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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] | mp-1205618 | Cmcm | C-Re-Si-Tm | 0 | 0 | null | -0.000029 | 3,072.956022 | 166.685226 |
[
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1,
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1,
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1,
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1,
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] | mp-1190304 | P6_3/mcm | Ga-V | 0.09071 | 0 | null | 0.011993 | 2,723.627086 | 161.359024 |
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31,
31
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1,
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] | alex<agm003290562> | I-4m2 | Ga-V | 0.036879 | null | null | -0.000014 | 2,723.627086 | 149.704147 |
[
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31
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1,
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31,
31
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1,
1
] | mp-22568 | Pm-3n | Ga-V | 0 | 0 | 168.274519 | null | 2,930.057628 | 170.525223 |
[
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31
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1,
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] | alex<agm001280732> | I4/mmm | Ga-V | 0.097985 | null | null | 0.023947 | 2,930.057628 | 166.806427 |
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31
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1,
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] | alex<agm003296168> | Fm-3m | Ga-V | 0.071004 | null | null | 0.000378 | 2,930.057628 | 169.531326 |
[
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[
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[
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31
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] | alex<agm001828426> | P4/mmm | Ga-V | 0.014161 | null | null | 0.000365 | 2,930.057628 | 170.972076 |
[
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] | [
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31
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1,
1
] | mp-1216325 | P-6m2 | Ga-V | 0.090843 | 0 | null | 0.000201 | 2,533.262061 | 132.183197 |
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31
] | [
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] | alex<agm001417069> | P2_1/m | Ga-V | 0.036758 | null | null | -0.000001 | 2,533.262061 | 137.342072 |
[
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31
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1,
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[
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12,
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1,
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] | alex<agm003169026> | Cmmm | Al-Li-Mg | 0.075024 | null | null | 0.000096 | 1,118.047282 | 47.630829 |
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] | alex<agm003293687> | Imma | Ga-V | 0.05483 | null | null | -0.000002 | 2,533.262061 | 140.089844 |
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1,
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] | mp-20405 | P4/mbm | Ga-V | 0 | 0 | null | null | 2,239.23458 | 104.807915 |
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] | alex<agm002191711> | P6_3/mmc | Ga-V | 0.055345 | null | null | -0.000115 | 2,790.554526 | 160.571777 |
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] | alex<agm002359097> | Pnma | Ga-V | 0.026861 | null | null | 0.000009 | 2,790.554526 | 164.938248 |
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] | alex<agm001280733> | I4/mmm | Ga-V | 0.051045 | null | null | -0.000126 | 2,193.768418 | 107.224304 |
[
[
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[
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[
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[
2.047591888144663,
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[
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] | [
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23,
23,
23,
23,
23,
23,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003291197> | C2/m | Ga-V | 0.029794 | null | null | 0.000028 | 2,845.429551 | 172.621704 |
[
[
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[
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[
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[
1.5177294036134408,
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... | [
[
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[
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[
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] | [
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23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
23,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003289247> | Amm2 | Ga-V | 0.044055 | null | null | -0 | 3,039.946707 | 161.985641 |
[
[
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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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69,
69,
69,
69,
49,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003643019> | P4/mmm | Cu-In-Tm | 0.013625 | null | null | 0.000025 | 2,660.842024 | 56.408791 |
[
[
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[
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[
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[
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2.3765553421096848,
0.916129924522... | [
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[
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[
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] | [
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12,
13,
13
] | [
1,
1,
1
] | alex<agm003169022> | Cm | Al-Li-Mg | 0.099953 | null | null | 0.000011 | 1,118.047282 | 55.005081 |
[
[
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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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23,
23,
23,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003289958> | I4/mmm | Ga-V | 0.044609 | null | null | -0.000001 | 2,640.186712 | 141.119476 |
[
[
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[
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[
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[
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[
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-1.8399192... | [
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[
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[
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0,
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] | [
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23,
23,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002191857> | I4/mmm | Ga-V | 0.070088 | null | null | 0.01246 | 2,430.989087 | 128.746231 |
[
[
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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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23,
23,
23,
23,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm003292356> | I4/mmm | Ga-V | 0.05438 | null | null | 0.000076 | 2,616.007511 | 145.26416 |
[
[
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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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... | [
[
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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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23,
23,
23,
23,
23,
23,
23,
31
] | [
1,
1,
1
] | alex<agm003300142> | I4/mmm | Ga-V | 0.010768 | null | null | 0.000171 | 3,180.862432 | 174.219574 |
[
[
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[
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[
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1.7421163012271386,
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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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17,
17,
17,
17,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-1190080 | I-43m | Be-Cl | 0.027475 | 6.5805 | null | 0.000001 | 1,781.919013 | 10.479871 |
[
[
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[
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[
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[
-3.5717223502854507,
-3.697527614086079,
-1.7204082... | [
[
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0,
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[
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] | [
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4,
17,
17,
17,
17
] | [
1,
1,
1
] | mp-23267 | Ibam | Be-Cl | 0 | 6.3359 | 4.251763 | null | 1,781.919013 | 2.998452 |
[
[
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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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4,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003203397> | I4_1/amd | Be-Cl | 0.054787 | null | null | -0 | 1,781.919013 | 7.615298 |
[
[
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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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17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003202066> | Amm2 | Be-Cl | 0 | null | null | 0 | 1,620.951234 | 1.667799 |
[
[
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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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81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002204858> | P6_3/m | Cl-Tl | 0.090091 | null | null | 0 | 4,788.630161 | 5.910468 |
[
[
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[
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[
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[
-2.9842043466308743,
0.9262800604161416,
-1.791398273654... | [
[
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0,
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[
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[
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]
] | [
3,
12,
13,
13
] | [
1,
1,
1
] | alex<agm003191203> | I4/mmm | Al-Li-Mg | 0.054041 | null | null | 0.000079 | 1,118.047282 | 49.431038 |
[
[
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[
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[
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[
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-0.43061253988008313,
-7.40452390273045... | [
[
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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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81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002204857> | R-3 | Cl-Tl | 0.000075 | null | null | 0.000008 | 4,788.630161 | 5.550239 |
[
[
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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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]
] | [
81,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002143016> | P-1 | Cl-Tl | 0.065717 | null | null | -0 | 4,788.630161 | 5.158078 |
[
[
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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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] | [
81,
81,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002262410> | P-1 | Cl-Tl | 0.064237 | null | null | -0.000089 | 4,788.630161 | 5.876878 |
[
[
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],
[
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] | [
[
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[
-2.388558464937793e-16,
3.900812,
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[
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0,
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]
] | [
81,
17
] | [
1,
1,
1
] | mp-23167 | Pm-3m | Cl-Tl | 0.046868 | 2.1732 | null | 0.000006 | 5,760.8917 | 28.531528 |
[
[
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[
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[
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[
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] | [
[
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[
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4.75478759,
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],
[
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0,
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] | [
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81,
17,
17
] | [
1,
1,
1
] | mp-571079 | Cmcm | Cl-Tl | 0.01903 | 2.5181 | null | null | 5,760.8917 | 26.019386 |
[
[
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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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17
] | [
1,
1,
1
] | mp-569639 | Fm-3m | Cl-Tl | 0 | 2.5369 | 20.296646 | 0 | 5,760.8917 | 27.940941 |
[
[
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[
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] | [
[
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[
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[
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] | [
81,
17
] | [
1,
1,
1
] | alex<agm003157381> | P-6m2 | Cl-Tl | 0.031227 | null | null | -0 | 5,760.8917 | 26.388119 |
[
[
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[
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[
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],
[
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4.7629882796358665,
6.3721647034922... | [
[
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[
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5.549863525380873,
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],
[
0,
0,
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]
] | [
81,
81,
81,
17,
17,
17
] | [
1,
1,
1
] | alex<agm003200437> | Cm | Cl-Tl | 0.037087 | null | null | -0.000279 | 5,760.8917 | 18.411407 |
[
[
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[
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],
[
-1.4438973425481254,
-1.114245093987952,
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[
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83,
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34,
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34,
34,
34
] | [
1,
1,
1
] | alex<agm002239450> | R-3c | Bi-Se | 0.060748 | null | null | -0.000005 | 4,516.879217 | 16.629148 |
[
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[
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2.63059... | [
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34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
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[
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] | [
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1,
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] | alex<agm003144793> | C2/m | Bi-Se | 0.001917 | null | null | -0 | 4,516.879217 | 10.953569 |
[
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[
... | [
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] | [
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1,
1,
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] | alex<agm003144799> | P2_1/m | Bi-Se | 0.000427 | null | null | -0 | 4,516.879217 | 13.181808 |
[
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] | [
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1,
1,
1
] | mp-27607 | R-3m | Bi-Se | 0.004544 | 0 | null | 0.000022 | 5,094.699337 | 24.621109 |
[
[
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[
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[
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[
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] | [
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1,
1,
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] | mp-542615 | R-3m | Bi-Se | 0.032158 | 0 | null | -0.000001 | 4,626.463913 | 14.689659 |
[
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[
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[
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-3.78724312... | [
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] | [
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83,
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34,
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34
] | [
1,
1,
1
] | alex<agm003289474> | C2/m | Bi-Se | 0.074445 | null | null | -0.000323 | 4,626.463913 | 17.069963 |
[
[
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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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34,
34
] | [
1,
1,
1
] | alex<agm002017926> | C2/m | Bi-Se | 0.027277 | null | null | -0.000239 | 4,235.292194 | 12.718085 |
[
[
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[
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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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34,
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] | [
1,
1,
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] | alex<agm002017918> | P-1 | Bi-Se | 0.026933 | null | null | -0 | 4,235.292194 | 5.643361 |
[
[
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[
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[
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... | [
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[
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] | [
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83,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002017919> | P1 | Bi-Se | 0.053413 | null | null | -0.000277 | 4,235.292194 | 9.277008 |
[
[
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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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3,
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13
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1,
1,
1
] | alex<agm003169036> | Pmm2 | Al-Li-Mg | 0.09592 | null | null | -0 | 1,495.176057 | 33.124065 |
[
[
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[
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[
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-1.1835768006932086,
-3.4808425007377304... | [
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[
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[
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] | [
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34,
34
] | [
1,
1,
1
] | alex<agm002017912> | C2/m | Bi-Se | 0.004974 | null | null | -0.000226 | 4,235.292194 | 14.480762 |
[
[
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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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83,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm002017911> | P-1 | Bi-Se | 0.00495 | null | null | -0.000224 | 4,235.292194 | 10.284285 |
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