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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44,
44,
44,
6
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1,
1,
1
] | mp-1206127 | Pm-3m | C-Ce-Ru | 0 | 0 | null | null | 6,294.342077 | 209.890076 |
[
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51
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1,
1
] | alex<agm003374986> | I-43d | Nd-Ni-Sb | 0.012233 | null | null | -0.000003 | 2,976.245115 | 82.639183 |
[
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31,
31
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1,
1,
1
] | mp-2209 | P6/mmm | Ce-Ga | 0 | 0 | 63.590998 | 0.008958 | 2,501.437964 | 60.830917 |
[
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6
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1,
1,
1
] | alex<agm002139608> | Cc | C-Ce-Ru | 0.012338 | null | null | 0.000023 | 4,731.88267 | 127.778755 |
[
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] | [
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44,
6,
6
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1,
1,
1
] | alex<agm003632359> | Amm2 | C-Ce-Ru | 0.028555 | null | null | -0.000021 | 4,731.88267 | 133.904678 |
[
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[
1.51682... | [
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] | [
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44,
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6,
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6
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1,
1,
1
] | alex<agm002258406> | P-1 | C-Ce-Ru | 0.026353 | null | null | -0.00003 | 3,750.319952 | 108.94268 |
[
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[
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... | [
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] | [
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58,
58,
58,
44,
44,
6,
6
] | [
1,
1,
1
] | alex<agm003710490> | C2/m | C-Ce-Ru | 0.079231 | null | null | 0.003073 | 3,969.872918 | 101.379517 |
[
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-1.1239063677693... | [
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] | [
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44,
44,
6,
6,
6,
6
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1,
1,
1
] | alex<agm003393472> | C2/m | C-Ce-Ru | 0.03512 | null | null | -0.000256 | 4,167.758141 | 129.390579 |
[
[
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[
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[
3.58214289... | [
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[
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] | [
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72,
72,
72,
72,
72,
26,
51,
51
] | [
1,
1,
1
] | mp-1206135 | P-62m | Fe-Hf-Sb | 0 | 0 | null | null | 2,693.265368 | 123.808182 |
[
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[
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[
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[
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] | [
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72,
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72,
72,
72,
72,
72,
72,
26,
26,
51,
51,
51,
51
] | [
1,
1,
1
] | mp-1212486 | I4/mcm | Fe-Hf-Sb | 0.021802 | 0 | null | 0.000386 | 2,707.233086 | 116.004486 |
[
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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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58,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm001630856> | Fd-3m | Ce-Ga | 0.057026 | null | null | 0.013226 | 2,501.437964 | 78.054184 |
[
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[
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[
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] | [
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26,
51
] | [
1,
1,
1
] | alex<agm002150584> | F-43m | Fe-Hf-Sb | 0 | null | null | 0.017332 | 2,685.353628 | 127.876373 |
[
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[
0.946... | [
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] | [
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72,
72,
72,
26,
26,
51,
51
] | [
1,
1,
1
] | alex<agm002272996> | P2_1/m | Fe-Hf-Sb | 0.050866 | null | null | 0.000004 | 2,656.855318 | 124.688148 |
[
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[
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] | [
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] | [
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26,
26,
51
] | [
1,
1,
1
] | alex<agm002149771> | Fm-3m | Fe-Hf-Sb | 0.081292 | null | null | 0.016757 | 2,511.103559 | 148.226837 |
[
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[
0.7172313475071483,
6.565059... | [
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] | [
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26,
26,
26,
26,
51
] | [
1,
1,
1
] | alex<agm001175117> | F-43m | Fe-Hf-Sb | 0.041193 | null | null | 0.082411 | 2,274.105762 | 150.539825 |
[
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[
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[
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... | [
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[
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[
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] | [
64,
49,
49,
49,
49,
49,
45
] | [
1,
1,
1
] | mp-1206181 | P4/mmm | Gd-In-Rh | 0 | 0 | null | -0.040448 | 2,947.452518 | 55.777897 |
[
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[
... | [
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[
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] | [
64,
64,
49,
49,
49,
49,
45,
45
] | [
1,
1,
1
] | mp-20444 | Cmcm | Gd-In-Rh | 0 | 0 | null | 0.080337 | 3,613.764224 | 85.238731 |
[
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... | [
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[
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] | [
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64,
64,
49,
49,
49,
45,
45,
45
] | [
1,
1,
1
] | mp-623043 | P-62m | Gd-In-Rh | 0 | 0 | null | -0.106686 | 4,107.903625 | 103.918274 |
[
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[
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[
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... | [
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[
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] | [
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37,
37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205532 | Fm-3m | F-Gd-Rb | 0.049687 | 4.5696 | null | null | 4,163.568204 | 37.734821 |
[
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4.101329840858924,
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0.1845015586990424
],
[
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],
[
0,
0,
0
],
[
1.9037522712872241,
-2.74982703040729... | [
[
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],
[
3.991088982935511,
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[
0,
0,
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] | [
37,
37,
37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205530 | I4/mmm | F-Gd-Rb | 0.083383 | 4.0882 | null | 0.027594 | 4,163.568204 | 17.632307 |
[
[
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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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] | [
37,
37,
37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002270924> | C2 | F-Gd-Rb | 0 | null | null | 0.031228 | 4,163.568204 | 19.590664 |
[
[
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1.0353018864211638,
4.505390292977265
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[
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4.3866134650349595,
4.687361569207537
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[
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2.131887844717297,
3.3698668590640466
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[
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[... | [
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0,
1.5824808130709882
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[
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1.6927153891138143
],
[
0,
0,
5.91755566
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] | [
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58,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002150980> | Imma | Ce-Ga | 0.040076 | null | null | 0.015163 | 2,501.437964 | 68.723007 |
[
[
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1.3884883198327775,
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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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] | [
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37,
37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210567> | I4/m | F-Gd-Rb | 0.011008 | null | null | 0.031428 | 4,163.568204 | 27.926764 |
[
[
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[
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[
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[
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[
3.415188830871587,
4.707280195723892,
4... | [
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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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37,
37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210565> | C2/m | F-Gd-Rb | 0.000086 | null | null | 0.031221 | 4,163.568204 | 20.136145 |
[
[
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[
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[
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[
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1.6075198183528376
],
[
1.1299725201989563,
0.9281019627449169... | [
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[
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[
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] | [
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37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148863> | P-3m1 | F-Gd-Rb | 0.069635 | null | null | 0.03453 | 3,808.605975 | 35.88026 |
[
[
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[
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[
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[
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5.464233514... | [
[
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0,
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[
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3.4985766350000014
],
[
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]
] | [
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37,
64,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148864> | P-62m | F-Gd-Rb | 0.040062 | null | null | 0.037757 | 3,808.605975 | 34.662285 |
[
[
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[
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],
[
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[
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3.9384491409396056
],
[
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4.3262916745198... | [
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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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64,
64,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210900> | Cmmm | F-Gd-Rb | 0 | null | null | 0.074626 | 3,165.81118 | 67.681458 |
[
[
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2.040526015,
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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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[
2.040526015,
2.... | [
[
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0,
2.498923652846654e-16
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[
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4.08105203,
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[
0,
0,
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] | [
19,
19,
33,
33,
77,
77
] | [
1,
1,
1
] | alex<agm002341706> | P4/nmm | As-Ir-K | 0 | null | null | 0.000186 | 7,609.693215 | 51.835754 |
[
[
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[
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[
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4.357119506388337,
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[
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-0.8714239012776683,
-4.98060245114879... | [
[
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[
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[
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0,
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] | [
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71,
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71,
71,
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51,
51,
51,
51,
51,
51,
51,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | mp-1189199 | I-43d | Au-Lu-Sb | 0.012345 | 0.5771 | null | 0.000023 | 2,416.976803 | 83.535721 |
[
[
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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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2.20361133,
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[
2.20361133... | [
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[
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4.40722266,
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[
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0,
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] | [
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71,
51,
51,
51,
51,
79,
79
] | [
1,
1,
1
] | alex<agm002183704> | P4/nmm | Au-Lu-Sb | 0.076818 | null | null | -0.000026 | 2,546.629588 | 70.838936 |
[
[
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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,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | alex<agm002276145> | P6_3/mmc | Ce-Ga | 0.060994 | null | null | 0.008411 | 2,501.437964 | 74.14621 |
[
[
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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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40,
40,
40,
40,
40,
27,
50,
50
] | [
1,
1,
1
] | mp-1206072 | P-62m | Co-Sn-Zr | 0 | 0 | null | 0.000252 | 2,325.580834 | 110.325089 |
[
[
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[
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[
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[
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[
3.... | [
[
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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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40,
40,
40,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002265356> | Pnma | Co-Sn-Zr | 0.039146 | null | null | -0.000234 | 2,180.39998 | 137.435577 |
[
[
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[
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[
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[
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[
-2.1765578150000002,
-1.256636240397034,
-1.701097... | [
[
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[
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[
0,
0,
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] | [
40,
40,
27,
27,
50,
50
] | [
1,
1,
1
] | alex<agm002057651> | P6_3mc | Co-Sn-Zr | 0.052573 | null | null | 0.001613 | 2,180.39998 | 136.266373 |
[
[
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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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40,
27,
27,
50,
50
] | [
1,
1,
1
] | alex<agm002057652> | Cm | Co-Sn-Zr | 0.086571 | null | null | -0.000003 | 2,180.39998 | 130.209259 |
[
[
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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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40,
40,
40,
27,
27,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm001023743> | Pnma | Co-Sn-Zr | 0.067673 | null | null | -0 | 2,180.39998 | 130.052734 |
[
[
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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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]
] | [
40,
40,
27,
27,
50
] | [
1,
1,
1
] | alex<agm002332910> | Cmmm | Co-Sn-Zr | 0.011598 | null | null | -0.000077 | 2,344.827834 | 138.682037 |
[
[
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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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40,
40,
40,
27,
27,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002206698> | C2/m | Co-Sn-Zr | 0.066326 | null | null | 0.000854 | 2,116.445065 | 120.375145 |
[
[
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[
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[
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[
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5.452519316534608,
4.2616674... | [
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0,
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[
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[
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] | [
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40,
40,
40,
40,
40,
40,
40,
27,
27,
50,
50
] | [
1,
1,
1
] | alex<agm003756960> | P4/mcc | Co-Sn-Zr | 0.080555 | null | null | -0.000101 | 2,392.058009 | 107.518852 |
[
[
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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,
58,
58,
31,
31,
31,
31,
31,
31
] | [
1,
1,
1
] | mp-542328 | I4/mcm | Ce-Ga | 0.0559 | 0 | null | null | 2,824.096646 | 66.888046 |
[
[
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[
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[
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50
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51
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1,
1
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[
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1,
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2.8... | [
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1,
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] | mp-1205976 | P4/mmm | Nd-O-Ta | 0.061746 | 0 | null | 0.00003 | 3,707.227054 | 166.835648 |
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1,
1,
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] | mp-3203 | P2/c | Nd-O-Ta | 0 | 3.9439 | null | -0.000001 | 3,462.852464 | 113.185616 |
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1,
1
] | mp-4718 | C2/c | Nd-O-Ta | 0.004234 | 4.0275 | null | -0 | 3,462.852464 | 123.788002 |
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1.24539... | [
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1,
1
] | mp-711 | P4/nbm | Ce-Ga | 0 | 0 | null | -0.000116 | 2,201.079767 | 60.350868 |
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2.40... | [
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0.7663... | [
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[
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69,
29,
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1,
1
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[
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29,
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1,
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29,
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1,
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[
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1,
1,
1
] | mp-1216740 | R-3 | Cu-S-Tm | 0.001009 | 1.5452 | null | null | 1,987.523523 | 72.594261 |
[
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[
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3.3700... | [
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1,
1,
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] | mp-1205740 | P-62m | As-Hf-Pd | 0.072552 | 0 | null | -0.00009 | 4,488.545197 | 150.807922 |
[
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1,
1
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[
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1,
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] | alex<agm002151154> | Fdd2 | Ce-Ga | 0.045852 | null | null | 0.001301 | 2,587.122421 | 66.67363 |
[
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[
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] | alex<agm002198772> | Pnma | As-Hf-Pd | 0.06682 | null | null | 0.000002 | 4,488.545197 | 153.018555 |
[
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] | [
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33,
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1,
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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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31,
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29
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1,
1,
1
] | mp-1206434 | I4/mmm | Cu-Ga-Nd | 0.030987 | 0 | null | null | 2,197.613321 | 90.271111 |
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[
2.1178537... | [
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] | [
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31,
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29,
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29
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1,
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] | alex<agm002266647> | P4/nmm | Cu-Ga-Nd | 0 | null | null | 0.000108 | 2,197.613321 | 89.979019 |
[
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[
1.909105109... | [
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] | [
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60,
31,
31,
31,
29
] | [
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1,
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] | alex<agm003412583> | Pmm2 | Cu-Ga-Nd | 0.009623 | null | null | 0.000237 | 2,471.566236 | 79.771202 |
[
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[
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1.3694823046... | [
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] | [
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31
] | [
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1,
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] | alex<agm003287326> | Immm | Ce-Ga | 0.08239 | null | null | 0.011684 | 2,587.122421 | 67.094971 |
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1.... | [
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] | [
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31,
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29
] | [
1,
1,
1
] | mp-1220168 | I-4m2 | Cu-Ga-Nd | 0 | 0 | null | 0.000022 | 2,254.166017 | 74.350616 |
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[
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31,
31,
31,
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29
] | [
1,
1,
1
] | mp-1220403 | P-4m2 | Cu-Ga-Nd | 0 | 0 | null | 0.000016 | 2,226.100682 | 80.697037 |
[
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[
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2.1... | [
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] | [
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31,
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] | [
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1,
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] | alex<agm003343297> | P-4m2 | Cu-Ga-Nd | 0.060871 | null | null | 0.000274 | 2,226.100682 | 75.914642 |
[
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[
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3.24426620230... | [
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] | [
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60,
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31,
31,
29,
29,
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29
] | [
1,
1,
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] | alex<agm002209195> | C2/m | Cu-Ga-Nd | 0.040429 | null | null | 0.000537 | 2,405.3483 | 77.767792 |
[
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[
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3.55378511017... | [
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] | [
60,
60,
60,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003338880> | C2/m | Cu-Ga-Nd | 0.02596 | null | null | 0.000584 | 2,405.3483 | 83.764053 |
[
[
1.80925993,
1.80925993,
1.8370030315903445
],
[
1.80925993,
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5.650120903442324
],
[
1.80925993,
1.80925993,
9.483503695
],
[
1.80925993,
1.80925993,
13.316886486557676
],
[
1.80925993,
1.80925993,
17.130004358409654
],
[
... | [
[
3.61851986,
0,
2.2157043821000643e-16
],
[
-2.2157043821000643e-16,
3.61851986,
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],
[
0,
0,
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]
] | [
60,
60,
60,
60,
60,
31,
31,
31,
31,
29
] | [
1,
1,
1
] | alex<agm003642702> | P4/mmm | Cu-Ga-Nd | 0.03743 | null | null | -0.000001 | 2,689.766539 | 65.698853 |
[
[
0,
0,
0
],
[
-1.3614241129623606e-16,
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[
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2.223374305,
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[
2.223374305,
0,
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],
[
2.223374305,
0,
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],
[
2.223374305,
... | [
[
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0,
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],
[
-2.7228482259247213e-16,
4.44674861,
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[
0,
0,
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]
] | [
60,
31,
31,
31,
31,
31,
29
] | [
1,
1,
1
] | alex<agm002267356> | P4/mmm | Cu-Ga-Nd | 0.047308 | null | null | -0.000001 | 2,165.404752 | 69.005928 |
[
[
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[
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[
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[
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[
-9.13408... | [
[
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0,
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[
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[
3.837728266166726e-16,
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] | [
60,
60,
60,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002208450> | P-62m | Cu-Ga-Nd | 0.033742 | null | null | 0.000011 | 2,432.130258 | 86.404152 |
[
[
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[
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[
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[
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],
[
3.41295... | [
[
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0,
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],
[
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7.25007784,
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[
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] | [
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60,
60,
60,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002267382> | Pnma | Cu-Ga-Nd | 0 | null | null | -0.000001 | 2,432.130258 | 82.527 |
[
[
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[
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[
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[
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[
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[
-2.13696425,
-1.2337768... | [
[
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[
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[
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] | [
60,
60,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002266664> | P6_3/mmc | Cu-Ga-Nd | 0.050375 | null | null | 0.000374 | 2,258.455038 | 77.023163 |
[
[
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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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] | [
60,
31,
29,
29
] | [
1,
1,
1
] | alex<agm002334773> | R-3m | Cu-Ga-Nd | 0.052059 | null | null | 0.000071 | 2,258.455038 | 88.287529 |
[
[
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[
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[
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[
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],
[
-8.143533611382994,
-4.1101318481... | [
[
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0,
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[
-2.4318703526260403,
-6.310376987171521,
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[
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0,
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] | [
60,
31,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003671983> | I4/mmm | Cu-Ga-Nd | 0.028852 | null | null | 0.000001 | 1,974.687359 | 92.125694 |
[
[
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[
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[
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4.066489244041492,
3.0855996385448194
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[
3.966042424068393,
2.218103705461584,
3.993006321371649
],... | [
[
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0,
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[
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6.228635572668138,
1.1368926881988004
],
[
0,
0,
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]
] | [
60,
31,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003679559> | Imm2 | Cu-Ga-Nd | 0.012114 | null | null | -0 | 1,948.417687 | 91.943802 |
[
[
0,
0,
0
],
[
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-2.88395751932037,
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],
[
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],
[
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-2.883957519320371,
4.995160950333183
],
[
4.08624958,
-0.44637761257063463,
3.587823535000001
... | [
[
4.08624958,
0,
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[
-3.805156802135465e-16,
6.214292651211375,
3.5878235350000014
],
[
3.805156802135465e-16,
-6.214292651211375,
3.5878235349999987
]
] | [
60,
31,
31,
31,
31,
31,
31,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003663123> | P-6m2 | Cu-Ga-Nd | 0.047487 | null | null | -0.000042 | 1,987.438722 | 84.675453 |
[
[
0,
0,
0
],
[
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-1.5522406145658552,
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[
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1.5522406145658554,
2.68855961
],
[
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0,
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],
[
2.012485305,
2.328360921848783,
1.3442798050000007
],
... | [
[
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0,
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[
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4.656721843697566,
2.688559610000001
],
[
2.851419750201893e-16,
-4.656721843697566,
2.688559609999999
]
] | [
60,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002267001> | P6/mmm | Cu-Ga-Nd | 0.061733 | null | null | -0.000017 | 2,104.153262 | 87.767357 |
[
[
2.10192412,
0,
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[
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2.10192412,
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[
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0,
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[
-1.2870573228043085e-16,
2.10192412,
3.6411492588230936
],
[
0,
0,
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],
[
2.101924... | [
[
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0,
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],
[
-2.574114645608617e-16,
4.20384824,
2.574114645608617e-16
],
[
0,
0,
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]
] | [
60,
60,
31,
31,
31,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003343298> | P-4m2 | Cu-Ga-Nd | 0.07313 | null | null | -0 | 2,168.694344 | 84.590027 |
[
[
0,
0,
0
],
[
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-3.6610991735306384,
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[
2.0500254199999994,
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[
-1.7641395600165435e-16,
2.881058540707094,
2.2722203179150666
],
[
-1.7641395600165435e-16,
2.8810585... | [
[
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0,
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[
-3.851139643078993e-16,
6.289388329370242,
3.631180045000001
],
[
3.851139643078993e-16,
-6.289388329370242,
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] | [
60,
28,
28,
28,
28,
28,
28,
51,
51,
51,
51
] | [
1,
1,
1
] | alex<agm002348985> | P-6m2 | Nd-Ni-Sb | 0.09352 | null | null | 0.000038 | 2,675.628791 | 111.961067 |
[
[
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0,
1.6902555135106634
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[
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0,
4.319833317087505
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[
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2.44528391,
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[
0.6246386858099493,
2.44528391,
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],
[
3.516924832033106,
2.44528391,
4.... | [
[
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0,
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],
[
-2.994609113388025e-16,
4.89056782,
2.994609113388025e-16
],
[
0,
0,
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]
] | [
58,
58,
58,
58,
58,
31
] | [
1,
1,
1
] | alex<agm001193370> | Cmmm | Ce-Ga | 0.052048 | null | null | 0.00547 | 2,991.383521 | 78.184631 |
[
[
1.3480007725835278e-16,
-2.2014523265353865,
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[
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2.2014523265353865,
3.8130272800000005
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[
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2.3944700202250613
],
[
2.033337875,
2.0736718661151414,
6.42881954988747
],
... | [
[
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0,
2.4901207202038307e-16
],
[
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3.8130272800000014
],
[
4.0440023177505826e-16,
-6.60435697960616,
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]
] | [
60,
60,
31,
31,
31,
31,
31,
31,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003349695> | P-62m | Cu-Ga-Nd | 0.052287 | null | null | -0 | 2,200.766162 | 75.576515 |
[
[
-1.571505257191547e-16,
2.56646285,
1.571505257191547e-16
],
[
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0,
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[
1.8298094799999998,
2.56646285,
2.5664628500000006
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[
1.82980948,
0,
1.1204351613657413e-16
]
] | [
[
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0,
2.2408703227314826e-16
],
[
-3.143010514383094e-16,
5.1329257,
3.143010514383094e-16
],
[
0,
0,
5.1329257
]
] | [
60,
60,
31,
29
] | [
1,
1,
1
] | alex<agm001203429> | P4/mmm | Cu-Ga-Nd | 0.067642 | null | null | -0.000002 | 2,660.545627 | 67.226334 |
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