [
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] | [
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[
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[
1.87699781... | [
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] | [
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27,
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1,
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[
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[
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[
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1,
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] | alex<agm003292895> | C2/m | Ag-Cl | 0 | null | null | 0.000001 | 1,428.284749 | 26.329338 |
[
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[
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] | mp-23186 | R-3 | Cl-Sc | 0.057274 | 0 | null | 0.010994 | 2,775.556306 | 9.78542 |
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[
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[
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4.6106928380436,
5.51021342
],
... | [
[
3.34651889,
0,
2.0491518234623268e-16
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[
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6.74936372,
4.132793337989636e-16
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[
0,
0,
11.02042684
]
] | [
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003262589> | Pmmn | Cl-Sc | 0.077136 | null | null | -0.000015 | 2,391.304989 | 7.097682 |
[
[
1.8414022199999998,
2.342478928241821,
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[
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[
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0,
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],
[
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2.942268783834997,
0.7152548718169314
]
] | [
[
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0,
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[
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4.684957856483642,
-1.7609458308736445
],
[
0,
0,
7.11258685
]
] | [
21,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003185267> | Cmmm | Cl-Sc | 0.054154 | null | null | 0.000035 | 2,391.304989 | 10.107627 |
[
[
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[
2.506067535,
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],
[
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],
[
2.5060675349999997,
6.977408325895425,
-1.3156718520080448
],
[
... | [
[
3.34142338,
0,
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[
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8.897060298564433,
-4.409587001412895
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[
0,
0,
9.929861
]
] | [
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005490043> | Cmcm | Cl-Sc | 0.080534 | null | null | -0.000048 | 2,391.304989 | 6.881955 |
[
[
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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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8.31820238936845,
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[
0,
0,
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]
] | [
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm005497009> | Cmcm | Cl-Sc | 0.080214 | null | null | -0.000031 | 2,391.304989 | 6.603105 |
[
[
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3.48680862,
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[
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[
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[
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1.16226954,
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]
] | [
[
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0,
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[
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[
0,
0,
5.81080505
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] | [
12,
12,
13,
13
] | [
1,
1,
1
] | alex<agm002097391> | Cmcm | Al-Mg | 0.080373 | null | null | -0.000024 | 763.046984 | 52.170029 |
[
[
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[
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[
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[
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3.6642531955832225
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[
2.9... | [
[
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0,
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[
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6.75614874,
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[
0,
0,
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] | [
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65,
65,
65,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003619953> | Pnma | Co-Si-Tb | 0.015941 | null | null | 0 | 2,583.514166 | 127.248276 |
[
[
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1.6873515904741188,
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[
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[
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[
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0.08228786433126739,
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]
] | [
[
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0,
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[
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[
0,
0,
6.71111287
]
] | [
21,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003185265> | Imm2 | Cl-Sc | 0.077539 | null | null | -0.000001 | 2,391.304989 | 6.705378 |
[
[
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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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4.254614040770444,
... | [
[
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0,
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[
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[
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]
] | [
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142961> | P6_3/mcm | Cl-Sc | 0.05567 | null | null | 0.000005 | 2,391.304989 | 7.861144 |
[
[
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[
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[
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[
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-3.0906244411908577,
0.0331077176466278... | [
[
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[
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0,
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[
0,
0,
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]
] | [
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142959> | C2/m | Cl-Sc | 0.000023 | null | null | 0.000043 | 2,391.304989 | 6.288375 |
[
[
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[
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[
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[
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-1.7991933263792632,
-2.8195156817968194... | [
[
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[
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0,
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[
0,
0,
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] | [
21,
21,
17,
17
] | [
1,
1,
1
] | mp-27507 | R-3m | Cl-Sc | 0.033382 | 0 | 14.183762 | 0.015356 | 3,177.273484 | 14.673319 |
[
[
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[
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[
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[
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-1.0018475482457785,
-1.848255565272... | [
[
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[
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[
0,
0,
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] | [
21,
21,
17,
17
] | [
1,
1,
1
] | alex<agm003836369> | P-3m1 | Cl-Sc | 0.094231 | null | null | 0.015898 | 3,177.273484 | 12.616273 |
[
[
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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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0,
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] | [
21,
21,
17,
17
] | [
1,
1,
1
] | alex<agm002205163> | R-3m | Cl-Sc | 0.034657 | null | null | 0.015283 | 3,177.273484 | 13.550175 |
[
[
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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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21,
21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-27513 | C2/m | Cl-Sc | 0.014052 | 0 | null | 0.002286 | 2,910.705298 | 13.3642 |
[
[
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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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21,
21,
21,
21,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-542449 | C2/m | Cl-Sc | 0.009605 | 0 | null | 0.000788 | 2,826.384654 | 13.08352 |
[
[
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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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] | [
21,
21,
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002142962> | C2/m | Cl-Sc | 0.022479 | null | null | -0 | 2,874.302438 | 12.729293 |
[
[
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[
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[
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[
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6.7479232422455135,
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... | [
[
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0,
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[
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[
0,
0,
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]
] | [
21,
21,
21,
21,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002262069> | C2/m | Cl-Sc | 0 | null | null | -0.000056 | 2,874.302438 | 10.076633 |
[
[
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[
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[
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[
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... | [
[
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[
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0,
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[
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] | [
65,
65,
65,
65,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003427888> | Fmmm | Co-Si-Tb | 0.029767 | null | null | 0.000029 | 2,665.088157 | 112.132317 |
[
[
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[
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[
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] | [
[
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[
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[
0,
0,
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]
] | [
21,
21,
17
] | [
1,
1,
1
] | alex<agm003158059> | P-3m1 | Cl-Sc | 0.098588 | null | null | 0.000412 | 3,651.604121 | 49.986862 |
[
[
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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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] | [
21,
21,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002204924> | P1 | Cl-Sc | 0.058567 | null | null | 0.000003 | 2,222.114064 | 4.20225 |
[
[
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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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0,
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]
] | [
21,
21,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002143181> | C2/m | Cl-Sc | 0.055354 | null | null | -0.000001 | 2,222.114064 | 4.267497 |
[
[
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[
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[
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]
] | [
[
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[
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[
0,
0,
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]
] | [
21,
17,
17
] | [
1,
1,
1
] | alex<agm005477965> | P-3m1 | Cl-Sc | 0.037345 | null | null | 0.002835 | 2,664.038584 | 9.491568 |
[
[
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[
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[
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[
1.4889910058867097,
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-1.2809952543843... | [
[
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0,
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[
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0,
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] | [
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21,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003196779> | Cm | Cl-Sc | 0.072143 | null | null | -0 | 2,664.038584 | 9.152297 |
[
[
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[
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[
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[
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[
-1.7611097950000003,
-1.0167772142157372,
-8.843029391650356... | [
[
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[
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[
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] | [
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21,
17,
17,
17,
17
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1,
1,
1
] | alex<agm003196778> | P6_3/mmc | Cl-Sc | 0.017367 | null | null | 0.013628 | 2,664.038584 | 10.880008 |
[
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[
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17,
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17,
17,
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17,
17,
17
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1,
1,
1
] | alex<agm003209499> | Pnma | Cl-Sc | 0.074613 | null | null | 0.009885 | 2,664.038584 | 16.864502 |
[
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[
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-1.5... | [
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1,
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[
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[
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17
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[
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[
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14,
14
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1,
1,
1
] | alex<agm002316585> | I-43m | Co-Si-Tb | 0.068521 | null | null | -0.000139 | 2,699.67148 | 100.71534 |
[
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[
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35,
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35
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1,
1,
1
] | mp-23225 | P6_3/m | B-Br | 0 | 3.8273 | null | 0.000003 | 6,688.54676 | 1.909774 |
[
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[
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[
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83
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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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83
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1,
1
] | alex<agm002189411> | I4/mmm | Bi-Sr | 0.071519 | null | null | -0 | 5,632.137877 | 46.258995 |
[
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[
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83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-30893 | I-43d | Bi-Sr | 0 | 0 | null | null | 4,924.271338 | 32.13694 |
[
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[
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[
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] | [
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38,
38,
38,
83,
83
] | [
1,
1,
1
] | mp-29619 | I4/mmm | Bi-Sr | 0.025198 | 0 | null | 0.000006 | 4,631.722834 | 23.730927 |
[
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83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-31150 | Pnna | Bi-Sr | 0 | 0 | null | null | 5,344.636848 | 29.810419 |
[
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[
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38,
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83,
83
] | [
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1,
1
] | alex<agm002189300> | Immm | Bi-Sr | 0.015838 | null | null | 0.000056 | 5,344.636848 | 31.156633 |
[
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[
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[
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38,
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38,
38,
38,
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83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | mp-29620 | P6_3/mcm | Bi-Sr | 0 | 0 | null | 0.003011 | 4,765.963232 | 20.607822 |
[
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[
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65,
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27,
14,
14,
14
] | [
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1,
1
] | alex<agm003553354> | Pmm2 | Co-Si-Tb | 0.060135 | null | null | 0.000002 | 2,842.567441 | 89.057556 |
[
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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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38,
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83,
83,
83
] | [
1,
1,
1
] | alex<agm005218140> | R-3c | Bi-Sr | 0.060768 | null | null | -0 | 4,841.72164 | 22.937075 |
[
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[
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-5... | [
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[
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] | [
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38,
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83,
83
] | [
1,
1,
1
] | alex<agm003287747> | P-3m1 | Bi-Sr | 0.006297 | null | null | -0 | 4,841.72164 | 23.879923 |
[
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[
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[
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[
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-4.60246842285791... | [
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[
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38,
38,
38,
38,
38,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003288715> | C2/c | Bi-Sr | 0.071738 | null | null | 0.003172 | 4,464.711852 | 16.484194 |
[
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[
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[
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[
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] | [
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38,
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83
] | [
1,
1,
1
] | alex<agm003294128> | C2/m | Bi-Sr | 0.076369 | null | null | 0.000022 | 5,113.757095 | 28.826246 |
[
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[
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[
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] | [
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38,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm004454444> | Pbca | Bi-Sr | 0.07945 | null | null | -0 | 5,113.757095 | 26.746809 |
[
[
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[
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[
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] | [
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83
] | [
1,
1,
1
] | alex<agm001418467> | P4/mmm | Bi-Sr | 0.081936 | null | null | -0.000009 | 5,113.757095 | 35.817379 |
[
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[
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[
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] | [
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83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm001194147> | Cmmm | Bi-Sr | 0.069046 | null | null | -0.000201 | 5,767.898549 | 41.49577 |
[
[
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[
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] | [
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53
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1,
1,
1
] | mp-22899 | Fm-3m | I-Li | 0.038353 | 4.2513 | 20.63477 | null | 4,768.885013 | 25.171373 |
[
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[
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1.2254491500622993,
-5.23392225
],
[
-2.12254019,
-1.2254491500622995,
-1.7446407499999996
]
] | [
[
-2.1225401900000005,
-3.6763474501868987,
-5.19872409949023e-16
],
[
-2.1225401899999996,
3.6763474501868987,
2.599362049745115e-16
],
[
0,
0,
-6.978563
]
] | [
3,
3,
53,
53
] | [
1,
1,
1
] | mp-568273 | P6_3/mmc | I-Li | 0.037845 | 4.2319 | 19.903249 | -0 | 4,768.885013 | 16.682398 |
[
[
-2.28651162,
-1.3201180993122081,
-4.9747024776830795
],
[
-2.28651162,
1.3201180993122081,
-1.2781352226830798
],
[
-2.28651162,
-1.3201180993122081,
-2.1801513070596217
],
[
-2.28651162,
1.3201180993122081,
-5.876718562059621
]
] | [
[
-2.2865116200000006,
-3.9603542979366226,
-5.600338273292459e-16
],
[
-2.2865116199999997,
3.9603542979366226,
2.8001691366462294e-16
],
[
0,
0,
-7.39313451
]
] | [
3,
3,
53,
53
] | [
1,
1,
1
] | mp-570935 | P6_3mc | I-Li | 0 | 4.3713 | 14.860369 | null | 4,768.885013 | 16.658562 |
[
[
3.535540885298707,
2.4484574346605905,
7.567724225054917e-12
],
[
2.7299589612054027,
3.611707319580663,
-2.5447215310090003
],
[
3.7058203896055573,
-0.4056404973310485,
-2.345557300095302
],
[
4.950246719597926,
0.4056404973310485,
1.5176384828390468
... | [
[
1.8399180644032986,
4.896914869321181,
2.859098824200368
],
[
3.3912456417908166,
-4.896914869321181,
0.24330550161439993
],
[
0,
0,
-5.96150315
]
] | [
65,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002316822> | I-42m | Co-Si-Tb | 0.087584 | null | null | -0.000022 | 2,304.202083 | 140.520798 |
[
[
3.4994850000000004,
-0.6118855543201822,
4.2214595445
],
[
1.1664949999999998,
3.349948429425195,
2.6406382065000007
],
[
3.499485,
-5.470654906653595,
3.8650286619999985
],
[
1.166495,
0.611885554320181,
6.670240455500002
],
[
3.499485,
-3.3... | [
[
4.66598,
0,
2.857088735942784e-16
],
[
-5.775733663810035e-16,
9.432488890398972,
5.445850000000002
],
[
5.775733663810035e-16,
-9.432488890398972,
5.445849999999998
]
] | [
3,
3,
3,
3,
3,
3,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004465074> | P6_3/m | I-Li | 0.01839 | null | null | 0.00003 | 4,768.885013 | 15.046493 |
[
[
4.812821937837077e-10,
0.9223335425702947,
2.5814799895417564
],
[
2.328292261509268,
2.892374202093774,
4.169748045058751
],
[
2.3282922610290044,
1.9719927980647338,
1.4967870792277196
],
[
9.615457412575965e-10,
1.842714946599335,
5.254440955372787
... | [
[
4.65658452,
0,
2.851335663688557e-16
],
[
-2.32829225800945,
3.814707744664069,
-1.3089919053994938
],
[
0,
0,
8.06021994
]
] | [
3,
3,
53,
53
] | [
1,
1,
1
] | alex<agm003293762> | R-3m | I-Li | 0.017039 | null | null | 0 | 4,768.885013 | 15.614048 |
[
[
-5.644816495875764,
-1.3003154037322255,
3.3083736205905465
],
[
-5.3456196745678355,
-6.9583973062349465,
2.224770685726581
],
[
-8.44626513526966,
-4.691431541019251,
4.886650891829985
],
[
-2.5441710351739397,
-3.567281168947921,
0.6464934144871429
... | [
[
-4.396174468780643,
0,
-1.2138407698286988
],
[
-2.198087232882313,
-8.258712709967172,
-0.6069203840254742
],
[
-4.396174468780643,
0,
7.3539054601713
]
] | [
3,
3,
3,
3,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004465071> | I4/m | I-Li | 0.024739 | null | null | 0.000012 | 4,768.885013 | 13.974051 |
[
[
0,
2.789268213973808,
4.748899007367412e-16
],
[
0,
0,
0
]
] | [
[
1.3148736457659802,
3.7190242852984112,
2.2774279600000003
],
[
1.3148736457659802,
3.7190242852984112,
-2.2774279599999994
],
[
-2.62974729153196,
3.7190242852984112,
0
]
] | [
3,
53
] | [
1,
1,
1
] | alex<agm002093965> | F-43m | I-Li | 0.001211 | null | null | 0.000006 | 4,768.885013 | 15.969797 |
[
[
1.5335579330638711,
4.8943928471063165,
10.20368577283056
],
[
2.863787956936129,
1.0823533621063162,
9.18030365716944
],
[
1.5335579330638711,
4.8943928471063165,
2.71897384716944
],
[
2.863787956936129,
1.0823533621063162,
3.7423559628305605
],
[
... | [
[
4.39734589,
0,
2.6925977844661347e-16
],
[
-4.668401953528575e-16,
7.62407897,
4.668401953528575e-16
],
[
0,
0,
12.92265962
]
] | [
3,
3,
3,
3,
3,
3,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004465078> | Pmn2_1 | I-Li | 0.04758 | null | null | 0.000033 | 4,768.885013 | 7.619303 |
[
[
-7.888534987076361e-17,
1.2882955302,
6.4510744698
],
[
2.321315,
2.5813894698,
2.5813894698000004
],
[
2.3213149999999994,
5.157980530200001,
5.157980530200001
],
[
-3.950143850250889e-16,
6.4510744698,
1.2882955302000003
],
[
-3.815414155619998... | [
[
4.64263,
0,
2.842790984562738e-16
],
[
-4.738997348958525e-16,
7.73937,
4.738997348958525e-16
],
[
0,
0,
7.73937
]
] | [
3,
3,
3,
3,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004465073> | P4_2/mnm | I-Li | 0.00777 | null | null | -0 | 4,768.885013 | 14.595746 |
[
[
2.3073249999999996,
7.622698775,
9.590896044
],
[
2.3073249999999996,
4.559001225,
2.5908039560000002
],
[
2.3073249999999996,
9.590896043999999,
4.559001225000001
],
[
2.307325,
2.590803956,
7.622698775
],
[
-3.19736034239087e-16,
5.22168570... | [
[
4.61465,
0,
2.825658175842667e-16
],
[
-7.459139956586656e-16,
12.1817,
7.459139956586656e-16
],
[
0,
0,
12.1817
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm004465072> | P4/m | I-Li | 0.022148 | null | null | -0.000026 | 4,768.885013 | 14.8339 |
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