pos listlengths 1 20 | cell listlengths 3 3 | atomic_numbers listlengths 1 20 | pbc listlengths 3 3 | ids stringlengths 4 18 | space_group stringclasses 179
values | chemical_system stringlengths 1 19 | energy_above_hull float64 0 0.1 | dft_band_gap float64 0 9.72 ⌀ | dft_bulk_modulus float64 0.54 401 ⌀ | dft_mag_density float64 -0.18 0.24 ⌀ | hhi_score float64 0 9.1k | ml_bulk_modulus float64 1.09 399 |
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1,
1
] | alex<agm003653266> | I4/mmm | Cl-Cs-I | 0.060348 | null | null | 0.000086 | 5,153.019368 | 8.639033 |
[
[
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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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55,
53,
17,
17,
17,
17,
17,
17,
17
] | [
1,
1,
1
] | alex<agm002143382> | Fm-3m | Cl-Cs-I | 0.063447 | null | null | 0.000042 | 4,019.84421 | 7.080066 |
[
[
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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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1.193492775134886,
-... | [
[
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[
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[
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0,
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] | [
59,
30,
30,
15,
15
] | [
1,
1,
1
] | alex<agm002349772> | P-3m1 | P-Pr-Zn | 0.025684 | null | null | 0.000027 | 3,000.841438 | 78.843033 |
[
[
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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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2.401651534999999
]
] | [
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49,
79
] | [
1,
1,
1
] | alex<agm003160247> | P-6m2 | Au-In-Y | 0.081819 | null | null | 0.000518 | 1,641.561035 | 69.927841 |
[
[
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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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] | [
39,
39,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003611023> | P6_3/mmc | Au-In-Y | 0.050331 | null | null | 0.000013 | 1,641.561035 | 71.076584 |
[
[
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[
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[
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[
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3.7195490211578206,
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[
1.1646... | [
[
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0,
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[
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7.30569058,
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],
[
0,
0,
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] | [
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39,
39,
39,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm002323894> | Pnma | Au-In-Y | 0.05505 | null | null | 0.000001 | 1,641.561035 | 76.46814 |
[
[
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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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2.945165388846567e-16
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[
0,
0,
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]
] | [
39,
39,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002192624> | P6_3mc | Au-In-Y | 0.079213 | null | null | 0.00034 | 1,641.561035 | 69.827309 |
[
[
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0,
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[
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[
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],
[
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1.85251898,
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] | [
[
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0,
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[
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3.70503796,
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],
[
0,
0,
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]
] | [
39,
39,
49,
79
] | [
1,
1,
1
] | alex<agm003191379> | P4/mmm | Au-In-Y | 0.025224 | null | null | 0.000045 | 1,815.604091 | 70.34568 |
[
[
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2.628206565,
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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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2.628206565,
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]
] | [
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0,
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[
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5.25641313,
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],
[
0,
0,
5.25641313
]
] | [
39,
39,
49,
79
] | [
1,
1,
1
] | alex<agm003170891> | P4/mmm | Au-In-Y | 0.060104 | null | null | -0.000001 | 1,815.604091 | 70.569122 |
[
[
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0,
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[
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[
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2.368358315,
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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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4.73671663,
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],
[
0,
0,
6.08871831
]
] | [
39,
39,
49,
79
] | [
1,
1,
1
] | alex<agm003170890> | Amm2 | Au-In-Y | 0.0452 | null | null | 0.001219 | 1,815.604091 | 68.22876 |
[
[
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[
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[
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],
[
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1.4011485172105154e-15
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] | [
[
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[
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[
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0
]
] | [
39,
39,
49,
79
] | [
1,
1,
1
] | alex<agm002245670> | Fm-3m | Au-In-Y | 0.048285 | null | null | -0.000006 | 1,815.604091 | 71.117508 |
[
[
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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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27,
27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-10318 | C2/c | Co-Si-Tb | 0 | 0 | null | null | 2,524.294799 | 143.103302 |
[
[
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[
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[
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[
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1.82542444,
12.570579339847715
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[
1.8254244399999997,
1.82542... | [
[
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0,
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[
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3.65084888,
2.2355001975313495e-16
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[
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0,
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] | [
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39,
39,
39,
39,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003640165> | P4/mmm | Au-In-Y | 0.024101 | null | null | 0.000108 | 1,613.165459 | 80.907654 |
[
[
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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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[
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4.52274298,
2.7693813569115813e-16
],
[
0,
0,
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]
] | [
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49,
49,
79
] | [
1,
1,
1
] | alex<agm003170892> | P4/mmm | Au-In-Y | 0.073344 | null | null | -0.000001 | 1,721.395318 | 68.617188 |
[
[
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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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39,
49,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002245781> | Cmcm | Au-In-Y | 0.061942 | null | null | -0.000005 | 1,721.395318 | 71.2696 |
[
[
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[
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[
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[
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[
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0.7322... | [
[
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[
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[
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0,
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] | [
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39,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003214293> | P2_1/m | Au-In-Y | 0.054309 | null | null | -0 | 1,638.48248 | 68.440445 |
[
[
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[
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[
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[
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[
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1.82626693,
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[
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1.82626693,
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... | [
[
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0,
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[
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3.65253386,
2.2365319502131636e-16
],
[
0,
0,
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]
] | [
39,
39,
39,
49,
79,
79
] | [
1,
1,
1
] | alex<agm003436539> | P4/mmm | Au-In-Y | 0.017799 | null | null | -0.000009 | 1,698.372595 | 73.519173 |
[
[
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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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49,
49,
49,
49,
49,
49,
49,
49,
49,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003227117> | Cmc2_1 | Au-In-Y | 0.027916 | null | null | -0 | 1,639.401117 | 69.897583 |
[
[
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[
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0,
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[
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],
[
0.006... | [
[
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0,
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[
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5.027338992667109,
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],
[
0,
0,
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]
] | [
39,
39,
49,
49,
49,
79,
79
] | [
1,
1,
1
] | alex<agm002323742> | C2/m | Au-In-Y | 0.083031 | null | null | -0.000077 | 1,686.480591 | 69.422203 |
[
[
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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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27,
27,
27,
27,
27,
14,
14,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1106079 | Ibam | Co-Si-Tb | 0.002562 | 0 | null | 0.00184 | 2,524.294799 | 146.78334 |
[
[
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[
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[
0.02... | [
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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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49,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003741567> | P2/m | Au-In-Y | 0.077946 | null | null | 0.000479 | 1,259.2476 | 85.893852 |
[
[
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0,
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[
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[
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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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] | [
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49,
49,
79,
79,
79,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003528074> | C2/m | Au-In-Y | 0.047019 | null | null | -0.000125 | 1,196.320744 | 91.81707 |
[
[
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[
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[
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[
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[
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],
[
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1.2... | [
[
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[
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[
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] | [
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63,
15,
15,
79,
79
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1,
1,
1
] | mp-22783 | P6_3/mmc | Au-Eu-P | 0 | 0 | null | null | 2,174.287282 | 68.903923 |
[
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79,
79,
79
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1,
1
] | alex<agm002305968> | P2_13 | Au-Eu-P | 0.057102 | null | null | 0.098436 | 2,174.287282 | 60.246529 |
[
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63,
63,
15,
15,
15,
79,
79,
79
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1,
1,
1
] | alex<agm002350448> | P-62m | Au-Eu-P | 0.082605 | null | null | 0.109916 | 2,174.287282 | 73.93602 |
[
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15,
79
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1,
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[
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[
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] | [
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63,
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79
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1,
1,
1
] | alex<agm001218553> | P4/mmm | Au-Eu-P | 0.063575 | null | null | 0.138253 | 2,438.779449 | 51.695412 |
[
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63,
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79
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1,
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] | alex<agm001095474> | Fm-3m | Au-Eu-P | 0.031606 | null | null | 0.139829 | 2,438.779449 | 55.975147 |
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[
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63,
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79
] | [
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1,
1
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[
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13
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1,
1,
1
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[
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1.3984064755198191... | [
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27,
14,
14,
14
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1,
1,
1
] | mp-1069044 | I4mm | Co-Si-Tb | 0 | 0 | null | 0.000002 | 2,436.306049 | 123.051643 |
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[
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] | [
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15,
79
] | [
1,
1,
1
] | alex<agm001957439> | R-3m | Au-Eu-P | 0 | null | null | 0.119852 | 2,438.779449 | 38.623943 |
[
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] | mp-22724 | P2_1 | Ce-F-Zr | 0 | 0.1854 | null | null | 2,390.766747 | 30.591713 |
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[
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1.569... | [
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41,
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77
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1,
1,
1
] | mp-22287 | Pnma | Ge-Ir-Nb | 0.036025 | 0 | 223.747043 | 0.000023 | 7,560.211568 | 210.961868 |
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] | [
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77
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1,
1,
1
] | mp-2230949 | C2/m | Mg-Mo-O-Tb | 0.041923 | 0.7596 | null | 0.018704 | 2,983.407258 | 138.185852 |
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8,
8,
8,
8,
8,
8,
8
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1,
1
] | alex<agm004968828> | P2_1/c | Mg-Mo-O-Tb | 0.010184 | null | null | 0.016369 | 2,909.55412 | 148.793365 |
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2.0... | [
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1,
1,
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] | mp-23111 | Cmcm | Bi-Mg-O-V | 0.007843 | 3.1885 | null | 0.000011 | 3,706.506319 | 73.605743 |
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[
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25,
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1,
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] | mp-2240029 | P1 | B-Mg-Mn-O | 0.052827 | 2.5246 | null | 0.080718 | 1,196.077331 | 88.192337 |
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4.08... | [
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14
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1,
1
] | alex<agm002240856> | Cmmm | Co-Si-Tb | 0.019189 | null | null | 0.000371 | 2,436.306049 | 123.682579 |
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] | alex<agm002256785> | P-1 | B-Mg-Mn-O | 0.069593 | null | null | 0.085062 | 1,196.077331 | 105.130219 |
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1,
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] | mp-23137 | Fm-3m | Ba-Bi-O-Y | 0.009141 | 1.8237 | 114.840206 | -0 | 3,238.027429 | 113.618431 |
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1,
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] | mp-22294 | Immm | Ba-Eu-Ni-O | 0 | 0 | null | null | 2,389.996541 | 116.893608 |
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1,
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] | mp-2228946 | P-1 | H-Mg-O-P-V | 0.012641 | 1.3596 | null | null | 2,167.251038 | 108.176979 |
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] | mp-22854 | P2_1/m | I-Pr | 0 | 0.1283 | null | 0.003256 | 4,277.17306 | 7.415333 |
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[
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] | mp-862800 | P6_3/mmc | I-Pr | 0.033016 | 1.9493 | 2.71118 | null | 4,340.771983 | 8.643061 |
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53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002216869> | P2_1/m | I-Pr | 0.008156 | null | null | 0.000008 | 4,340.771983 | 5.637753 |
[
[
2.185383795908749,
3.792099370526927,
2.5267880075000004
],
[
9.760947661423386e-10,
4.0731264043349915,
7.5803640225
],
[
1.2960794248701725e-9,
5.408384548023706,
4.373952919629146
],
[
2.185383795588764,
2.456841226838211,
5.733199110370855
],
[
... | [
[
4.37076759,
0,
2.6763232694552456e-16
],
[
-2.1853837931151565,
7.865225774861917,
4.998512546081073e-16
],
[
0,
0,
10.10715203
]
] | [
59,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002154552> | Cmcm | I-Pr | 0 | null | null | 0 | 4,340.771983 | 5.474982 |
[
[
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2.3216777148697707,
6.7492103554499625
],
[
3.7965577317311343,
4.6584635966011545,
5.407854737868366
],
[
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4.453010256842146,
5.5089900019756595
],
[
5.776642222950798,
2.52713105462878,
4.167634357538859
],
[
... | [
[
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0,
2.682711288848218
],
[
3.796557693352804,
6.980141311470926,
1.341355644470111
],
[
0,
0,
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]
] | [
59,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002374491> | C2/m | I-Pr | 0.003124 | null | null | 0 | 4,340.771983 | 5.186357 |
[
[
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6.878044893090228
],
[
0.5881957354961285,
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],
[
3.6927786624599532,
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3.4419713681761475
],
[
2.0944449929117073,
1.782203961535314,
11.50124602119943
],
[
... | [
[
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0,
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],
[
1.5774048071820441,
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3.077285822566784
],
[
0,
0,
11.0310307
]
] | [
59,
59,
59,
59,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm003287896> | C2/m | I-Pr | 0.063737 | null | null | 0 | 4,076.882643 | 7.590693 |
[
[
1.9947915,
0,
4.550988580929
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[
-1.2214575127206737e-16,
1.9947915,
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],
[
0,
0,
0
],
[
1.9947914999999998,
1.9947915,
2.4429150254413474e-16
],
[
-1.2214575127206737e-16,
1.9947915,
5.434448203494001
],
[
1.994... | [
[
3.989583,
0,
2.4429150254413474e-16
],
[
-2.4429150254413474e-16,
3.989583,
2.4429150254413474e-16
],
[
0,
0,
6.665859
]
] | [
65,
65,
27,
27,
14,
14
] | [
1,
1,
1
] | mp-21203 | P4/nmm | Co-Si-Tb | 0 | 0 | null | -0.000003 | 2,764.34305 | 120.198502 |
[
[
1.2531799652571267,
0.7582384586894614,
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],
[
-1.2531799652571274,
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],
[
0.4558479670515858,
-2.1916103144119488,
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],
[
-0.45584796705158503,
2.19161031441195,
-2.2811972076211076... | [
[
-2.110959285950276,
3.5719777002004935,
-0.05047500203340094
],
[
4.091602580884183,
0,
-0.6902969242300482
],
[
-1.9806432949339072,
-3.5719777002004935,
-10.88947147373655
]
] | [
59,
59,
53,
53
] | [
1,
1,
1
] | alex<agm002281055> | C2/m | I-Pr | 0.096411 | null | null | 0.009686 | 3,905.555772 | 8.489187 |
[
[
0,
0,
-4.83901498
],
[
0,
0,
0
],
[
-1.9616817400000002,
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-2.4195074900000004
],
[
-1.9616817400000002,
1.1325774806533733,
-7.25852247
]
] | [
[
-1.9616817400000004,
-3.3977324419601205,
-4.804734527673621e-16
],
[
-1.9616817399999995,
3.3977324419601205,
2.4023672638368104e-16
],
[
0,
0,
-9.67802996
]
] | [
59,
59,
53,
53
] | [
1,
1,
1
] | alex<agm002154649> | P6_3/mmc | I-Pr | 0.036572 | null | null | -0 | 3,905.555772 | 15.298261 |
[
[
-0.2477296473205471,
2.1487241975041176,
1.094855907088478
],
[
-0.7431889419616413,
6.446172592512353,
8.342924102911523
],
[
4.2101178980273755,
6.547883913533665,
5.67622924647417
],
[
1.120329728985216,
5.044229238749873,
0.9768174037478081
],
[
... | [
[
6.63367943,
0,
4.061957140259569e-16
],
[
-0.9909185892821883,
8.59489679001647,
5.297718245925521e-16
],
[
0,
0,
9.43778001
]
] | [
59,
59,
53,
53,
53,
53,
53,
53,
53,
53
] | [
1,
1,
1
] | alex<agm002341087> | P2/c | I-Pr | 0.015003 | null | null | -0.000007 | 4,430.634425 | 4.585565 |
[
[
2.220446049250313e-16,
7.802220081266815,
9.731156547232451e-17
],
[
-2.7222682023529193e-16,
2.6007400270889383,
4.577999468402538e-16
],
[
0,
0,
0
]
] | [
[
1.226000606171916,
3.467653369451918,
2.1234953400000003
],
[
1.226000606171916,
3.467653369451918,
-2.1234953399999994
],
[
-2.4520012123438315,
3.467653369451918,
0
]
] | [
3,
3,
34
] | [
1,
1,
1
] | mp-2286 | Fm-3m | Li-Se | 0 | 2.96 | 33.694563 | null | 2,243.902544 | 35.865273 |
[
[
2.0901265478461815,
1.2094901575240262,
-6.489380757436203
],
[
0.005616052592977448,
2.414842414550515,
-3.001955202436203
],
[
-2.080064398324121,
3.620871189494907,
-4.7625005973654995
],
[
4.175806998763279,
0.00346138257963407,
-1.2750750423654982
... | [
[
-2.086050439560841,
3.6243325720745414,
2.5606097305663395e-16
],
[
4.18179304,
0,
2.5606097305663395e-16
],
[
0,
0,
-6.97485111
]
] | [
3,
3,
3,
3,
34,
34
] | [
1,
1,
1
] | alex<agm003203369> | P6_3mc | Li-Se | 0.079719 | null | null | 0.000008 | 2,243.902544 | 31.20714 |
[
[
2.0879702953527133,
2.9957782530363795,
5.11929198110523
],
[
2.087970315562587,
1.3675451633306075,
0.5374675313469776
],
[
9.00755597313407e-10,
2.189571116301488,
6.986053501009858
],
[
2.1110628900364147e-8,
0.5613380265957161,
2.4042290512516047
]... | [
[
4.17594063,
0,
2.557026162979441e-16
],
[
-2.087970313536658,
3.5571162796320954,
-0.8090920476431651
],
[
0,
0,
8.33261308
]
] | [
3,
3,
3,
3,
34,
34
] | [
1,
1,
1
] | alex<agm003203366> | C2/m | Li-Se | 0.089965 | null | null | -0 | 2,243.902544 | 32.054581 |
[
[
-0.36065277696995074,
1.398665409792132,
3.3939050896747713
],
[
2.3287458976296502,
2.2172956301198976,
-0.03671482918215327
],
[
1.8978496031598513,
0.12339297098530927,
3.5143251304695826
],
[
0.0702435174998485,
3.4925680689267207,
-0.157134869976964... | [
[
4.40586026004066,
0,
-0.6839157990428177
],
[
-2.43776713938096,
3.61596103991203,
-1.2685175104645643
],
[
0,
0,
5.30962357
]
] | [
3,
3,
34,
34
] | [
1,
1,
1
] | alex<agm002095712> | P-1 | Li-Se | 0.026131 | null | null | 0.000001 | 2,085.845334 | 31.866196 |
[
[
0.229603720825131,
4.84411135999615,
7.967184138005657
],
[
2.912122705825131,
6.258724405003851,
0.26334202199434376
],
[
5.135434249174869,
1.1431661049961497,
4.378605101994343
],
[
2.4529152641748686,
2.5577791500038507,
3.8519210580056575
],
[
... | [
[
5.36503797,
0,
3.285138288632257e-16
],
[
-4.532350760355335e-16,
7.40189051,
4.532350760355335e-16
],
[
0,
0,
8.23052616
]
] | [
3,
3,
3,
3,
3,
3,
3,
3,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | alex<agm004464714> | P2_12_12_1 | Li-Se | 0.043791 | null | null | -0 | 2,085.845334 | 26.618029 |
[
[
-2.04885715,
-1.18290822708359,
-4.053623962500001
],
[
-2.04885715,
1.1829082270835896,
-1.3512079875
],
[
0,
0,
0
],
[
0,
0,
-2.702415975
]
] | [
[
-2.0488571500000003,
-3.5487246812507682,
-5.018252701315337e-16
],
[
-2.0488571499999995,
3.5487246812507682,
2.5091263506576683e-16
],
[
0,
0,
-5.40483195
]
] | [
3,
3,
34,
34
] | [
1,
1,
1
] | alex<agm002095713> | P6_3/mmc | Li-Se | 0.063914 | null | null | 0 | 2,085.845334 | 39.988426 |
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