pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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[
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[
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[
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-4.137569495780778... | [
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] | alex<agm004638109> | C2/m | Pb-Se-Tl-Zr | 0.011616 | null | null | -0.000001 | 3,685.146514 | 34.633675 |
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[
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[
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[
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77
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1,
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] | mp-1189317 | P4/mbm | B-Cr-Ir-Mg | 0 | 0 | null | -0.000787 | 8,332.407787 | 205.045868 |
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[
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1,
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] | mp-1205758 | Fm-3m | Ba-Eu-Mo-O | 0.006912 | 0.0479 | null | 0.043873 | 2,682.501006 | 100.432594 |
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1.7674490675000003... | [
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1,
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] | mp-1205622 | Cmcm | C-P-Ru-Y | 0 | 0 | null | null | 6,024.144139 | 167.316162 |
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[
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] | mp-1205773 | Cmcm | C-Ru-Si-Sm | 0 | 0 | null | 0.000001 | 5,393.141477 | 163.836182 |
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[
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8.309949809075407... | [
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1,
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] | mp-1206133 | Fm-3m | Ba-Mg-O-Os | 0 | 0 | null | 0.014646 | 4,140.479069 | 123.520607 |
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[
3.3853... | [
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] | alex<agm001022913> | Pnma | Cu-Sn-Tb | 0.062766 | null | null | -0 | 2,280.088243 | 65.088417 |
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[
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] | alex<agm004674002> | P-3m1 | Ba-Mg-O-Os | 0.00237 | null | null | 0 | 4,677.529085 | 130.612625 |
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1.9... | [
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] | mp-1206136 | P4mm | Ba-Cu-Fe-O-Pr | 0.002053 | 0 | null | null | 2,022.865362 | 115.715981 |
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[
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-4.6839... | [
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35
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1,
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] | mp-1205355 | P6_3/mcm | Br-Mo | 0.014116 | 0 | null | 0.013482 | 6,442.669193 | 5.327533 |
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[
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1,
1
] | mp-23312 | Pmmn | Br-Mo | 0.003204 | 0 | 2.46209 | 0.01415 | 6,442.669193 | 4.381762 |
[
[
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0,
0.6257124925433399
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[
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0,
2.4477869974110313
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[
2.5780767616447444,
1.3050314096182771,
2.5937135315095827
],
[
5.581783961505526,
1.550895932666975,
4.328342963444549
],
[
3.4024063726686538,
5.00... | [
[
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0,
3.0734994899543713
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[
2.7380530382985158,
6.650555601655053,
2.2708205901079244
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[
0,
0,
7.79725394
]
] | [
42,
42,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201581> | C2/m | Br-Mo | 0 | null | null | 0.006215 | 6,530.605743 | 5.429498 |
[
[
0,
0,
0
],
[
-5.90380917006677,
-1.23597542900199,
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],
[
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[
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[
-2.122554004429329,
-4.28777638944562,
... | [
[
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[
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0,
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[
0,
0,
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]
] | [
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139211> | R-3 | Br-Mo | 0 | null | null | -0 | 6,633.205414 | 4.871485 |
[
[
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0.12179037189864313,
7.292996093665748
],
[
4.732958634389575,
8.463624118483109,
6.336988384145313
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[
1.9109382674398434,
1.6345172244847836,
10.437762665419042
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[
3.362083420248718,
6.950897265896968,
3.192221812392018
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[
... | [
[
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0,
0.7705031572912804
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[
1.4259137047749015,
8.585414490381751,
2.869960310519779
],
[
0,
0,
9.98952101
]
] | [
39,
39,
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1205567 | C2/m | Br-Y | 0 | 0.6648 | null | null | 5,068.749918 | 8.045567 |
[
[
1.960744239645526,
7.174225276417607,
5.418833880747499
],
[
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1.3846676213101594,
2.215006435092409
],
[
1.9633306030786013,
1.3929113757713927,
9.820868143121311
],
[
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7.165981521956373,
-2.187027827281402
... | [
[
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0,
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[
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8.558892897727766,
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],
[
0,
0,
10.69929375
]
] | [
39,
39,
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002257702> | C2/m | Br-Y | 0.010991 | null | null | -0.000101 | 5,068.749918 | 8.232922 |
[
[
6.861244159188023,
2.091907591727472,
2.3622154081412523
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[
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4.1956854045207015,
1.181107704145586
],
[
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3.994891247937375,
8.621045868134138
],
[
5.2021283559808165,
2.2927017483107974,
7.439938164047894
],
[
... | [
[
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0,
2.3622154080914672
],
[
3.430622081281175,
6.287592996248173,
1.1811077041953708
],
[
0,
0,
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]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-754815 | C2/m | Br-Y | 0.000202 | 3.9765 | null | -0.00001 | 5,736.657367 | 5.603261 |
[
[
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2.320663029157392,
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[
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0,
0
],
[
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-2.320663029157392,
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[
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-0.11165632430654006,
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[
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4.0403971368... | [
[
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0,
1.1855585733870284
],
[
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6.297593023493602,
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],
[
0.7867321927715115,
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]
] | [
65,
65,
65,
29,
29,
29,
29,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-571223 | Immm | Cu-Sn-Tb | 0 | 0 | null | -0.00011 | 2,172.02326 | 76.082863 |
[
[
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5.33656083
],
[
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3.081064831747312,
5.33656083
],
[
0.9380252500000001,
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7.17790378846569
],
[
0.9380252500000001,
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3.49521787153431
],
[
0.9380252... | [
[
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0,
2.2974992398637916e-16
],
[
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9.243194495241939,
5.336560830000002
],
[
5.659824276247238e-16,
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]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-865605 | P6_3/mmc | Br-Y | 0.061878 | 2.9454 | null | 0.000002 | 5,736.657367 | 5.095409 |
[
[
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2.2371277102647787e-16
],
[
0,
0,
0
],
[
1.8267534049999998,
1.876557812839229,
6.265013701607376
],
[
5.480260215000001,
-2.4662979805334516e-16,
5.181582543214754
],
[
5.480260215000001,
4.48738211422995... | [
[
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0,
4.474255420529557e-16
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[
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6.363939927069183,
3.6742224300000013
],
[
3.896789330825658e-16,
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3.6742224299999986
]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139117> | P6_3/mcm | Br-Y | 0.052064 | null | null | -0 | 5,736.657367 | 3.432744 |
[
[
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1.7950340673026686,
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],
[
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3.590068134605337,
1.8893611791808116
],
[
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0.8338324021537348,
5.428174515848063
],
[
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2.5869547934298547,
0.6098286207437968
],... | [
[
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0,
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[
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],
[
0,
0,
8.1098607
]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139115> | R-3 | Br-Y | 0 | null | null | -0 | 5,736.657367 | 5.623802 |
[
[
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3.495196014648173,
2.3146647925000003
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[
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3.672048048598548,
6.9439943775
],
[
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4.916275454148284,
3.9850372699853067
],
[
1.9718194849111972,
2.2509686090984364,
5.273621900014694
],... | [
[
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0,
2.4147824208016325e-16
],
[
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7.167244063246721,
4.551728120098586e-16
],
[
0,
0,
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]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002257701> | Cmcm | Br-Y | 0.054779 | null | null | -0 | 5,736.657367 | 16.004539 |
[
[
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[
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3.084512562751764,
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[
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],
[
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5.521179779841689,
3.148478470557417
],
[
0.96... | [
[
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0,
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[
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8.006972495562538,
-3.625567022262637
],
[
0,
0,
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]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002139116> | P2_1/m | Br-Y | 0.0513 | null | null | 0 | 5,736.657367 | 9.396215 |
[
[
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[
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[
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0,
1.26315579937684e-16
],
[
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3.3243032123125587,
0.754948583448064
]
] | [
[
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0,
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[
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5.221645895363612,
-2.0771937633297157
],
[
0,
0,
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]
] | [
39,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003168371> | Cmmm | Br-Y | 0.048797 | null | null | -0.000009 | 5,736.657367 | 6.88258 |
[
[
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[
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[
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[
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0.007834374592525967,
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]
] | [
[
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0,
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[
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],
[
0,
0,
7.12471788
]
] | [
39,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003168360> | Imm2 | Br-Y | 0.058424 | null | null | -0 | 5,736.657367 | 5.404253 |
[
[
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],
[
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[
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],
[
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5.929679481746721,
4.62835739
],
[
-1... | [
[
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0,
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],
[
-4.659765683068647e-16,
7.60997487,
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],
[
0,
0,
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]
] | [
39,
39,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003262149> | Pmmn | Br-Y | 0.05475 | null | null | -0 | 5,736.657367 | 16.37327 |
[
[
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[
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[
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],
[
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3.1443194075
],
[
1.0922940232... | [
[
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0,
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],
[
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7.15464628,
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],
[
0,
0,
12.57727763
]
] | [
39,
39,
39,
39,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003218524> | Pnma | Br-Y | 0.094427 | null | null | -0 | 5,736.657367 | 9.81871 |
[
[
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[
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[
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],
[
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],
[
2.9088851328242673,
1... | [
[
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0,
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],
[
-3.5657345006462207e-16,
5.82328636,
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],
[
0,
0,
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]
] | [
39,
39,
39,
39,
35,
35
] | [
1,
1,
1
] | alex<agm003196393> | Cmcm | Br-Y | 0.09432 | null | null | 0 | 3,933.20244 | 38.597313 |
[
[
0,
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0
],
[
-1.8973784385846245e-16,
2.8733353694320827,
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],
[
0,
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],
[
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0,
0
]
] | [
[
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[
1.354503282899053,
3.8311138259094433,
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],
[
-2.7090065657981057,
3.8311138259094433,
0
]
] | [
65,
29,
29,
50
] | [
1,
1,
1
] | alex<agm002207865> | Fm-3m | Cu-Sn-Tb | 0.076226 | null | null | -0 | 2,157.607053 | 83.64003 |
[
[
-2.8776674615670217,
-1.680445468043087,
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],
[
0,
0,
0
],
[
-2.1543150981548274,
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[
-3.6010198249792165,
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],
[
-4.560231511323018,
-2.6629971... | [
[
-1.8963529042801253,
-3.360890936086174,
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],
[
-3.858982018853918,
0,
-0.5057259176679041
],
[
0,
0,
-14.97599824
]
] | [
39,
39,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003284241> | R-3m | Br-Y | 0.073176 | null | null | 0.000321 | 5,362.911675 | 10.580312 |
[
[
-5.514070237805942,
-3.320194103584346,
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[
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],
[
-4.130594101949971,
-2.4871598637908425,
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]
] | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
39,
35,
35
] | [
1,
1,
1
] | alex<agm002201430> | R3m | Br-Y | 0.016513 | null | null | 0.010185 | 5,362.911675 | 13.05772 |
[
[
-2.7645883882841926,
-1.6683053567667283,
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],
[
-4.155116466606651,
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],
[
-1.3740603099617341,
-0.8291838978070915,
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]
] | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
39,
35,
35
] | [
1,
1,
1
] | alex<agm003295390> | R-3m | Br-Y | 0.072981 | null | null | 0.000275 | 5,362.911675 | 8.973024 |
[
[
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],
[
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],
[
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],
[
2.423544876970345,
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],
[
... | [
[
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0,
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],
[
1.1254346624567526,
6.511600831156479,
3.215644184549095
],
[
0,
0,
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]
] | [
39,
39,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003196394> | Cm | Br-Y | 0.084323 | null | null | -0.000001 | 5,362.911675 | 11.762004 |
[
[
0,
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0
],
[
-1.9494086700000002,
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],
[
-1.9494086700000004,
-1.1254916203850907,
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]
] | [
[
-1.9494086700000004,
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],
[
-1.9494086699999995,
3.376474861155271,
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],
[
0,
0,
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]
] | [
39,
35,
35
] | [
1,
1,
1
] | alex<agm002257619> | P-3m1 | Br-Y | 0.073315 | null | null | 0.000817 | 5,362.911675 | 12.285557 |
[
[
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2.809332315,
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],
[
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[
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],
[
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0.936444105,
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]
] | [
[
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0,
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],
[
-2.293626551537316e-16,
3.74577642,
2.293626551537316e-16
],
[
0,
0,
9.64442094
]
] | [
39,
39,
35,
35
] | [
1,
1,
1
] | alex<agm003163142> | Cmcm | Br-Y | 0.095023 | null | null | 0.00001 | 4,635.350425 | 21.443714 |
[
[
-3.4813773146376987,
-2.05483668152944,
-2.2835935799202614
],
[
-2.1148104286341716,
-1.2482387430305675,
-9.752641654635179
],
[
-0.5910790308491711,
-0.3488765406625124,
-7.425052776330435
],
[
-5.0051087124227,
-2.9541988838974955,
-4.611182458225005... | [
[
-1.8232956910844154,
-3.303075424560008,
-0.6903034072777199
],
[
-3.772892052187456,
0,
-0.6903034072777199
],
[
0,
0,
-10.65562842
]
] | [
39,
39,
35,
35
] | [
1,
1,
1
] | alex<agm003209459> | R-3m | Br-Y | 0.027057 | null | null | 0.011956 | 4,635.350425 | 12.30986 |
[
[
-1.181588106953388,
-0.6974208705182315,
-4.18996505801277
],
[
-4.410829882570035,
-2.6034493731843034,
-7.837017756002422
],
[
-2.205372494832477,
-1.3016996329870016,
-9.242296702745994
],
[
-3.3870454946909456,
-1.9991706107155331,
-2.784686111269196... | [
[
-1.8220557406440459,
-3.300870243702535,
-0.6899355970075952
],
[
-3.770362248879377,
0,
-0.6899355970075952
],
[
0,
0,
-10.64711162
]
] | [
39,
39,
35,
35
] | [
1,
1,
1
] | alex<agm002139304> | R-3m | Br-Y | 0.026951 | null | null | 0.011552 | 4,635.350425 | 12.044839 |
[
[
-2.2544170950000004,
-1.3015883166639444,
-2.1663906475000014
],
[
-2.2544170950000004,
1.3015883166639437,
-6.4991719425
],
[
-2.2544170950000004,
1.3015883166639437,
-0.8676882414411318
],
[
-2.2544170950000004,
-1.3015883166639444,
-5.200469536441132
... | [
[
-2.2544170950000004,
-3.9047649499918324,
-5.521729358669649e-16
],
[
-2.2544170949999995,
3.9047649499918324,
2.7608646793348243e-16
],
[
0,
0,
-8.66556259
]
] | [
65,
65,
29,
29,
29,
29,
50,
50
] | [
1,
1,
1
] | alex<agm002266873> | P6_3/mmc | Cu-Sn-Tb | 0.045693 | null | null | 0 | 2,157.607053 | 86.572807 |
[
[
-1.1478692550257756e-16,
1.874612755,
5.689959482386504
],
[
1.874612755,
0,
3.279044557613496
],
[
-1.1478692550257756e-16,
1.874612755,
1.7391697971819964
],
[
1.874612755,
0,
7.229834242818003
]
] | [
[
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0,
2.2957385100515513e-16
],
[
-2.2957385100515513e-16,
3.74922551,
2.2957385100515513e-16
],
[
0,
0,
8.96900404
]
] | [
39,
39,
35,
35
] | [
1,
1,
1
] | alex<agm001418540> | P4/nmm | Br-Y | 0.094311 | null | null | -0.000017 | 4,635.350425 | 13.374144 |
[
[
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],
[
-5.46595478558073,
-1.0799507680391118,
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],
[
-2.2678610142576154,
-3.9154886734504855,
-3.9284423447464034
],
[
-0.39702269108605015,
-0.6854643385450754,
-8.1035262219373... | [
[
3.647612770800963,
-6.35855231324735,
0.16914645527482888
],
[
-7.330502468863475,
0,
0.16914645527482888
],
[
0,
0,
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]
] | [
39,
39,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002201615> | C2/m | Br-Y | 0 | null | null | -0 | 5,964.199002 | 4.707759 |
[
[
2.049416933345591,
4.402013007119197,
6.065450712836724
],
[
2.0380964260958355e-8,
0.3012135264326532,
0.7401868492841628
],
[
2.0494169343327617,
1.7753730421326939,
5.722338539300503
],
[
-1.7052384844217891e-9,
4.5372595130506665,
-0.1716712852362389... | [
[
4.09883387,
0,
2.509811889566129e-16
],
[
-2.049416937722726,
7.244567153728564,
-2.7017895902973508
],
[
0,
0,
8.17029369
]
] | [
39,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm005426205> | Cm | Br-Y | 0 | null | null | -0.000026 | 6,117.291315 | 3.969842 |
[
[
0,
0,
-5.10326893
],
[
-1.8320455000000002,
1.0577319625926422,
-2.289420852473205
],
[
-1.8320455000000002,
1.0577319625926422,
-7.9171170075267945
],
[
0,
0,
0
]
] | [
[
-1.8320455000000004,
-3.173195887777928,
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],
[
-1.8320454999999995,
3.173195887777928,
2.2436086574673125e-16
],
[
0,
0,
-10.20653786
]
] | [
39,
39,
39,
35
] | [
1,
1,
1
] | alex<agm003163140> | P-6m2 | Br-Y | 0.078205 | null | null | 0.006399 | 3,591.245928 | 43.141087 |
[
[
2.361471,
2.361471,
2.3614710000000003
],
[
0,
0,
0
],
[
2.361471,
0,
1.4459839507146495e-16
],
[
-1.4459839507146495e-16,
2.361471,
1.4459839507146495e-16
],
[
0,
0,
2.361471
]
] | [
[
4.722942,
0,
2.891967901429299e-16
],
[
-2.891967901429299e-16,
4.722942,
2.891967901429299e-16
],
[
0,
0,
4.722942
]
] | [
81,
81,
9,
9,
9
] | [
1,
1,
1
] | mp-1206414 | Pm-3m | F-Tl | 0.078136 | 0 | null | 0.000004 | 5,888.150677 | 24.812799 |
[
[
1.3093477499999997,
2.9213171058959997,
4.839394833363
],
[
3.92804325,
2.896034894104,
1.5469941666370006
],
[
1.30934775,
0.012641105896,
1.5469941666370002
],
[
3.9280432499999995,
5.804710894104,
4.839394833363
],
[
1.3093477499999997,
3.... | [
[
5.237391,
0,
3.2069770620165775e-16
],
[
-3.5621007531567266e-16,
5.817352,
3.5621007531567266e-16
],
[
0,
0,
6.386389
]
] | [
81,
81,
81,
81,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-720 | Pbcm | F-Tl | 0.003232 | 3.205 | 4.121656 | -0.000003 | 6,074.754715 | 12.729012 |
[
[
2.20153725,
0,
1.3519136126774696
],
[
-1.348052773208083e-16,
2.20153725,
3.950323457322531
],
[
2.20153725,
2.20153725,
2.696105546416166e-16
],
[
0,
0,
0
]
] | [
[
4.4030745,
0,
2.696105546416166e-16
],
[
-2.696105546416166e-16,
4.4030745,
2.696105546416166e-16
],
[
0,
0,
5.30223707
]
] | [
81,
81,
9,
9
] | [
1,
1,
1
] | alex<agm004444594> | P4/nmm | F-Tl | 0.000873 | null | null | 0.000007 | 6,074.754715 | 25.053005 |
[
[
-1.3598939688343147e-16,
2.22087539,
1.3603567587550383
],
[
2.15900387,
0,
4.0767127912449626
],
[
0,
0,
0.038403435869733
],
[
2.15900387,
2.22087539,
5.398666114130267
]
] | [
[
4.31800774,
0,
2.644017178742248e-16
],
[
-2.7197879376686294e-16,
4.44175078,
2.7197879376686294e-16
],
[
0,
0,
5.43706955
]
] | [
81,
81,
9,
9
] | [
1,
1,
1
] | alex<agm004444593> | Pmmn | F-Tl | 0 | null | null | -0 | 6,074.754715 | 12.024339 |
[
[
-8.704673218565502e-17,
1.4215810182374273,
1.4215810182374273
],
[
2.83222762,
1.4372954617625728,
4.2804574982374275
],
[
2.8322276199999994,
4.2804574982374275,
1.4372954617625733
],
[
-2.6306466085331023e-16,
4.296171941762573,
4.296171941762573
],... | [
[
5.66445524,
0,
3.468478489289726e-16
],
[
-3.5011139303896523e-16,
5.71775296,
3.5011139303896523e-16
],
[
0,
0,
5.71775296
]
] | [
81,
81,
81,
81,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004444589> | P4_2/mnm | F-Tl | 0.036837 | null | null | -0 | 6,074.754715 | 20.631054 |
[
[
0,
0,
0
],
[
0.5196820865377045,
3.774063447401365,
1.3837699127625707
],
[
2.8572196436181083,
0.6294618845389558,
1.5790511722149125
],
[
2.195975299158517,
2.450463340363113,
-0.16376256023877947
],
[
1.1809264309972962,
1.9530619915772078... | [
[
3.9521057742681114,
0,
-1.478889211432207
],
[
-0.5752040441122986,
4.403525331940321,
-1.50294250359031
],
[
0,
0,
5.9446528
]
] | [
65,
29,
29,
50,
50
] | [
1,
1,
1
] | alex<agm002207834> | C2/m | Cu-Sn-Tb | 0.030978 | null | null | 0.000016 | 2,031.14773 | 72.12188 |
[
[
0,
0,
0
],
[
5.587826866664297e-16,
2.66918685381845,
4.640046058490553e-16
]
] | [
[
1.258266749726009,
3.5589158050912686,
2.1793819400000003
],
[
1.258266749726009,
3.5589158050912686,
-2.1793819399999994
],
[
-2.5165334994520174,
3.5589158050912686,
0
]
] | [
81,
9
] | [
1,
1,
1
] | alex<agm004444599> | F-43m | F-Tl | 0.057454 | null | null | -0 | 6,074.754715 | 34.958069 |
[
[
3.946055002500001,
-2.3875395833621798,
1.5791509636153023
],
[
1.3153516675,
0.17381505922043794,
2.857245413540213
],
[
3.9460550025000014,
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5.62637632992491
],
[
1.3153516674999999,
2.3875395833621784,
7.117412796384699
],
[
... | [
[
5.26140667,
0,
3.2216824187140175e-16
],
[
-4.611680092924187e-16,
7.531445141791116,
4.348281880000002
],
[
4.611680092924187e-16,
-7.531445141791116,
4.348281879999998
]
] | [
81,
81,
81,
81,
81,
81,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm004444591> | P6_3/m | F-Tl | 0.041568 | null | null | -0 | 6,074.754715 | 24.30435 |
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