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-1205361 | R-3c | I-Rh-Te | 0 | 1.0601 | null | null | 5,124.889094 | 9.01517 |
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] | alex<agm002154877> | I4/mmm | In-Pt-Tb | 0.05522 | null | null | 0.000282 | 4,176.943052 | 56.629047 |
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] | [
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] | alex<agm002779094> | R-3m | I-Rh-Te | 0.058378 | null | null | -0.000014 | 5,531.567642 | 20.44171 |
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] | alex<agm002180878> | Pmma | I-Rh-Te | 0.094451 | null | null | -0.000046 | 5,531.567642 | 23.363935 |
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] | alex<agm002180893> | P2_1/c | I-Rh-Te | 0.092349 | null | null | -0.000036 | 5,757.04549 | 14.35884 |
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] | alex<agm002941700> | I4/mmm | I-Rh-Te | 0.03042 | null | null | -0.000089 | 5,963.628506 | 33.00721 |
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] | mp-1206019 | C2/m | Ce-I-Si | 0 | 0 | null | 0.013314 | 3,933.727344 | 11.876577 |
[
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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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65,
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49,
49,
78,
78,
78,
78
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1,
1,
1
] | alex<agm003398841> | P2_1/m | In-Pt-Tb | 0.065561 | null | null | -0.000058 | 5,781.815447 | 102.104828 |
[
[
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[
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[
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[
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58,
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58,
14,
14,
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53,
53,
53
] | [
1,
1,
1
] | alex<agm003433214> | C2/m | Ce-I-Si | 0.086944 | null | null | 0.01652 | 3,630.437391 | 29.17948 |
[
[
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[
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] | [
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58,
14,
14,
53
] | [
1,
1,
1
] | alex<agm003404400> | Cmmm | Ce-I-Si | 0.069443 | null | null | 0.014345 | 3,311.044512 | 31.584606 |
[
[
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[
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[
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[
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-1... | [
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[
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] | [
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58,
14,
53,
53
] | [
1,
1,
1
] | alex<agm002317243> | P-3m1 | Ce-I-Si | 0.0005 | null | null | 0.01033 | 3,762.654559 | 25.472128 |
[
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[
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[
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-2.88794573... | [
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[
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] | [
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58,
14,
53,
53
] | [
1,
1,
1
] | alex<agm002241858> | R-3m | Ce-I-Si | 0.000503 | null | null | 0.010347 | 3,762.654559 | 28.158661 |
[
[
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[
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[
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] | [
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[
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] | [
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58,
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53
] | [
1,
1,
1
] | alex<agm003613646> | R-3m | Ce-I-Si | 0.040891 | null | null | 0.013402 | 3,460.17954 | 46.715717 |
[
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[
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[
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0.14585837751352168... | [
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[
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24,
24,
24,
24,
5,
5,
5,
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15,
15
] | [
1,
1,
1
] | mp-1189261 | I4/mcm | B-Cr-P | 0 | 0 | null | 0.001977 | 4,053.827466 | 262.185364 |
[
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[
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5.8607743... | [
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[
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] | [
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16,
16,
16,
16
] | [
1,
1,
1
] | mp-1189832 | P-62m | Eu-S-Zr | 0 | 0 | null | null | 2,433.785057 | 54.464622 |
[
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[
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[
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] | [
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16,
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16,
16,
16,
16
] | [
1,
1,
1
] | mp-1189927 | Pnma | Eu-S-Zr | 0 | 0.1453 | null | null | 2,370.37742 | 42.713665 |
[
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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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30,
30,
14,
14
] | [
1,
1,
1
] | mp-1206420 | I4/mmm | Nd-Si-Zn | 0.044576 | 0 | null | -0.000038 | 2,269.942729 | 81.1241 |
[
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[
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[
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[
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[
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[
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2.351817235,
... | [
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[
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[
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] | [
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65,
49,
49,
49,
49,
49,
49,
49,
49,
78
] | [
1,
1,
1
] | alex<agm003534202> | P4/mmm | In-Pt-Tb | 0.01558 | null | null | 0 | 3,211.846303 | 52.556435 |
[
[
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[
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[
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[
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[
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[
2.0... | [
[
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[
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[
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] | [
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60,
60,
60,
30,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003553265> | Pmm2 | Nd-Si-Zn | 0.018637 | null | null | 0.000295 | 2,748.475538 | 75.869171 |
[
[
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[
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[
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[
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[
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[
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... | [
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[
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[
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] | [
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60,
60,
60,
30,
30,
30,
30,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002242805> | P6_3/mmc | Nd-Si-Zn | 0.002517 | null | null | 0.000001 | 2,521.753286 | 86.583763 |
[
[
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[
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[
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[
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[
1.056... | [
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[
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[
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] | [
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60,
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60,
30,
30,
30,
30,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002319829> | Pnma | Nd-Si-Zn | 0.093894 | null | null | 0.000001 | 2,521.753286 | 81.409874 |
[
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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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60,
30,
30,
14,
14
] | [
1,
1,
1
] | alex<agm002242806> | P6_3/mmc | Nd-Si-Zn | 0 | null | null | 0.000001 | 2,521.753286 | 81.908348 |
[
[
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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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30,
14
] | [
1,
1,
1
] | alex<agm001261259> | P-6m2 | Nd-Si-Zn | 0.005134 | null | null | -0 | 2,521.753286 | 80.331261 |
[
[
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... | [
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[
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] | [
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60,
30,
30,
14,
14
] | [
1,
1,
1
] | alex<agm002242804> | I4_1md | Nd-Si-Zn | 0.010834 | null | null | -0 | 2,521.753286 | 78.829315 |
[
[
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[
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[
1.02880... | [
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] | [
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60,
60,
60,
30,
30,
14,
14
] | [
1,
1,
1
] | alex<agm003623791> | P2_1/m | Nd-Si-Zn | 0.026846 | null | null | 0.00051 | 2,740.109718 | 69.264549 |
[
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[
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[
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[
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[
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] | [
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30,
30,
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14
] | [
1,
1,
1
] | alex<agm003402919> | C2/m | Nd-Si-Zn | 0.052086 | null | null | 0.000189 | 2,620.928684 | 79.733261 |
[
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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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60,
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30,
30,
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14
] | [
1,
1,
1
] | alex<agm002316337> | P4/mbm | Nd-Si-Zn | 0.082495 | null | null | -0 | 2,620.928684 | 72.839714 |
[
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[
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[
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] | [
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60,
60,
30,
30,
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14
] | [
1,
1,
1
] | alex<agm003713934> | P-1 | Nd-Si-Zn | 0.088315 | null | null | 0.000003 | 2,838.759037 | 64.834877 |
[
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],
[
3.9128815686728506e-10,
3.3933102238938... | [
[
4.15191578,
0,
2.542315185153193e-16
],
[
-2.0759578893931883,
5.262363903089786,
-1.8939569761848696
],
[
0,
0,
8.59752393
]
] | [
60,
60,
60,
30,
30,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003338142> | C2/m | Nd-Si-Zn | 0.077191 | null | null | 0 | 2,518.689246 | 84.478912 |
[
[
4.08940823,
-2.190692754749986,
3.794391155
],
[
4.08940823,
2.190692754749985,
3.7943911550000005
],
[
2.044704115,
1.948577961075133,
6.4637702996363
],
[
2.044704114999999,
4.623500303174822,
2.669379144636301
],
[
4.08940823,
5.3108276356... | [
[
4.08940823,
0,
2.5040403496381717e-16
],
[
-4.0242373050298004e-16,
6.572078264249956,
3.7943911550000013
],
[
4.0242373050298004e-16,
-6.572078264249956,
3.7943911549999987
]
] | [
60,
60,
30,
30,
30,
30,
30,
30,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002241086> | P-62m | Nd-Si-Zn | 0 | null | null | -0.000035 | 2,253.308799 | 76.823341 |
[
[
1.900397,
1.412750306044,
5.486330806044001
],
[
1.9003969999999994,
6.734410693956001,
2.660830193956001
],
[
1.9003969999999997,
2.660830193956,
1.4127503060440003
],
[
1.9003969999999994,
5.486330806044,
6.734410693956001
],
[
0,
0,
0
... | [
[
3.800794,
0,
2.327315103159232e-16
],
[
-4.988697320394075e-16,
8.147161,
4.988697320394075e-16
],
[
0,
0,
8.147161
]
] | [
62,
62,
62,
62,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | mp-1205925 | P4/mbm | Au-In-Sm | 0 | 0 | null | -0.000014 | 1,921.997048 | 68.752541 |
[
[
2.0627750000000002,
-4.003076551625524,
2.311177324667675
],
[
2.062775,
5.194018840596073e-17,
3.21250330066465
],
[
2.0627749999999994,
-2.7821094681169454,
6.228606299667675
],
[
4.12555,
-1.7327125983035747,
1.0003820850588252
],
[
-2.2632125... | [
[
4.12555,
0,
2.5261708011111814e-16
],
[
-4.1547281703484926e-16,
6.785186019742469,
3.9174289750000013
],
[
4.1547281703484926e-16,
-6.785186019742469,
3.9174289749999986
]
] | [
62,
62,
62,
49,
49,
49,
79,
79,
79
] | [
1,
1,
1
] | mp-621351 | P-62m | Au-In-Sm | 0 | 0 | null | 0.000028 | 1,931.686812 | 70.095078 |
[
[
0,
0,
-3.66616089
],
[
0,
0,
0
],
[
-2.4087756750000002,
-1.390707284378673,
-5.673452021221119
],
[
-2.4087756750000002,
-1.390707284378673,
-1.6588697587788814
],
[
-2.408775675,
1.390707284378673,
-1.9656498493074495
],
[
-2.40... | [
[
-2.4087756750000002,
-4.172121853136018,
-5.89979884050551e-16
],
[
-2.4087756749999993,
4.172121853136018,
2.949899420252755e-16
],
[
0,
0,
-7.33232178
]
] | [
62,
62,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002281568> | P-6m2 | Au-In-Sm | 0.096566 | null | null | -0.000028 | 1,931.686812 | 54.00053 |
[
[
3.5342465775,
7.384344185578143,
5.825175175749975
],
[
1.1780821925,
0.072074714421857,
2.4761408742500266
],
[
3.5342465775,
3.656134735578143,
6.626798899250027
],
[
1.1780821924999998,
3.8002841644218575,
1.6745171507499739
],
[
3.5342465775,... | [
[
4.71232877,
0,
2.885469172355242e-16
],
[
-4.565739769493414e-16,
7.4564189,
4.565739769493414e-16
],
[
0,
0,
8.30131605
]
] | [
62,
62,
62,
62,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002281570> | Pnma | Au-In-Sm | 0.076302 | null | null | 0 | 1,931.686812 | 64.390022 |
[
[
-2.5127869177149706e-16,
3.4612706299258336,
2.220446049250313e-16
],
[
0,
0,
0
],
[
-0.8169043132810621,
6.344902680350088,
1.4149198320472758
],
[
1.6338086755118837,
6.344902680350087,
2.8261156463602147e-8
],
[
-0.8169043132810623,
6.3449... | [
[
1.6316586226282601,
4.6150275065677775,
2.8261156350000003
],
[
1.6316586226282601,
4.6150275065677775,
-2.8261156349999994
],
[
-3.26331724525652,
4.6150275065677775,
0
]
] | [
62,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm001177070> | F-43m | Au-In-Sm | 0.096412 | null | null | 0 | 1,408.884992 | 89.54924 |
[
[
2.227858603736021,
1.22640685,
1.8445570883337945
],
[
1.4677538332535964,
3.67922055,
8.37437827858961
],
[
0.8686201101973573,
1.22640685,
4.955976461096279
],
[
2.8269923267922596,
3.67922055,
5.262958905827125
],
[
3.5704806259426216,
1.2... | [
[
3.695612436989618,
0,
-0.6477196530765957
],
[
-3.003830446609776e-16,
4.9056274,
3.003830446609776e-16
],
[
0,
0,
10.86665502
]
] | [
62,
62,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003633568> | Cmcm | Au-In-Sm | 0.086081 | null | null | 0.000064 | 1,945.281426 | 53.012596 |
[
[
4.307823425531506,
3.368617339892454,
7.204562197948592
],
[
1.2575807728454618,
1.427796323343935,
2.7980412776874255
],
[
0,
0,
0
],
[
2.46932395186778,
1.308938602705559,
5.697986065037228
],
[
3.0960802465091883,
3.4874750605308296,
4... | [
[
4.185495019285977,
0,
1.8826929550708147
],
[
1.3799091790909914,
4.796413663236389,
2.526087780565202
],
[
0,
0,
5.59382274
]
] | [
65,
65,
49,
78,
78
] | [
1,
1,
1
] | alex<agm002374619> | Immm | In-Pt-Tb | 0.089342 | null | null | -0.000058 | 5,791.552528 | 103.026344 |
[
[
2.352111304648649,
0.9060675472790498,
1.8500291250000003
],
[
-1.789243081241549e-9,
4.614113101964295,
5.550087375
],
[
2.296688837104174e-8,
1.4292386385792137,
4.0442154680655
],
[
2.3521112798925174,
4.090942010664132,
3.3559010319345006
],
[
... | [
[
4.70422261,
0,
2.8805055809065543e-16
],
[
-2.3521113071405946,
5.520180649243345,
3.6741864412304765e-16
],
[
0,
0,
7.4001165
]
] | [
62,
62,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002217022> | Cmcm | Au-In-Sm | 0.056336 | null | null | 0.000002 | 1,945.281426 | 68.57991 |
[
[
0,
0,
2.314837985
],
[
-1.3971592912533952e-16,
2.28173428,
1.3971592912533952e-16
],
[
2.28173428,
0,
1.3971592912533952e-16
],
[
2.28173428,
2.28173428,
2.3148379850000005
]
] | [
[
4.56346856,
0,
2.7943185825067905e-16
],
[
-2.7943185825067905e-16,
4.56346856,
2.7943185825067905e-16
],
[
0,
0,
4.62967597
]
] | [
62,
49,
49,
79
] | [
1,
1,
1
] | alex<agm001209241> | P4/mmm | Au-In-Sm | 0.091242 | null | null | 0.000004 | 1,945.281426 | 55.846821 |
[
[
3.6844364572377346,
1.4642405025783705,
1.8832488275000006
],
[
-1.1608462967739497,
4.665605838868114,
5.6497464825
],
[
-1.2050414274491594,
4.867112400247411,
1.8832488275000006
],
[
3.7286315879129446,
1.2627339411990735,
5.6497464825
],
[
1.... | [
[
4.91451927,
0,
3.009275146676744e-16
],
[
-2.390929109536215,
6.129846341446484,
4.0288626770463866e-16
],
[
0,
0,
7.53299531
]
] | [
62,
62,
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003723246> | P2_1/m | Au-In-Sm | 0.086545 | null | null | -0.000092 | 1,502.961351 | 76.203003 |
[
[
0.5525501981478734,
5.7520653225,
1.9811619961845663
],
[
3.8492651618590235,
1.9173551075,
5.752558474690676
],
[
1.3999584191842571,
7.323941109707274,
5.336499155658232
],
[
2.200907680003448,
3.834710215,
-0.5572053045623787
],
[
3.0018569408... | [
[
4.401815360006897,
0,
-1.1144106091247579
],
[
-4.696165590457409e-16,
7.66942043,
4.696165590457409e-16
],
[
0,
0,
8.84813108
]
] | [
62,
62,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002281886> | P2_1/m | Au-In-Sm | 0.08381 | null | null | 0 | 1,960.859627 | 45.811703 |
[
[
1.8263791699999998,
1.82637917,
1.8320576701624958
],
[
1.8263791699999998,
1.82637917,
6.075567618527139
],
[
1.8263791699999998,
1.82637917,
10.28930382
],
[
1.8263791699999998,
1.82637917,
14.503040021472861
],
[
1.8263791699999998,
1.8263... | [
[
3.65275834,
0,
2.2366694045699e-16
],
[
-2.2366694045699e-16,
3.65275834,
2.2366694045699e-16
],
[
0,
0,
20.57860764
]
] | [
62,
62,
62,
62,
62,
49,
49,
49,
49,
79
] | [
1,
1,
1
] | alex<agm003646146> | P4/mmm | Au-In-Sm | 0.038784 | null | null | 0.000004 | 2,447.440464 | 50.749313 |
[
[
-2.385116755,
-1.3770478005479367,
-2.3282758750000005
],
[
-2.3851167549999994,
1.377047800547936,
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],
[
0,
0,
0
],
[
0,
0,
-4.65655175
],
[
-2.385116755,
-1.3770478005479367,
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],
[
-2.38511675499999... | [
[
-2.3851167550000003,
-4.13114340164381,
-5.841851199206944e-16
],
[
-2.3851167549999994,
4.13114340164381,
2.920925599603472e-16
],
[
0,
0,
-9.3131035
]
] | [
62,
62,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002217351> | P6_3/mmc | Au-In-Sm | 0.037789 | null | null | 0.000122 | 1,653.26464 | 92.139114 |
[
[
0,
0,
0
],
[
2.43847176,
2.43847176,
2.986266635695213e-16
],
[
2.43847176,
0,
5.297484470217984
],
[
-1.4931333178476064e-16,
2.43847176,
2.181390339782016
],
[
2.43847176,
0,
2.181390339782016
],
[
-1.4931333178476064e-16,
2... | [
[
4.87694352,
0,
2.986266635695213e-16
],
[
-2.986266635695213e-16,
4.87694352,
2.986266635695213e-16
],
[
0,
0,
7.47887481
]
] | [
62,
49,
49,
49,
49,
49,
79
] | [
1,
1,
1
] | alex<agm002217161> | P4/mmm | Au-In-Sm | 0.05745 | null | null | -0 | 1,965.736921 | 43.613819 |
[
[
-2.1493882412121468,
3.4462860672694853,
-1.5200632785039316
],
[
-1.3478722589718055,
1.0056060102671605,
-6.120787062225403
],
[
-2.1135737318376737,
-1.0056060102671607,
-1.3574269561780807
],
[
-1.0268668034242276,
3.4356736428796575,
-4.663077597341... | [
[
-3.4614459908094792,
0,
0.762252791596516
],
[
-0.837330491614814,
6.892572134538971,
-3.8023793486043798
],
[
0.837330491614814,
-6.892572134538971,
-4.43808746139562
]
] | [
62,
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003502109> | Immm | Au-In-Sm | 0.094392 | null | null | -0.000265 | 1,349.20835 | 81.177963 |
[
[
1.8128199849999995,
5.979965738331223,
5.188679345073333
],
[
1.812819985,
1.4082017033909944,
8.730352527270153
],
[
1.8128199849999997,
1.9174495487345644,
4.32910247280385
],
[
1.8128199849999995,
6.489213583674793,
0.7874292906070284
],
[
-2.... | [
[
3.62563997,
0,
2.2200641920606027e-16
],
[
-4.835772176421246e-16,
7.897415287065788,
-0.6437373221228178
],
[
0,
0,
10.16151914
]
] | [
62,
62,
62,
62,
49,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003367707> | P2/m | Au-In-Sm | 0.09248 | null | null | -0 | 2,170.536571 | 55.645458 |
[
[
1.8698243849999998,
5.201533899657489,
6.456287960342511
],
[
1.8698243849999996,
6.456287960342511,
2.5703473403425106
],
[
1.8698243849999998,
2.57034734034251,
1.3155932796574898
],
[
1.869824385,
1.3155932796574894,
5.201533899657489
],
[
-2.... | [
[
3.73964877,
0,
2.2898744480579183e-16
],
[
-4.758904741959682e-16,
7.77188124,
4.758904741959682e-16
],
[
0,
0,
7.77188124
]
] | [
65,
65,
65,
65,
49,
49,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002155095> | P4/mbm | In-Pt-Tb | 0.025369 | null | null | -0.000049 | 5,791.552528 | 97.904091 |
[
[
0,
0,
5.927974929740527
],
[
0,
0,
1.7771138502594723
],
[
1.8660485299999998,
1.86604853,
3.8525443900000003
],
[
1.8660485299999998,
1.86604853,
2.2852503593181236e-16
]
] | [
[
3.73209706,
0,
2.2852503593181236e-16
],
[
-2.2852503593181236e-16,
3.73209706,
2.2852503593181236e-16
],
[
0,
0,
7.70508878
]
] | [
62,
62,
49,
79
] | [
1,
1,
1
] | alex<agm001140809> | P4/mmm | Au-In-Sm | 0.067266 | null | null | -0.000002 | 2,218.48887 | 51.191235 |
[
[
-4.2556812240627585e-16,
6.950054868106837,
0.2299623053343569
],
[
-1.40811300576133e-17,
0.2299623053343565,
6.950054868106837
],
[
-2.363984486782941e-16,
3.8606796480892926,
6.314576061910707
],
[
2.574387655,
1.2269482069107076,
1.2269482069107078
... | [
[
5.14877531,
0,
3.1527156014602107e-16
],
[
-6.230547167878664e-16,
10.17525571,
6.230547167878664e-16
],
[
0,
0,
10.17525571
]
] | [
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
62,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003490446> | P4_2/mnm | Au-In-Sm | 0.098419 | null | null | 0.001037 | 2,598.609149 | 42.723351 |
[
[
0,
0,
0
],
[
0,
0,
7.69283161988456
],
[
0,
0,
3.59754873011544
],
[
1.8531119549999997,
1.853111955,
5.645190175
],
[
1.8531119549999997,
1.853111955,
9.480123216511116
],
[
1.8531119549999997,
1.853111955,
1.810257133488... | [
[
3.70622391,
0,
2.269407624152444e-16
],
[
-2.269407624152444e-16,
3.70622391,
2.269407624152444e-16
],
[
0,
0,
11.29038035
]
] | [
62,
62,
62,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003438489> | P4/mmm | Au-In-Sm | 0.065233 | null | null | 0.000091 | 2,106.53422 | 53.701237 |
[
[
4.532133946892928,
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3.2539746150000006
],
[
0.9414106431070732,
1.8786831199064586,
3.2539746150000006
],
[
0,
0,
0
],
[
1.7563906165020318,
-1.0572682465650598,
4.6767069097200595
],
[
1.756390616502032,
-1.05726824656506... | [
[
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0,
3.351579431066906e-16
],
[
-3.4510849041084125e-16,
5.636049359719378,
3.253974615000001
],
[
3.4510849041084125e-16,
-5.636049359719378,
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]
] | [
62,
62,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003490447> | P-3m1 | Au-In-Sm | 0.077216 | null | null | -0.000009 | 1,467.233781 | 77.436211 |
[
[
0,
0,
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[
0,
0,
0
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[
-2.518980985,
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-2.368771
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[
-2.5189809850000002,
-1.454334349773299,
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],
[
-2.518980985,
1.454334349773299,
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],
[
-2.5189809850000002,
-1.4543343... | [
[
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],
[
-2.5189809849999993,
4.363003049319896,
3.0848620003932965e-16
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[
0,
0,
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]
] | [
56,
56,
47,
47,
83,
83
] | [
1,
1,
1
] | mp-1205318 | P6_3/mmc | Ag-Ba-Bi | 0 | 0 | null | -0 | 3,788.732772 | 31.060366 |
[
[
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2.555655825,
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[
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0,
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[
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0
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[
2.555655825,
2.555655825,
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[
-1.5648878629042693e-16,
2.555655825,
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],
[
2... | [
[
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0,
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],
[
-3.1297757258085386e-16,
5.11131165,
3.1297757258085386e-16
],
[
0,
0,
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]
] | [
56,
56,
47,
47,
83,
83
] | [
1,
1,
1
] | alex<agm003031520> | P4/nmm | Ag-Ba-Bi | 0.058967 | null | null | 0.00004 | 3,788.732772 | 37.576782 |
[
[
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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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4.7438591738209475,
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]
] | [
56,
56,
47,
47,
83,
83
] | [
1,
1,
1
] | alex<agm003031529> | I4_1md | Ag-Ba-Bi | 0.044879 | null | null | 0 | 3,788.732772 | 30.345257 |
[
[
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[
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[
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0
]
] | [
[
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0,
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[
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2.492065370000001
],
[
2.643022824705824e-16,
-4.316383836622934,
2.4920653699999993
]
] | [
56,
47,
83
] | [
1,
1,
1
] | alex<agm001266794> | P-6m2 | Ag-Ba-Bi | 0.031018 | null | null | 0 | 3,788.732772 | 30.915445 |
[
[
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-3.558760792445913,
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[
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[
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],
[
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-1.4450601834474117,
-9.196632544500137
... | [
[
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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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65,
65,
65,
65,
65,
65,
65,
49,
49,
78
] | [
1,
1,
1
] | alex<agm003527098> | C2/m | In-Pt-Tb | 0.06383 | null | null | 0.000909 | 3,641.178033 | 59.646904 |
[
[
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2.56943197,
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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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0,
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[
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2.... | [
[
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0,
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[
-3.1466466376873783e-16,
5.13886394,
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],
[
0,
0,
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]
] | [
56,
56,
47,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003412868> | Pmm2 | Ag-Ba-Bi | 0.073409 | null | null | 0 | 4,501.764878 | 31.847378 |
[
[
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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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47,
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47,
47,
47,
83,
83,
83,
83,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003346321> | Ibam | Ag-Ba-Bi | 0.062952 | null | null | -0.000003 | 4,475.620119 | 35.179653 |
[
[
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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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]
] | [
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56,
47,
47,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003719577> | Pmn2_1 | Ag-Ba-Bi | 0.059275 | null | null | -0 | 4,848.455792 | 39.033489 |
[
[
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[
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[
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0,
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[
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2.365122115,
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],
[
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0,
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],
[
2.365122115,
2.... | [
[
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0,
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[
-2.896439227727368e-16,
4.73024423,
2.896439227727368e-16
],
[
0,
0,
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]
] | [
56,
47,
47,
47,
47,
47,
47,
83,
83
] | [
1,
1,
1
] | alex<agm003483887> | P4/mmm | Ag-Ba-Bi | 0.055767 | null | null | -0 | 3,101.637493 | 51.54884 |
[
[
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[
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[
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],
[
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],
[
1.258... | [
[
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0,
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[
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[
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0,
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]
] | [
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56,
47,
47,
47,
47,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm002194604> | P4/nmm | Ag-Ba-Bi | 0 | null | null | 0 | 4,053.890734 | 37.87175 |
[
[
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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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1.7253764820992863,
4.1866... | [
[
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],
[
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0,
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[
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4.589436369683703,
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]
] | [
56,
47,
47,
83,
83
] | [
1,
1,
1
] | alex<agm002906952> | I4/mmm | Ag-Ba-Bi | 0.046494 | null | null | -0.000066 | 4,053.890734 | 37.154823 |
[
[
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[
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[
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],
[
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2.442928019620873,
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],
... | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
56,
56,
56,
56,
56,
56,
56,
56,
47,
47,
83,
83
] | [
1,
1,
1
] | alex<agm003755159> | C2/c | Ag-Ba-Bi | 0.07902 | null | null | -0.000001 | 3,080.628007 | 15.974032 |
[
[
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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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2.43270273,
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],
[
2.43270273... | [
[
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0,
2.979201611571528e-16
],
[
-2.979201611571528e-16,
4.86540546,
2.979201611571528e-16
],
[
0,
0,
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]
] | [
56,
56,
47,
47,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm002247830> | P4/nmm | Ag-Ba-Bi | 0.069603 | null | null | 0 | 4,485.569579 | 35.563129 |
[
[
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[
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[
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],
[
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3.853283058154045,
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],
[
... | [
[
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0,
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],
[
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],
[
0,
0,
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]
] | [
65,
65,
49,
49,
49,
49,
78,
78
] | [
1,
1,
1
] | alex<agm002217034> | Cmcm | In-Pt-Tb | 0.017142 | null | null | -0.000075 | 4,672.70918 | 84.627441 |
[
[
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5.362114617069039,
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[
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[
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1.7792034592236277
],
[
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10.443349999223628
... | [
[
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0,
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[
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[
0,
0,
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]
] | [
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56,
56,
56,
56,
56,
47,
47,
47,
47,
83,
83,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003331057> | Cmcm | Ag-Ba-Bi | 0.05553 | null | null | 0.000113 | 3,994.102029 | 27.723495 |
[
[
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[
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0,
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],
[
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[
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],
[
-1.183011392913686e-9,
3.77550005416... | [
[
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0,
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[
-2.551073126983637,
6.330642846485567,
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],
[
0,
0,
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]
] | [
56,
56,
56,
47,
47,
83,
83,
83,
83
] | [
1,
1,
1
] | alex<agm003339275> | C2/m | Ag-Ba-Bi | 0.058526 | null | null | -0.000003 | 4,280.506915 | 31.605751 |
[
[
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],
[
0,
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0
],
[
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],
[
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3.4394986991291367,
2.7260252025000002
],
[
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5.307830224671615,
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],
[
2.1... | [
[
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0,
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],
[
-2.139120552834761,
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],
[
0,
0,
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]
] | [
70,
70,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1206321 | Cmcm | Br-Tl-Yb | 0 | 3.709 | null | null | 5,702.036895 | 17.279415 |
[
[
2.165658045,
0,
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[
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0,
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],
[
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[
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3.568974248672843,
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[
2.1212483852099296e-8,
6.1574321319126435,
... | [
[
4.33131609,
0,
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],
[
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],
[
0,
0,
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]
] | [
70,
70,
81,
81,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | alex<agm002258002> | C2/m | Br-Tl-Yb | 0.024312 | null | null | 0.000026 | 5,702.036895 | 12.918469 |
[
[
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4.902584909475341,
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],
[
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[
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[
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],
[
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3.0903977029435903,
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],
[
2.2594680008821837,
... | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
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59,
59,
59,
30,
30,
30,
30,
30,
30,
30,
30,
30,
30,
50,
50
] | [
1,
1,
1
] | mp-1189436 | Cmcm | Pr-Sn-Zn | 0 | 0 | null | 0.000014 | 2,315.857217 | 58.633545 |
[
[
0,
0,
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[
0,
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[
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[
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[
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],
[
-2.300782145,
-1.3283571907624352,
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],
[
-2.300782... | [
[
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],
[
-2.3007821449999994,
3.985071572287304,
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],
[
0,
0,
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]
] | [
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59,
59,
59,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-22293 | P6_3/mmc | Pr-Sn-Zn | 0 | 0 | null | 0.000001 | 2,310.662264 | 56.405247 |
[
[
0,
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0
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[
0,
0,
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[
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[
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[
-2.26711741,
1.3089208469479874,
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],
[
-2.2671174100000004,... | [
[
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],
[
-2.2671174099999996,
3.9267625408439617,
2.7764180794477376e-16
],
[
0,
0,
-8.64090104
]
] | [
59,
59,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm002360313> | P6_3/mmc | Pr-Sn-Zn | 0.046699 | null | null | 0.000001 | 2,310.662264 | 54.713959 |
[
[
1.4133191918543149,
0,
4.52328807
],
[
3.7374681925781763,
1.3057607924183612,
2.2616440350000007
],
[
3.5522639955675093,
-1.3057607924183623,
2.261644035
]
] | [
[
4.35152569,
0,
2.6645410038329886e-16
],
[
-2.398643662330887e-16,
3.9172823772550847,
2.261644035000001
],
[
2.398643662330887e-16,
-3.9172823772550847,
2.2616440349999993
]
] | [
59,
30,
50
] | [
1,
1,
1
] | alex<agm001263839> | P3m1 | Pr-Sn-Zn | 0.050966 | null | null | 0.000003 | 2,310.662264 | 55.976715 |
[
[
-4.204925424901899,
5.250818655134271,
0.8139485870912594
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[
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2.6397121110746715
],
[
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2.1299391657617526,
3.0228074507086276
],
[
-2.6197208064180435,
-2.129939165761754,
0.43085324745730347
... | [
[
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[
0,
0,
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[
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] | [
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59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
59,
30,
30,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003502374> | Immm | Pr-Sn-Zn | 0.064824 | null | null | 0.000687 | 2,794.014076 | 43.98962 |
[
[
-1.19739772833,
-0.6913179007783721,
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[
-2.3775581600000004,
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[
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[
-3.55771859167,
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[
-2.3775581599999995,... | [
[
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],
[
-2.3775581599999995,
4.118051531069974,
2.9116689904306707e-16
],
[
0,
0,
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]
] | [
28,
28,
28,
28,
28,
28,
42,
42,
42,
42,
15,
15
] | [
1,
1,
1
] | mp-1220086 | P6_3/mmc | Mo-Ni-P | 0.022888 | 0 | null | 0.007895 | 3,607.239852 | 240.554871 |
[
[
2.32135122,
2.3251511,
2.3251511000000002
],
[
2.32135122,
0,
1.4214176706349016e-16
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[
-1.4237444260744736e-16,
2.3251511,
1.4237444260744736e-16
],
[
0,
0,
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]
] | [
[
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0,
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[
-2.8474888521489473e-16,
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],
[
0,
0,
4.6503022
]
] | [
59,
30,
50,
50
] | [
1,
1,
1
] | alex<agm001233096> | P4/mmm | Pr-Sn-Zn | 0.050137 | null | null | 0.000007 | 2,120.543379 | 59.152615 |
[
[
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3.208700153660758,
3.9382012468249887
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[
1.5737922374999997,
3.1136824563392422,
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[
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9.049788533175011
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[
1.5737922374999995,
6.274873761339242,
3.9382012468249887
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[
3.1475... | [
[
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0,
3.8546792523546523e-16
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[
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6.32238261,
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],
[
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0,
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] | [
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59,
59,
59,
30,
30,
30,
30,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm003727902> | Pbcm | Pr-Sn-Zn | 0.081566 | null | null | -0 | 2,010.677484 | 50.60902 |
[
[
0,
0,
5.829275630996751
],
[
0,
0,
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[
1.9066822699999997,
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2.3350123389465093e-16
],
[
1.9066822699999997,
1.90668227,
3.8110207200000006
]
] | [
[
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0,
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[
-2.3350123389465093e-16,
3.81336454,
2.3350123389465093e-16
],
[
0,
0,
7.62204144
]
] | [
59,
59,
30,
50
] | [
1,
1,
1
] | alex<agm001127394> | P4/mmm | Pr-Sn-Zn | 0.082728 | null | null | -0 | 2,549.373442 | 58.343781 |
[
[
5.825090228339043e-16,
3.312852635496133,
5.223524779385258e-16
],
[
5.551115123125783e-16,
9.938557906488404,
6.661338147750939e-16
],
[
5.688102675732412e-16,
6.625705270992269,
4.440892098500626e-16
],
[
0,
0,
0
]
] | [
[
1.5616937090873617,
4.417136847328179,
2.7049328500000005
],
[
1.5616937090873617,
4.417136847328179,
-2.7049328499999996
],
[
-3.123387418174723,
4.417136847328179,
0
]
] | [
59,
59,
30,
50
] | [
1,
1,
1
] | alex<agm002246900> | Fm-3m | Pr-Sn-Zn | 0.059319 | null | null | 0.00006 | 2,549.373442 | 61.866787 |
[
[
1.0914137725,
1.2584130053112481,
3.239130313372857
],
[
3.274241317499999,
4.655383980663076,
3.533673720969548
],
[
3.274241317499999,
4.648171927824771,
-1.2237952525466218
],
[
1.0914137725,
1.2656250581495534,
7.996599286889026
],
[
3.274241... | [
[
4.36565509,
0,
2.673192766074925e-16
],
[
-3.62115627484036e-16,
5.913796985974324,
-2.208274855657595
],
[
0,
0,
8.98107889
]
] | [
59,
59,
59,
59,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003629201> | P2_1/m | Pr-Sn-Zn | 0.046372 | null | null | 0 | 2,549.373442 | 52.620934 |
[
[
5.95891270051346,
3.8973823076847682,
4.989374238147658
],
[
2.4050424899793383,
4.086339290060692,
10.008926455602492
],
[
0.7175660036036364,
1.731363071401441,
7.071871563533978
],
[
4.271436214137758,
1.5424060890255167,
2.0523193460791433
],
[
... | [
[
4.504971275238061,
0,
1.0567381551733817
],
[
2.1715074288790355,
5.628745379086209,
0.8735865665082541
],
[
0,
0,
10.13092108
]
] | [
59,
59,
59,
59,
30,
30,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003395977> | C2/m | Pr-Sn-Zn | 0.06863 | null | null | 0.001573 | 2,469.434789 | 55.426346 |
[
[
1.8814461699999998,
2.735049577681527,
0.9855307063332857
],
[
1.88144617,
1.6594457758650052,
5.203230208400658
],
[
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0.8989987453922182,
2.8188312577395798
],
[
-2.1403743663033057e-16,
3.4954966081543146,
3.3699296569943638
]... | [
[
3.76289234,
0,
2.304107029858547e-16
],
[
-2.6908523342943387e-16,
4.3944953535465325,
-1.4015191252660564
],
[
0,
0,
7.59028004
]
] | [
59,
59,
30,
30,
50
] | [
1,
1,
1
] | alex<agm002359998> | Cmmm | Pr-Sn-Zn | 0.036306 | null | null | -0.000009 | 2,469.434789 | 54.977699 |
[
[
0.6437797813050542,
2.806319235808962,
3.559740482117974
],
[
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1.6648020811796274,
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],
[
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0
],
[
2.068610799348401,
0.37943786540190405,
2.2275436052257107
],
[
3.09882613768057,
3.212399842470603,
... | [
[
4.3928199160871015,
0,
-0.6912074576895899
],
[
-0.11368586937792004,
4.471121316988589,
-0.6767909366201902
],
[
0,
0,
13.83012507
]
] | [
59,
59,
59,
30,
30,
30,
30,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002360542> | P-1 | Pr-Sn-Zn | 0.053647 | null | null | 0 | 2,214.713484 | 52.187157 |
[
[
3.254077807237286,
5.659102595156583,
1.3267901982561023
],
[
-0.31093175178388527,
2.145719965993869,
6.68667186679088
],
[
2.9182541507789987,
2.862489670121882,
-0.2883184634960162
],
[
2.4158310899203475,
0.5469589121383163,
5.20062848365315
],
[... | [
[
5.938312740001455,
0,
-1.1448817012613224
],
[
-2.336544545880994,
7.279737294051692,
-3.648021552380378
],
[
0,
0,
8.47125001
]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
30,
30,
50,
50
] | [
1,
1,
1
] | alex<agm003741704> | C2/c | Pr-Sn-Zn | 0.068844 | null | null | -0.000051 | 2,756.896105 | 52.647091 |
[
[
2.2020899614859255,
3.3995127862524166,
0.16031131260143677
],
[
6.291982257686482e-10,
1.4394851776216449,
5.408129952336804
],
[
2.20208996,
0,
1.3483912104742614e-16
],
[
2.202089960518844,
1.1870161688741128,
2.840003264032025
],
[
1.59627933... | [
[
4.40417992,
0,
2.696782420948523e-16
],
[
-2.2020899578848763,
4.8389979638740614,
-1.93327824506176
],
[
0,
0,
7.50171951
]
] | [
65,
65,
49,
49,
49,
78,
78
] | [
1,
1,
1
] | alex<agm002281838> | C2/m | In-Pt-Tb | 0.078095 | null | null | 0.000122 | 4,964.284556 | 85.900749 |
[
[
1.8446143849999999,
1.844614385,
2.1560104114471894
],
[
1.8446143849999999,
1.844614385,
5.966469306295149
],
[
1.8446143849999999,
1.844614385,
9.76157695
],
[
1.8446143849999999,
1.844614385,
13.556684593704851
],
[
1.8446143849999999,
1.8... | [
[
3.68922877,
0,
2.2590011022514136e-16
],
[
-2.2590011022514136e-16,
3.68922877,
2.2590011022514136e-16
],
[
0,
0,
19.5231539
]
] | [
59,
59,
59,
59,
59,
30,
30,
30,
30,
50
] | [
1,
1,
1
] | alex<agm003642340> | P4/mmm | Pr-Sn-Zn | 0.031051 | null | null | 0.000634 | 2,646.469404 | 57.087231 |
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