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,
1,
1
] | mp-1207013 | P-3m1 | Rh-Si | 0 | 0 | null | 0.000001 | 6,922.415813 | 218.961624 |
[
[
0.7477285881039999,
1.6170194118960002,
3.112476588104
],
[
1.617019411896,
3.112476588104,
0.7477285881040002
],
[
3.112476588104,
0.747728588104,
1.6170194118960004
],
[
3.9817674118959996,
3.981767411896,
3.9817674118960005
],
[
4.009141734744... | [
[
4.729496,
0,
2.895981068990105e-16
],
[
-2.895981068990105e-16,
4.729496,
2.895981068990105e-16
],
[
0,
0,
4.729496
]
] | [
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-1483 | P2_13 | Rh-Si | 0.032859 | 0 | 221.451366 | -0 | 6,499.144979 | 219.474792 |
[
[
2.978200290876,
3.0879040227848513,
3.88664781763779
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[
0.6769247908759999,
3.262245254475612,
1.674506258414664
],
[
1.6243507091240001,
1.1455288287221241,
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],
[
3.925626209124,
0.9711875970313638,
2.032929792286972
],
[
2.... | [
[
4.602551,
0,
2.8182496750312246e-16
],
[
-2.592229995501635e-16,
4.233432851506976,
-1.854284169298364
],
[
0,
0,
5.56172022
]
] | [
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-2287 | P2_1/c | Rh-Si | 0.017472 | 0 | 183.609378 | -0.000001 | 6,499.144979 | 203.433762 |
[
[
0.7776799999999999,
1.0339577632960002,
3.5810705385
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[
2.3330399999999996,
4.561536236704001,
2.8571794615000004
],
[
0.7776799999999998,
3.831704763296,
6.0763044615
],
[
2.33304,
1.763789236704,
0.3619455385000002
],
[
0.77768,
0.0161038... | [
[
3.11072,
0,
1.9047666455218274e-16
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[
-3.4262519083741104e-16,
5.595494,
3.4262519083741104e-16
],
[
0,
0,
6.43825
]
] | [
14,
14,
14,
14,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-818 | Pnma | Rh-Si | 0 | 0 | 195.086041 | 0.000009 | 6,499.144979 | 192.555801 |
[
[
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3.229597204196271,
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],
[
5.600956859180161e-16,
6.459194408392545,
4.440892098500626e-16
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[
0,
0,
0
],
[
4.440892098500626e-16,
9.688791612588819,
6.661338147750939e-16
]
] | [
[
1.5224467223922,
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2.6369550750000004
],
[
1.5224467223922,
4.30612960559503,
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],
[
-3.0448934447843996,
4.30612960559503,
0
]
] | [
3,
20,
12,
12
] | [
1,
1,
1
] | alex<agm003173633> | F-43m | Ca-Li-Mg | 0.09052 | null | null | -0 | 1,187.654373 | 28.460886 |
[
[
3.1472690012167175,
3.974218590818201,
3.7747051090412187
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[
7.273680076641946e-10,
2.3758341222950405,
1.0929867852810833
],
[
1.8078794057601365e-9,
5.905155319927102,
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],
[
3.1472690001362067,
0.44489739318613997,
6.13544771080516... | [
[
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0,
3.8542929069056915e-16
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[
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6.350052713113242,
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],
[
0,
0,
8.10099596
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] | [
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55,
55,
55,
29,
29,
29,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-505031 | C2/m | Cs-Cu-F | 0 | 0.123 | null | 0.009361 | 4,122.432765 | 23.851637 |
[
[
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[
0.574484461393865,
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[
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],
[
-1.0422794748808843,
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-2.9412273976466... | [
[
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0,
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],
[
0.3329711926480975,
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0.9396174751126313
],
[
-2.8746440999340352,
0,
-3.546663078794135
]
] | [
14,
14,
45,
45
] | [
1,
1,
1
] | alex<agm003185594> | C2/m | Rh-Si | 0.087319 | null | null | 0 | 6,499.144979 | 213.571274 |
[
[
0.9931112499999998,
4.2820395605999995,
2.9359735634940005
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[
2.97933375,
1.2233604394,
4.510557436506001
],
[
0.9931112499999999,
1.5293395606,
0.7872919365060002
],
[
2.9793337499999994,
3.9760604394000003,
6.659239063494001
],
[
2.97933375,
... | [
[
3.972445,
0,
2.432421027019454e-16
],
[
-3.371085244012919e-16,
5.5054,
3.371085244012919e-16
],
[
0,
0,
7.446531
]
] | [
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-20418 | Pnma | Rh-Si | 0 | 0 | 219.952626 | 0.000005 | 7,159.463694 | 216.93515 |
[
[
1.478314889492089,
-1.370605123801534,
9.231800907561654e-17
],
[
0.3671587187628498,
0.3960120908117619,
1.3361696459509222
],
[
2.3818992436319566,
-0.39601209081176175,
3.2883380534337507
]
] | [
[
0.20757181658937146,
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0.7553985406153276
],
[
2.7490579623948066,
0,
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],
[
-0.20757181658937146,
2.741210247603068,
4.624507699384672
]
] | [
14,
45,
45
] | [
1,
1,
1
] | alex<agm003283067> | I4/mmm | Rh-Si | 0.096725 | null | null | 0 | 7,159.463694 | 228.991898 |
[
[
0,
0,
0
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[
2.220446049250313e-16,
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1.2638379232044441e-18
],
[
2.220446049250313e-16,
7.306643064226229,
3.343307453107514e-16
]
] | [
[
1.1481281907608938,
3.2473969174338797,
1.9886163600000004
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[
1.1481281907608938,
3.2473969174338797,
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],
[
-2.296256381521787,
3.2473969174338797,
0
]
] | [
14,
45,
45
] | [
1,
1,
1
] | alex<agm002188025> | Fm-3m | Rh-Si | 0.030467 | null | null | -0.000107 | 7,159.463694 | 212.987152 |
[
[
3.78403491,
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3.087139385
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[
3.78403491,
1.7823607549556457,
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[
1.892017455,
0,
6.17427877
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[
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4.5738504530210085
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[
3.7840349099999995,
3.96107068... | [
[
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0,
2.317053120196671e-16
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[
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5.347082264866938,
3.087139385000001
],
[
3.2741435902234376e-16,
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3.087139384999999
]
] | [
14,
14,
14,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm002188026> | P-62m | Rh-Si | 0.067625 | null | null | -0.000493 | 7,159.463694 | 214.391464 |
[
[
1.9556965,
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6.744249187086
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[
1.9556964999999997,
4.87630675842,
3.5618968129140005
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[
1.9556964999999997,
3.21679024158,
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],
[
1.9556964999999997,
2.17860775842,
1.5911761870860002
],
[
-1.6518642227065078... | [
[
3.911393,
0,
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[
-3.3037284454130155e-16,
5.395398,
3.3037284454130155e-16
],
[
0,
0,
10.306146
]
] | [
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14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-21012 | Pbam | Rh-Si | 0.026658 | 0 | 198.723083 | 0.000006 | 7,015.011256 | 206.024139 |
[
[
0.8897642499999998,
3.024245647440419,
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[
0.8897642499999997,
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[
2.66929275,
3.764337117458185,
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],
[
2.66929275,
5.2660805844221645,
4.322010862215209
],
[
2.66929275... | [
[
3.559057,
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[
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5.8956868822662605,
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[
0,
0,
12.44866782
]
] | [
14,
14,
14,
14,
14,
14,
14,
14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | mp-568792 | P2_1/m | Rh-Si | 0 | 0 | 180.915586 | 0.000008 | 6,219.376161 | 185.759766 |
[
[
3.3306690738754696e-16,
7.394440057715839,
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[
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2.464813352571947,
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[
0,
0,
0
]
] | [
[
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[
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3.2864178034292615,
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],
[
-2.323848314617029,
3.2864178034292615,
0
]
] | [
14,
14,
45
] | [
1,
1,
1
] | alex<agm002186412> | Fm-3m | Rh-Si | 0.072189 | null | null | 0.00002 | 5,528.25213 | 162.932968 |
[
[
1.393840425,
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[
0,
0,
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[
0,
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[
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[
1.393840425,
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[
0,
0,
5.351... | [
[
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0,
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[
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2.78768085,
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[
0,
0,
10.7033103
]
] | [
14,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003198630> | P4/mmm | Rh-Si | 0.09963 | null | null | 0.000002 | 7,637.681921 | 227.160858 |
[
[
0,
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0
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[
-2.3410931277423,
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[
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[
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[
-0.7803643759140999,
4.41440753604214... | [
[
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[
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[
-3.1214575036564,
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0
]
] | [
14,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003262020> | Fm-3m | Rh-Si | 0.090175 | null | null | 0.000133 | 7,737.316681 | 241.520172 |
[
[
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[
2.055294834888406,
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[
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6.182207708900158
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[
2.0552948140461647,
3.991159381447612,
-0.1056585627856192... | [
[
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[
-2.0552948355710154,
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],
[
0,
0,
7.40406198
]
] | [
55,
55,
29,
29,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003313378> | C2/m | Cs-Cu-F | 0.089323 | null | null | 0.005819 | 3,951.653048 | 31.008898 |
[
[
2.650766562172741,
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0.04014905217274122,
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[
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[
2.5704684578272587,
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[
0.1429438... | [
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0,
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[
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5.26058968,
3.2211821566197995e-16
],
[
0,
0,
8.01767882
]
] | [
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14,
14,
14,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45,
45
] | [
1,
1,
1
] | alex<agm003218476> | Pnma | Rh-Si | 0.039242 | null | null | -0.000288 | 7,416.278704 | 223.234146 |
[
[
0,
0,
0
],
[
2.527406,
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[
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[
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[
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[
2.5274059999999996,
3.791109,
3.8689745850572695e-16
... | [
[
5.054812,
0,
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[
-3.0951796680458156e-16,
5.054812,
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],
[
0,
0,
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]
] | [
75,
75,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | mp-1206445 | Pm-3n | Re-W | 0.019273 | 0 | null | -0 | 4,047.593622 | 277.573639 |
[
[
0,
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0
],
[
0,
0,
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[
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],
[
0.9051280348960535,
1.290678884901135,
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]
] | [
[
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],
[
2.74558808,
0,
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],
[
0,
0,
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]
] | [
75,
74,
74,
74
] | [
1,
1,
1
] | mp-1219491 | Cmmm | Re-W | 0.069962 | 0 | null | null | 4,047.593622 | 315.717438 |
[
[
0,
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0
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[
2.0174548353529875,
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[
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0,
2.388212759179029
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[
0.6842285504140241,
2.24212083,
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]
] | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
75,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003165667> | P2/m | Re-W | 0.056501 | null | null | 0.000066 | 4,047.593622 | 303.551971 |
[
[
0,
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0
],
[
1.5864801649999998,
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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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]
] | [
75,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003165662> | P4/mmm | Re-W | 0.033878 | null | null | -0 | 4,047.593622 | 309.105377 |
[
[
0,
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[
-2.1231958287246897,
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[
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[
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1.0121874500226316,
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]
] | [
[
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],
[
0.6034283785293233,
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]
] | [
75,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003165665> | Immm | Re-W | 0.036613 | null | null | 0.000021 | 4,047.593622 | 300.052124 |
[
[
3.3501272474999997,
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[
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[
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],
[
1.1167090824999997,
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],
... | [
[
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[
-3.174068478530555e-16,
5.183647204631515,
-1.8321533798879217
],
[
0,
0,
5.49790727
]
] | [
75,
75,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003262010> | Cmcm | Re-W | 0.045537 | null | null | 0.000091 | 4,047.593622 | 315.58609 |
[
[
0,
0,
0
],
[
-0.718230246983903,
-1.0319749943221757,
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],
[
0.35766206371362647,
0.5138996968174181,
-6.884933152581878
],
[
-0.3576620637136261,
-0.5138996968174181,
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],
[
0.7182302469839031,
1.03197499432... | [
[
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],
[
2.7443512785228847,
0,
-0.22152525258965608
],
[
-1.7910706270650325,
-2.5734645790230504,
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]
] | [
75,
74,
74,
74,
74
] | [
1,
1,
1
] | mp-1219494 | Fmmm | Re-W | 0.056257 | 0 | null | null | 4,097.945239 | 298.400574 |
[
[
0,
0,
0
],
[
-1.81429328544434,
-2.021989491623912,
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[
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-3.0013450162050326,
2.4035027761411842
],
[
-3.6365793672569633,
-4.025602470251249,
0.9713464750352899
],
[
-3.931682896275028,
-0.9977320375776... | [
[
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0,
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],
[
-1.5136524524789798,
-5.023334507828944,
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],
[
-3.0273049055265058,
0,
4.311526418059988
]
] | [
75,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003193789> | I4/m | Re-W | 0.030833 | null | null | 0.000003 | 4,097.945239 | 296.19397 |
[
[
0,
0,
0
],
[
3.3887165668775228,
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],
[
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4.487366464363412
],
[
1.6064737953751058,
1.651633174767096,
9.649594174006413
],
[
2.5293038706717756,
-1.6516331747670956,... | [
[
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-4.134188866877777,
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],
[
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0,
-0.6885282768922312
],
[
-0.1146268553003042,
4.134188866877777,
12.076908303107768
]
] | [
55,
55,
55,
29,
29,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003347552> | I4/mmm | Cs-Cu-F | 0.056777 | null | null | 0.004582 | 4,304.356105 | 35.536282 |
[
[
1.6078941696340814,
4.5478114831142875,
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],
[
-0.8039470848170401,
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1.3924771974999999
],
[
0.8039470848170415,
9.095622966228575,
1.3924771974999997
],
[
-2.4118412544511214,
6.821717224671431,
1.3924771974999999
... | [
[
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4.5478114831142875,
2.7849543950000006
],
[
1.6078941696340814,
4.5478114831142875,
-2.7849543949999997
],
[
-3.2157883392681623,
4.5478114831142875,
0
]
] | [
75,
75,
75,
75,
75,
75,
75,
74
] | [
1,
1,
1
] | alex<agm005494959> | Fm-3m | Re-W | 0.081371 | null | null | -0.000004 | 3,423.60745 | 366.555389 |
[
[
0,
0,
0
],
[
2.1150493733971967,
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1.440545187161269
],
[
0.9026012752666168,
0.997810323587771,
2.8550256238441025
]
] | [
[
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],
[
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0,
-0.9540143189946293
],
[
-0.3016065896328286,
3.0025404081329516,
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]
] | [
75,
74,
74
] | [
1,
1,
1
] | alex<agm003283365> | I4/mmm | Re-W | 0.066959 | null | null | -0.000002 | 3,963.81771 | 307.933014 |
[
[
1.6146719391866547e-8,
1.555356759833124,
3.1752887716309437
],
[
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1.5488594048382736
],
[
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4.719827177821446,
3.146927723527741
],
[
1.5843573150041736,
0.02141352917872385,
1.5772204529414755
... | [
[
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0,
1.940278114520445e-16
],
[
-1.5843573140759104,
4.74124070700017,
-1.6113561835307832
],
[
0,
0,
6.33550436
]
] | [
75,
75,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003198609> | C2/m | Re-W | 0.070397 | null | null | 0.00001 | 3,963.81771 | 301.66214 |
[
[
0,
0,
0
],
[
1.8216128129625555,
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2.2359754400000003
],
[
0.9304709670374441,
-1.2909410221853916,
2.2359754399999994
]
] | [
[
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0,
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[
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3.8728230665561756,
2.2359754400000007
],
[
2.3714201860610287e-16,
-3.8728230665561756,
2.235975439999999
]
] | [
75,
74,
74
] | [
1,
1,
1
] | alex<agm003158347> | P-3m1 | Re-W | 0.077993 | null | null | -0.000014 | 3,963.81771 | 305.152435 |
[
[
0,
0,
0
],
[
-1.7379959796479833e-16,
2.8383628338522486,
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],
[
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1.4240850861990284,
4.269068883312503
],
[
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2.1312239600256384,
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],
[
1.59032369,
0.71048766603499... | [
[
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0,
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],
[
-2.6099966009115447e-16,
4.262447920051277,
-1.4218764293775834
],
[
0,
0,
7.09984161
]
] | [
75,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm001234811> | Cmmm | Re-W | 0.02176 | null | null | 0.000206 | 4,131.548923 | 298.184082 |
[
[
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0,
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[
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[
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3.1669797277775302,
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[
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0,
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],
[
-1.6184478614176517e-8,
1.5808710... | [
[
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0,
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],
[
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4.747850748411233,
-1.6027439628159497
],
[
0,
0,
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]
] | [
75,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003198610> | C2/m | Re-W | 0.029104 | null | null | 0.000001 | 4,131.548923 | 300.098755 |
[
[
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0,
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[
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[
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0,
4.021628562513689
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[
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2.243746765,
1.3738986469272394e-16
],
[
0.5156868353486924,
0,
... | [
[
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0,
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],
[
-2.7477972938544787e-16,
4.48749353,
2.7477972938544787e-16
],
[
0,
0,
6.94291918
]
] | [
75,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003198611> | Cmmm | Re-W | 0.025083 | null | null | 0.000179 | 4,131.548923 | 288.742828 |
[
[
0,
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0
],
[
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[
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3.6728762127161874
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[
-2.5719420925995102,
-2.2487573272015227,
4.034153274700932
],
[
-6.169645283852526,
-4.509050971445... | [
[
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0,
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[
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-6.763153692430854,
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],
[
-3.0847905038307513,
0,
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]
] | [
75,
74,
74,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003268405> | I4/mmm | Re-W | 0.015403 | null | null | 0.000032 | 4,187.619068 | 309.012054 |
[
[
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],
[
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[
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],
[
1.5868908552238303,
3.1701110041768095,
0.003278942829846385... | [
[
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0,
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[
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6.348309627853312,
-0.0042193038046725
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[
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0,
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] | [
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75,
75,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74,
74
] | [
1,
1,
1
] | alex<agm003289284> | Amm2 | Re-W | 0.031824 | null | null | 0.000176 | 4,110.543248 | 295.531281 |
[
[
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[
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[
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],
[
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3.8946141967683663,
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],
[
-2.2672235... | [
[
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0,
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],
[
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4.26487989529232,
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],
[
0,
0,
12.14489616
]
] | [
55,
55,
55,
29,
29,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003350322> | Cmmm | Cs-Cu-F | 0.047161 | null | null | 0.009055 | 4,223.484041 | 37.726482 |
[
[
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0,
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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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2.267888395,
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],
[
2.1270024189950707,
2.267888395,
3.722602066... | [
[
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0,
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],
[
-2.777362263760178e-16,
4.53577679,
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],
[
0,
0,
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]
] | [
75,
75,
75,
75,
75,
74
] | [
1,
1,
1
] | alex<agm005429716> | Amm2 | Re-W | 0.092201 | null | null | 0.000104 | 3,464.89741 | 356.359985 |
[
[
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],
[
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[
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],
[
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0.5561562864370044,
3.888354555691713... | [
[
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0,
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[
-1.3893674783248957,
4.972401862776711,
-1.3527915849863508
],
[
0,
0,
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]
] | [
75,
75,
75,
75,
75,
74
] | [
1,
1,
1
] | alex<agm005465703> | Cm | Re-W | 0.081501 | null | null | -0.000106 | 3,464.89741 | 343.917664 |
[
[
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[
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[
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],
[
-0.7396222947410108,
-2.477232478476171,
-2.3341468924106... | [
[
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0,
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[
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],
[
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-3.99160343175454,
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]
] | [
75,
75,
74,
74
] | [
1,
1,
1
] | alex<agm003797654> | Imma | Re-W | 0.09437 | null | null | 0.000001 | 3,796.801758 | 302.273346 |
[
[
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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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81,
81,
81,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003485211> | C2/c | Br-Hg-Tl | 0.078334 | null | null | 0 | 6,049.73812 | 5.54525 |
[
[
-2.41860726,
-1.3963835526249833,
-4.050549992526535
],
[
-2.41860726,
1.3963835526249833,
-2.0272832554763927
],
[
0,
0,
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]
] | [
[
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],
[
-2.4186072599999995,
4.18915065787495,
2.96193963935355e-16
],
[
0,
0,
-5.84220862
]
] | [
81,
80,
35
] | [
1,
1,
1
] | alex<agm003159092> | P3m1 | Br-Hg-Tl | 0.079236 | null | null | -0.000004 | 5,159.363101 | 20.48596 |
[
[
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1.4022689814641938,
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],
[
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-1.3013270420732124,
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],
[
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-0.1009419002684135,
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]
] | [
[
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-3.9122568796875137,
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],
[
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0,
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],
[
-0.36113051412922076,
3.9122568796875137,
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]
] | [
81,
80,
35
] | [
1,
1,
1
] | alex<agm003159091> | I4mm | Br-Hg-Tl | 0.090977 | null | null | -0.000011 | 5,159.363101 | 19.366964 |
[
[
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10.119290659627833,
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],
[
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[
0,
0,
0
]
] | [
[
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],
[
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4.497462515390149,
-2.7541220749999997
],
[
-3.180186242764681,
4.497462515390149,
0
]
] | [
81,
80,
35
] | [
1,
1,
1
] | alex<agm003159093> | F-43m | Br-Hg-Tl | 0.090055 | null | null | -0 | 5,159.363101 | 23.092136 |
[
[
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-2.391708445253185,
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],
[
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[
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-2.355078596048641,
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],
[
2.3553381626435175,
-4.720852762472719,
10.207670518323594... | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
81,
81,
80,
80,
35,
35
] | [
1,
1,
1
] | alex<agm003609172> | Aem2 | Br-Hg-Tl | 0.036164 | null | null | -0 | 5,159.363101 | 16.050898 |
[
[
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[
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],
[
-1.306245615451473e-16,
2.13326098,
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],
[
0,
0,
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],
[
2.13326098,
0,
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]
] | [
[
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0,
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],
[
-2.612491230902946e-16,
4.26652196,
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],
[
0,
0,
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]
] | [
55,
29,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002147589> | Pm-3m | Cs-Cu-F | 0.067855 | null | null | 0.012895 | 3,859.764891 | 52.780846 |
[
[
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[
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2.38866892944703
],
[
1.0098806346197144,
0.6294184479513053,
2.912392727455983
],
[
2.081974882193937,
3.1050232268955735,
-0.6215941523873542
]
] | [
[
4.101834333584478,
0,
-1.4223229989237225
],
[
0.009885791395998414,
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0.02850961321264045
],
[
0,
0,
6.62579725
]
] | [
81,
81,
80,
35
] | [
1,
1,
1
] | alex<agm003817992> | Amm2 | Br-Hg-Tl | 0.096043 | null | null | -0 | 5,556.896042 | 24.797443 |
[
[
0,
0,
0
],
[
2.272027445,
2.3497918825376094,
2.7804530909639213
],
[
0,
0,
3.258606975
],
[
2.272027445,
2.3497918825376094,
-0.47815388403607884
]
] | [
[
4.54405489,
0,
2.782431138094189e-16
],
[
-2.8776651076121165e-16,
4.699583765075219,
-0.956307768072158
],
[
0,
0,
6.51721395
]
] | [
81,
81,
80,
35
] | [
1,
1,
1
] | alex<agm003172966> | P2/m | Br-Hg-Tl | 0.08133 | null | null | -0.000094 | 5,556.896042 | 27.887873 |
[
[
0,
0,
0
],
[
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],
[
0,
0,
3.2446007
],
[
2.29088442,
2.358202455,
2.84674468021336e-16
]
] | [
[
4.58176884,
0,
2.8055242721695404e-16
],
[
-2.88796508825718e-16,
4.71640491,
2.88796508825718e-16
],
[
0,
0,
6.4892014
]
] | [
81,
81,
80,
35
] | [
1,
1,
1
] | alex<agm003172965> | Pmmm | Br-Hg-Tl | 0.079221 | null | null | 0 | 5,556.896042 | 27.634989 |
[
[
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[
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[
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0,
0
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[
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-1.3195696103767016,
3.915132505
],
[
3.7998084586853706,
1.3195696103767014,
1... | [
[
0.8303372577448099,
-5.2782784415068065,
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],
[
5.343190364162098,
0,
-2.1063356889600593
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[
-0.8303372577448099,
5.2782784415068065,
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]
] | [
81,
81,
80,
35,
35
] | [
1,
1,
1
] | alex<agm002912745> | I4/mmm | Br-Hg-Tl | 0.091332 | null | null | -0.000007 | 5,696.423236 | 18.064226 |
[
[
7.370781077053812,
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[
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[
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[
2.7902236224706387,
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],
[
... | [
[
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0,
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],
[
-6.108904968593705e-16,
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-1.9655468728322656
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[
0,
0,
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] | [
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81,
81,
81,
81,
81,
80,
80,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003571282> | Cmc2_1 | Br-Hg-Tl | 0.049869 | null | null | 0 | 6,120.901573 | 9.121797 |
[
[
0,
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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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2.1699115818382793,
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]
] | [
[
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[
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0,
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[
-3.835236567177545,
-4.3398231636765585,
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]
] | [
81,
80,
80,
35
] | [
1,
1,
1
] | alex<agm003172972> | Fmmm | Br-Hg-Tl | 0.07266 | null | null | -0.00001 | 4,556.726557 | 27.700068 |
[
[
2.337370125,
0,
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],
[
0,
0,
0
],
[
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],
[
-1.4389200746973389e-16,
2.349934815,
3.079988155
]
] | [
[
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0,
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],
[
-2.8778401493946778e-16,
4.69986963,
2.8778401493946778e-16
],
[
0,
0,
6.15997631
]
] | [
81,
80,
80,
35
] | [
1,
1,
1
] | alex<agm003172974> | P4/mmm | Br-Hg-Tl | 0.076896 | null | null | 0 | 4,556.726557 | 17.85675 |
[
[
2.281766572019411,
2.3652390727350716,
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[
3.5284991783945485,
1.1625053540738708,
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],
[
1.0350339656442742,
3.567972791396272,
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],
[
0,
0,
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]
] | [
[
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],
[
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0,
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],
[
0,
0,
-6.41439397
]
] | [
81,
80,
80,
35
] | [
1,
1,
1
] | alex<agm003172976> | Cmmm | Br-Hg-Tl | 0.074917 | null | null | -0.000003 | 4,556.726557 | 25.900364 |
[
[
0,
0,
4.240175540672203
],
[
0,
0,
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[
2.193513625,
2.193513625,
1.4584151313327878
],
[
2.193513625,
2.193513625,
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]
] | [
[
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0,
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],
[
-2.6862794397423575e-16,
4.38702725,
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],
[
0,
0,
7.49601409
]
] | [
81,
80,
80,
35
] | [
1,
1,
1
] | alex<agm003172975> | P4mm | Br-Hg-Tl | 0.072641 | null | null | -0.000037 | 4,556.726557 | 22.589365 |
[
[
1.8593558209014347,
1.2961258854360607,
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[
3.6539769830804247,
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0.11791322353588063
],
[
0.03817816043300086,
-0.05499403037840721,
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],
[
1.4450270530611224,
1.0783834247917312,
0.0595908223677... | [
[
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5.170152233175395,
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],
[
3.58924232435798,
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],
[
0,
0,
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]
] | [
55,
55,
29,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003469320> | I4mm | Cs-Cu-F | 0.053173 | null | null | 0.000022 | 4,318.786643 | 16.974636 |
[
[
-3.3435869432874195,
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[
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[
-1.713502698527603,
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],
[
-5.181431969634106,
-3.2180583786813703,
-7.937534417896241... | [
[
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],
[
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0,
-1.5840600211937685
],
[
0,
0,
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]
] | [
81,
80,
80,
35
] | [
1,
1,
1
] | alex<agm003172969> | R3m | Br-Hg-Tl | 0.083014 | null | null | 0 | 4,556.726557 | 22.21736 |
[
[
-4.149512831744274,
-2.168077747431395,
-4.881643267946297
],
[
-3.415478161104049,
1.0845874841089074,
-2.845348847394756
],
[
-0.976014369397553,
-1.0845874841089072,
-2.793511418101861
],
[
-2.195746265250801,
2.6392166446579187e-34,
0.701682637251690... | [
[
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0,
1.4033652745033816
],
[
-0.4839593975146563,
4.33615549486279,
-1.5144339951006431
],
[
0.4839593975146563,
-4.33615549486279,
-5.527791544899356
]
] | [
81,
80,
80,
35
] | [
1,
1,
1
] | alex<agm003172970> | C2/m | Br-Hg-Tl | 0.077951 | null | null | -0.000008 | 4,556.726557 | 18.766235 |
[
[
4.103296112417393,
6.138107005043547,
8.385909731976163
],
[
1.0425103832483216,
2.2485938390561366,
3.0664021933198677
],
[
0.014943690325081012,
1.6584640534961046,
7.561733277549849
],
[
0.0606251831751462,
6.728236790603579,
3.8285363741458003
],
... | [
[
5.070237622165487,
0,
0.06204227360038072
],
[
0.07556887350022722,
8.386700844099684,
2.60730355169565
],
[
0,
0,
8.7829661
]
] | [
81,
81,
80,
80,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003705121> | C2/m | Br-Hg-Tl | 0.006847 | null | null | -0.000217 | 5,590.841376 | 7.677298 |
[
[
2.80175222,
2.80175222,
2.8017522200000005
],
[
0,
0,
0
],
[
-1.7155784441134954e-16,
2.80175222,
1.7155784441134954e-16
],
[
0,
0,
2.80175222
],
[
2.80175222,
0,
1.7155784441134954e-16
]
] | [
[
5.60350444,
0,
3.431156888226991e-16
],
[
-3.431156888226991e-16,
5.60350444,
3.431156888226991e-16
],
[
0,
0,
5.60350444
]
] | [
81,
80,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002424588> | Pm-3m | Br-Hg-Tl | 0.096531 | null | null | 0.00007 | 5,590.841376 | 15.071795 |
[
[
-6.661296094795459,
-4.509305197526318,
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[
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[
-10.88740273546333,
-5.959251456491023,
0.12472750051413414
],
[
-8.448756778749974,
-2.9814501391615384,
2.785601167227547... | [
[
-6.04796476131954,
0,
-2.668654477595408
],
[
-3.023982380182372,
-7.490755336687857,
-1.334327239277841
],
[
-6.04796476131954,
0,
5.518916232404591
]
] | [
81,
81,
81,
81,
80,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm003659182> | I4/m | Br-Hg-Tl | 0.07527 | null | null | 0 | 6,131.643562 | 16.467867 |
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