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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] | alex<agm003696532> | R-3 | Ga-Li-Pt | 0.097758 | null | null | 0 | 4,190.633381 | 39.348808 |
[
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1,
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] | alex<agm002990631> | P4/mbm | Ga-Li-Pt | 0.010843 | null | null | -0 | 7,165.394787 | 129.151367 |
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] | alex<agm003548005> | R-3 | Ga-Li-Pt | 0.058141 | null | null | -0.000001 | 7,178.237176 | 121.279373 |
[
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] | alex<agm003309385> | C2/m | Ga-Li-Pt | 0.05311 | null | null | -0.000066 | 6,533.154224 | 77.242378 |
[
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78
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1,
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] | alex<agm003393855> | C2/m | Ga-Li-Pt | 0.03205 | null | null | -0 | 6,023.088183 | 72.705956 |
[
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31,
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78
] | [
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1,
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] | alex<agm003332251> | C2/m | Ga-Li-Pt | 0.000195 | null | null | 0 | 6,041.430503 | 68.806404 |
[
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78
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] | alex<agm003763481> | Pm-3 | Ga-Li-Pt | 0.061931 | null | null | -0 | 6,795.989271 | 32.024708 |
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2.77524994313... | [
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] | [
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] | alex<agm003421832> | Ibam | Ga-Li-Pt | 0.087734 | null | null | -0.000052 | 6,559.865441 | 101.395378 |
[
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] | alex<agm003380348> | Immm | Ga-Li-Pt | 0.094384 | null | null | 0 | 6,696.090628 | 85.647644 |
[
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[
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2.181697385,... | [
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] | [
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78
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] | alex<agm003754224> | P2/m | Ga-Li-Pt | 0.051708 | null | null | 0.000001 | 6,919.164579 | 43.964333 |
[
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[
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[
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1.1342703547269... | [
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78
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] | alex<agm002284738> | I4/mcm | Ga-Li-Pt | 0.013749 | null | null | -0.000137 | 4,853.875825 | 75.351776 |
[
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78
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] | alex<agm003743350> | C2/m | Ga-Li-Pt | 0.017141 | null | null | -0.000128 | 4,853.875825 | 75.010681 |
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] | [
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78
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1,
1,
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] | alex<agm003487676> | P-3m1 | Ga-Li-Pt | 0.062647 | null | null | -0.000074 | 4,190.011541 | 67.697235 |
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78
] | [
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] | alex<agm003358775> | Immm | Ga-Li-Pt | 0.057221 | null | null | -0.000233 | 4,651.187292 | 65.273628 |
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[
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] | [
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31,
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] | alex<agm003501886> | Cmmm | Ga-Li-Pt | 0.092937 | null | null | 0.000002 | 5,888.533559 | 36.121994 |
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0.1247271505572817... | [
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] | mp-23062 | C2/m | C-I-Y | 0 | 0 | 13.857532 | null | 3,714.767039 | 15.369216 |
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1.4649208028634653... | [
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] | mp-23382 | C2/m | C-I-Y | 0 | 0 | null | 0.000129 | 3,967.777157 | 12.60604 |
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[
1... | [
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0,
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[
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[
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0,
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39,
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39,
39,
39,
45,
45,
8,
8
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1,
1,
1
] | alex<agm002231626> | Cmcm | O-Rh-Y | 0.073496 | null | null | 0.000002 | 3,953.891507 | 69.014854 |
[
[
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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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58,
31,
31,
14,
14
] | [
1,
1,
1
] | mp-1206504 | I4_1md | Ce-Ga-Si | 0.004382 | 0 | null | 0.015185 | 2,500.452034 | 81.092178 |
[
[
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[
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[
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0,
0
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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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31,
14
] | [
1,
1,
1
] | alex<agm001261238> | P-6m2 | Ce-Ga-Si | 0.005724 | null | null | 0.014972 | 2,500.452034 | 83.084175 |
[
[
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[
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[
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[
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3.16402932566... | [
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[
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[
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0,
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] | [
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58,
31,
31,
31,
14,
14
] | [
1,
1,
1
] | alex<agm002240213> | C2/m | Ce-Ga-Si | 0.086865 | null | null | 0.008643 | 2,423.715477 | 76.29406 |
[
[
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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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2.08280097,
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[
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[
0,
0,
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] | [
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58,
31,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003411950> | Pmm2 | Ce-Ga-Si | 0.012509 | null | null | 0.001179 | 2,499.817255 | 82.797035 |
[
[
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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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1.8432347679... | [
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0,
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[
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[
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] | [
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58,
58,
31,
31,
14,
14
] | [
1,
1,
1
] | alex<agm003312188> | Immm | Ce-Ga-Si | 0.037026 | null | null | 0.020144 | 2,636.833586 | 67.619629 |
[
[
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[
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[
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[
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[
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[
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[
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[
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0,
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] | [
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58,
58,
58,
31,
31,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003366597> | P2/m | Ce-Ga-Si | 0.050123 | null | null | 0.008476 | 2,549.943683 | 77.589645 |
[
[
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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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[
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0,
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] | [
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31,
31,
14
] | [
1,
1,
1
] | alex<agm001224786> | P4/mmm | Ce-Ga-Si | 0.078576 | null | null | 0.008006 | 2,364.369936 | 75.813042 |
[
[
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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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26,
27,
32
] | [
1,
1,
1
] | mp-1018012 | F-43m | Co-Fe-Ge-Ti | 0.028116 | 0 | null | 0.020415 | 1,920.672597 | 193.640259 |
[
[
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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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0,
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] | [
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58,
31,
31,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002186226> | P-3m1 | Ce-Ga-Si | 0.08871 | null | null | 0.004116 | 2,342.033382 | 85.771858 |
[
[
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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,
4.61678875
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] | [
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58,
31,
14
] | [
1,
1,
1
] | alex<agm001224800> | P4/mmm | Ce-Ga-Si | 0.0823 | null | null | -0.000006 | 2,722.667016 | 77.639709 |
[
[
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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,
0,
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] | [
58,
58,
31,
14
] | [
1,
1,
1
] | alex<agm001120420> | P4/mmm | Ce-Ga-Si | 0.092319 | null | null | 0.010738 | 2,722.667016 | 73.279594 |
[
[
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[
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[
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[
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[
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[
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[
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[
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0,
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] | [
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58,
58,
58,
31,
31,
14,
14
] | [
1,
1,
1
] | alex<agm003621015> | P2_1/m | Ce-Ga-Si | 0.028097 | null | null | 0.024189 | 2,722.667016 | 72.578644 |
[
[
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[
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[
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[
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[
0,
0... | [
[
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[
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[
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0,
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] | [
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58,
58,
58,
31,
31,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002240228> | P4/mbm | Ce-Ga-Si | 0.037318 | null | null | 0.009141 | 2,603.536587 | 79.326302 |
[
[
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[
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[
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[
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[
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[
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[
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[
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0,
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] | [
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58,
58,
31,
31,
14
] | [
1,
1,
1
] | alex<agm003410636> | Cmmm | Ce-Ga-Si | 0.059244 | null | null | 0.000469 | 2,715.032077 | 73.773842 |
[
[
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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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58,
58,
58,
58,
58,
31,
14,
14
] | [
1,
1,
1
] | alex<agm003501088> | P-62m | Ce-Ga-Si | 0.024656 | null | null | 0.023823 | 2,891.404111 | 65.076653 |
[
[
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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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58,
58,
58,
58,
58,
58,
58,
31,
14,
14
] | [
1,
1,
1
] | alex<agm003527262> | C2/m | Ce-Ga-Si | 0.057051 | null | null | 0.011068 | 2,938.287502 | 73.249634 |
[
[
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[
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[
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1.9609649946440684e-16,
-3.81735814... | [
[
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[
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[
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0,
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] | [
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31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
31,
14
] | [
1,
1,
1
] | alex<agm003588896> | Im-3m | Ce-Ga-Si | 0.070325 | null | null | -0.000239 | 2,354.159605 | 71.727211 |
[
[
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[
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[
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0.512511542703521... | [
[
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[
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0,
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[
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] | [
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11,
11,
5,
7,
7
] | [
1,
1,
1
] | mp-1019888 | I4/mmm | B-K-N-Na | 0 | 1.8181 | null | null | 2,745.117709 | 40.147938 |
[
[
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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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58,
58,
31,
31,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003338135> | C2/m | Ce-Ga-Si | 0.088463 | null | null | 0.009002 | 2,500.041956 | 87.026833 |
[
[
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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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58,
58,
58,
31,
31,
31,
14
] | [
1,
1,
1
] | alex<agm003553252> | Pmm2 | Ce-Ga-Si | 0.031339 | null | null | 0.012929 | 2,711.413863 | 73.622391 |
[
[
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[
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[
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0.321103056697039... | [
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[
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[
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] | [
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58,
58,
58,
58,
31,
31,
14
] | [
1,
1,
1
] | alex<agm003518402> | C2/m | Ce-Ga-Si | 0.096002 | null | null | 0.019296 | 2,924.352453 | 68.911964 |
[
[
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[
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[
1.1228247846437953,
0.0838200168... | [
[
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[
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0,
-3.859320069587272
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[
-2.119665479491735,
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] | [
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58,
58,
58,
58,
58,
58,
58,
58,
58,
31,
31,
31,
31,
14,
14
] | [
1,
1,
1
] | alex<agm003477300> | I4/mcm | Ce-Ga-Si | 0.027521 | null | null | 0.010517 | 2,839.302209 | 68.524284 |
[
[
2.762723625579108,
4.381121127848973,
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[
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[
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[
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1.8830377791834365,
10.02568371690452
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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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58,
58,
58,
31,
31,
31,
31,
14,
14
] | [
1,
1,
1
] | alex<agm003402909> | C2/m | Ce-Ga-Si | 0.063552 | null | null | 0.015448 | 2,594.566328 | 71.035332 |
[
[
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0,
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[
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0,
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[
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[
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[
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... | [
[
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[
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[
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0,
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] | [
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58,
31,
31,
31,
14
] | [
1,
1,
1
] | alex<agm003411949> | Pmm2 | Ce-Ga-Si | 0 | null | null | 0.011881 | 2,500.984663 | 61.769638 |
[
[
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[
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[
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[
-2.4396968230904896,
-1.7474738702007708,
-3.759234658406516... | [
[
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[
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[
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47,
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9,
9,
9,
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9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1207387 | C2/m | Ag-F-Zr | 0.007075 | 0.2056 | null | null | 1,718.03853 | 59.995377 |
[
[
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[
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[
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[
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5.872400432886288... | [
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[
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[
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] | [
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40,
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47,
47,
47,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003485477> | P2_1/c | Ag-F-Zr | 0.01394 | null | null | 0.000031 | 1,687.130554 | 46.686916 |
[
[
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0,
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[
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[
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[
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3.6309445343904954,
3.6857306527527705... | [
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[
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] | [
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47,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002390127> | P-1 | Ag-F-Zr | 0.039326 | null | null | 0.007399 | 1,786.057336 | 17.836954 |
[
[
0,
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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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[
0,
0,
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] | [
40,
22,
22,
22
] | [
1,
1,
1
] | alex<agm002190827> | Pm-3m | Ti-Zr | 0.084126 | null | null | -0.000004 | 1,988.476525 | 111.897652 |
[
[
0,
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0
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[
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[
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[
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],
[
2.127457565,
-2.008395542927700... | [
[
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0,
0
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[
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4.25782614,
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[
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5.200671125
]
] | [
5,
19,
7,
7,
11,
11
] | [
1,
1,
1
] | alex<agm004756745> | Pnnm | B-K-N-Na | 0.000099 | null | null | -0.000059 | 2,745.117709 | 39.656406 |
[
[
0,
0,
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[
0,
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[
0,
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[
0,
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[
-2.1358085500000006,
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],
[
-2.1358085500000006,
1.233109641280004... | [
[
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[
-2.1358085499999997,
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],
[
0,
0,
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] | [
57,
57,
57,
57,
29,
29,
29,
29,
53,
53
] | [
1,
1,
1
] | mp-1207039 | P6_3/mmc | Cu-I-La | 0.003448 | 0 | null | null | 3,123.298658 | 37.979797 |
[
[
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[
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[
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[
0,
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[
0,
0,
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]
] | [
[
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[
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2.6166969680496836e-16
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[
0,
0,
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]
] | [
57,
57,
29,
29,
53
] | [
1,
1,
1
] | mp-1207003 | P-6m2 | Cu-I-La | 0 | 0 | null | null | 3,123.298658 | 36.882343 |
[
[
0,
0,
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[
0,
0,
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[
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[
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],
[
-2.15253672,
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],... | [
[
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[
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[
0,
0,
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]
] | [
57,
57,
29,
29,
53,
53
] | [
1,
1,
1
] | alex<agm002335082> | P-3m1 | Cu-I-La | 0.009392 | null | null | 0.000126 | 3,446.324402 | 26.659445 |
[
[
0.3258823587342693,
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[
3.6352490319505693,
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[
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3.3346242150000003,
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[
2.0810490225032807,
1.111541405,
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[
1.3124... | [
[
3.961131390684839,
0,
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[
-2.722491247506004e-16,
4.44616562,
2.722491247506004e-16
],
[
0,
0,
10.14976988
]
] | [
57,
57,
29,
29,
53,
53
] | [
1,
1,
1
] | alex<agm001029156> | Cmcm | Cu-I-La | 0.093005 | null | null | 0.001641 | 3,446.324402 | 25.450785 |
[
[
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[
0.08786825928911779,
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[
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[
0.3250062508043186,
-7.1635028028791305,
-8.608638277686... | [
[
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0,
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[
0.412874510093435,
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1.9122586685015328
],
[
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0,
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]
] | [
57,
57,
57,
57,
29,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003656666> | C2/m | Cu-I-La | 0.016976 | null | null | 0.000086 | 3,879.310847 | 11.219235 |
[
[
7.543511402941959,
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[
2.1240673728072554,
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[
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3.8639676953364757
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[
7.375418097136185,
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],
[
... | [
[
7.533266210419882,
0,
1.7211289513314456
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[
2.1343125653293327,
10.06928708719226,
0.9996884689469073
],
[
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0,
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] | [
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57,
29,
29,
29,
29,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003500232> | C2/c | Cu-I-La | 0.062422 | null | null | 0 | 4,161.955031 | 7.210553 |
[
[
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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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[
0,
0,
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]
] | [
57,
57,
29,
53
] | [
1,
1,
1
] | alex<agm001944519> | R-3m | Cu-I-La | 0.088457 | null | null | -0.000006 | 3,343.590432 | 36.846977 |
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