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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57,
79,
79,
79,
79
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1,
1
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[
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77,
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77
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1,
1
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[
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77,
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77
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1,
1
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[
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[
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77,
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77
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1,
1,
1
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[
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[
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[
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[
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77,
77,
77,
77,
77,
77,
77
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1,
1,
1
] | alex<agm003218352> | Pnma | Ir-Zn | 0.042434 | null | null | 0.000917 | 8,366.509672 | 268.434906 |
[
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77,
77,
77,
77,
77
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1,
1,
1
] | alex<agm003197702> | Cm | Ir-Zn | 0.054054 | null | null | 0.000123 | 8,641.210372 | 289.134308 |
[
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[
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[
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77,
77,
77,
77,
77
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1,
1,
1
] | alex<agm002360211> | C2/m | Ir-Zn | 0.045327 | null | null | -0.00003 | 8,641.210372 | 292.904694 |
[
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[
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[
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[
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[
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] | [
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77,
77,
77,
77,
77
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1,
1,
1
] | alex<agm003197700> | P4/mmm | Ir-Zn | 0.028548 | null | null | 0 | 8,641.210372 | 300.448547 |
[
[
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[
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[
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77,
77,
77,
77,
77,
77,
77,
77
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1,
1,
1
] | alex<agm002360664> | I4/mmm | Ir-Zn | 0.067772 | null | null | -0.000093 | 8,806.236928 | 303.0784 |
[
[
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[
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] | [
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77,
77,
77,
77
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1,
1,
1
] | alex<agm003197698> | Cm | Ir-Zn | 0.03069 | null | null | 0 | 8,053.090745 | 247.837616 |
[
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[
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[
2.5559964... | [
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[
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30,
77,
77,
77,
77
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1,
1,
1
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[
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[
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[
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] | [
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77,
77
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1,
1,
1
] | alex<agm003158218> | P-3m1 | Ir-Zn | 0.054225 | null | null | 0 | 8,053.090745 | 251.998627 |
[
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[
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] | [
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77,
77
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1,
1,
1
] | alex<agm003158219> | I4/mmm | Ir-Zn | 0.057487 | null | null | -0 | 8,053.090745 | 246.654282 |
[
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[
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30,
30,
30,
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77
] | [
1,
1,
1
] | alex<agm003261686> | Fm-3m | Ir-Zn | 0.06076 | null | null | -0 | 4,028.910903 | 118.000771 |
[
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[
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[
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4.46758372932230... | [
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77,
77,
77,
77,
77,
77,
77
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1,
1,
1
] | alex<agm002360663> | Fm-3m | Ir-Zn | 0 | null | null | 0.000002 | 8,766.216278 | 312.575592 |
[
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[
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[
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] | [
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30,
30,
30,
77,
77,
77
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1,
1,
1
] | alex<agm003261685> | Cmmm | Ir-Zn | 0.038088 | null | null | -0.000084 | 6,494.340575 | 172.744354 |
[
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30,
30,
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77,
77,
77
] | [
1,
1,
1
] | alex<agm003291210> | C2/m | Ir-Zn | 0.022658 | null | null | -0.00012 | 5,913.369756 | 154.771942 |
[
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[
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[
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6.93698... | [
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[
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] | [
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57,
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79
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1,
1
] | alex<agm003196037> | P4/mmm | Au-La | 0.033933 | null | null | 0.00065 | 2,636.02623 | 31.473694 |
[
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[
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] | [
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77,
77,
77,
77
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1,
1,
1
] | alex<agm003193629> | I4/m | Ir-Zn | 0.029286 | null | null | -0.000015 | 8,535.505474 | 286.626526 |
[
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[
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] | [
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30,
77,
77
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1,
1
] | alex<agm003287407> | C2/m | Ir-Zn | 0.074259 | null | null | 0.000096 | 6,666.851571 | 186.013458 |
[
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[
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30,
30,
30,
30,
30,
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77
] | [
1,
1,
1
] | alex<agm003267092> | I4/mmm | Ir-Zn | 0.080549 | null | null | 0.000027 | 3,834.288857 | 109.02829 |
[
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1,
1
] | mp-1207727 | Cmce | Sb-Si-Y | 0 | 0 | null | null | 2,741.009869 | 66.735519 |
[
[
0,
0,
0
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[
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[
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[
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1.2026393696547177,
4.337975029615049
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[
2.590516928314846,
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2.3... | [
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[
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0,
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[
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] | [
55,
26,
26,
15,
15
] | [
1,
1,
1
] | mp-1207125 | I4/mmm | Cs-Fe-P | 0 | 0 | null | 0.000949 | 4,142.098119 | 53.341923 |
[
[
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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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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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22,
25,
25,
25,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | mp-1208338 | P6_222 | Mn-Sn-Ti | 0.01634 | 0 | null | 0.019825 | 1,619.021385 | 73.477676 |
[
[
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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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] | [
22,
22,
22,
22,
25,
25,
50,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002321869> | P2/m | Mn-Sn-Ti | 0.09579 | null | null | 0.001496 | 1,624.556222 | 84.25518 |
[
[
0,
5.316544773607873,
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[
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[
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[
0,
0,
0
]
] | [
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[
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0
]
] | [
22,
25,
25,
50
] | [
1,
1,
1
] | alex<agm002191204> | Fm-3m | Mn-Sn-Ti | 0.066113 | null | null | 0.035188 | 1,679.489862 | 158.204636 |
[
[
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[
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[
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[
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4.243558131351379,
5.066422294871381
... | [
[
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0,
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[
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[
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0,
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] | [
57,
57,
57,
57,
57,
79
] | [
1,
1,
1
] | alex<agm003196038> | Cm | Au-La | 0.045322 | null | null | 0.000026 | 2,636.02623 | 31.119701 |
[
[
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0,
1.0372759368495521e-16
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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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[
0,
0,
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] | [
22,
25,
25,
50
] | [
1,
1,
1
] | alex<agm001228937> | P4/mmm | Mn-Sn-Ti | 0.088658 | null | null | 0.044526 | 1,679.489862 | 144.354553 |
[
[
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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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[
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] | [
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22,
22,
22,
22,
22,
25,
50,
50
] | [
1,
1,
1
] | alex<agm002358614> | P-62m | Mn-Sn-Ti | 0.021183 | null | null | 0.000014 | 1,618.958534 | 105.619095 |
[
[
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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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1.3214... | [
[
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[
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[
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0,
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] | [
22,
22,
25,
25,
50,
50
] | [
1,
1,
1
] | alex<agm002322435> | P6_3/mmc | Mn-Sn-Ti | 0.082001 | null | null | 0.048658 | 1,649.602089 | 103.546242 |
[
[
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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,
0,
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] | [
22,
22,
22,
22,
25,
25,
25,
25,
50,
50,
50,
50
] | [
1,
1,
1
] | alex<agm002322436> | Pnma | Mn-Sn-Ti | 0.082734 | null | null | 0.030786 | 1,649.602089 | 104.547127 |
[
[
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[
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[
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[
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-5.892188085983... | [
[
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0,
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[
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[
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] | [
22,
22,
22,
22,
22,
22,
22,
22,
25,
50,
50
] | [
1,
1,
1
] | alex<agm003526408> | Immm | Mn-Sn-Ti | 0.043837 | null | null | 0.004813 | 1,616.270851 | 116.49456 |
[
[
0,
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4.905502926089155e-16
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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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]
] | [
22,
25,
25,
25,
25,
50
] | [
1,
1,
1
] | alex<agm001186287> | F-43m | Mn-Sn-Ti | 0.058236 | null | null | 0.041692 | 1,713.764215 | 175.339127 |
[
[
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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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] | [
21,
21,
21,
21,
21,
21,
52,
52,
77
] | [
1,
1,
1
] | mp-1206893 | P-62m | Ir-Sc-Te | 0.090693 | 0 | null | 0.002151 | 5,875.269888 | 71.936012 |
[
[
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0
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[
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[
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[
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[
-2.1264191100000005,
1.2276886455684644,
-5.07... | [
[
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[
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[
0,
0,
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] | [
57,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-1206998 | P-3m1 | Al-La-Si | 0.003646 | 0 | null | -0.000171 | 2,171.305884 | 66.331032 |
[
[
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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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3.8... | [
[
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[
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0,
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[
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] | [
57,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002133684> | I4/mmm | Al-La-Si | 0.027891 | null | null | -0.000035 | 2,171.305884 | 64.653542 |
[
[
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[
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[
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[
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[
-2.101952595,
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[
-2.101952595,
-1.21356289... | [
[
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[
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[
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0,
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] | [
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57,
57,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-1211155 | P-3m1 | Al-La-Si | 0.006928 | 0 | null | null | 2,262.493596 | 69.558167 |
[
[
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[
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[
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[
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-5.325002592822204... | [
[
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[
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0,
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],
[
0,
0,
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]
] | [
57,
57,
57,
79,
79
] | [
1,
1,
1
] | alex<agm005407889> | R-3m | Au-La | 0.096504 | null | null | -0.000093 | 2,079.510207 | 52.985176 |
[
[
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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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[
-0.33076608142589853,
4.145547788046106,
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]
] | [
57,
57,
13,
13,
14,
14
] | [
1,
1,
1
] | mp-1222884 | I4_1md | Al-La-Si | 0 | 0 | null | null | 2,503.829017 | 73.769249 |
[
[
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[
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],
[
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],... | [
[
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],
[
-0.3276728678601325,
4.142828992405878,
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]
] | [
57,
57,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm003610590> | I-4m2 | Al-La-Si | 0.028795 | null | null | -0.000025 | 2,503.829017 | 77.517693 |
[
[
0,
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0
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[
-2.13684542,
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[
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1.2337082784536193,
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] | [
[
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[
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[
0,
0,
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]
] | [
57,
13,
14
] | [
1,
1,
1
] | alex<agm002250521> | P-6m2 | Al-La-Si | 0.010261 | null | null | 0.000006 | 2,503.829017 | 76.401657 |
[
[
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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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] | [
57,
57,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | mp-5330 | P-3m1 | Al-La-Si | 0.006323 | 0 | null | -0 | 2,313.627411 | 71.636581 |
[
[
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[
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[
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[
3.25326... | [
[
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[
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4.61008401,
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],
[
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0,
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] | [
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57,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002197632> | Cmcm | Al-La-Si | 0.095288 | null | null | -0.000195 | 2,313.627411 | 68.590469 |
[
[
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[
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],
... | [
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0,
2.672925750210073e-16
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[
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4.40917587,
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],
[
0,
0,
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]
] | [
57,
57,
13,
13,
13,
14
] | [
1,
1,
1
] | alex<agm003412052> | Pmm2 | Al-La-Si | 0.017257 | null | null | 0.000001 | 2,508.120623 | 66.58107 |
[
[
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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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7.12593853,
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[
0,
0,
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]
] | [
57,
57,
57,
57,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002135394> | P4/mbm | Al-La-Si | 0.068557 | null | null | 0.000081 | 2,616.238231 | 63.827168 |
[
[
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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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57,
57,
57,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002253024> | C2/m | Al-La-Si | 0.083032 | null | null | 0.000011 | 2,616.238231 | 65.462135 |
[
[
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[
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[
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[
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1.4331117201... | [
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[
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] | [
57,
57,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002135395> | Immm | Al-La-Si | 0.073262 | null | null | 0.000866 | 2,616.238231 | 71.561325 |
[
[
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[
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[
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0.21543163040160937,
-5.0754395169543... | [
[
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[
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[
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]
] | [
57,
57,
13,
14
] | [
1,
1,
1
] | alex<agm003176765> | Imm2 | Al-La-Si | 0.066618 | null | null | -0.000001 | 2,752.60309 | 55.20647 |
[
[
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[
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[
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[
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[
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1.5148031648848843,... | [
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[
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] | [
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57,
57,
79,
79
] | [
1,
1,
1
] | alex<agm003193301> | I4/mmm | Au-La | 0.051823 | null | null | 0.000585 | 2,079.510207 | 47.716816 |
[
[
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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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57,
13,
14
] | [
1,
1,
1
] | alex<agm003186938> | Amm2 | Al-La-Si | 0 | null | null | 0.003788 | 2,752.60309 | 55.341286 |
[
[
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[
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[
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[
3.094756... | [
[
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0,
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[
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[
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] | [
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57,
57,
57,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm003629074> | P2_1/m | Al-La-Si | 0.001853 | null | null | 0.001383 | 2,752.60309 | 51.862194 |
[
[
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[
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[
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[
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3.22089443115... | [
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[
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[
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0,
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] | [
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57,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002134056> | C2/m | Al-La-Si | 0.092924 | null | null | -0.000088 | 2,406.039131 | 72.399223 |
[
[
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[
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[
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[
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[
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3.429736713450... | [
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[
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[
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0,
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] | [
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57,
57,
13,
13,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003338337> | C2/m | Al-La-Si | 0.073841 | null | null | 0.000005 | 2,500.981491 | 67.551971 |
[
[
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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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57,
57,
57,
57,
57,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm003713958> | P-1 | Al-La-Si | 0.084252 | null | null | -0.000141 | 2,854.885888 | 48.534668 |
[
[
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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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57,
13,
13,
13,
13,
13,
13,
14,
14,
14,
14,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm003334313> | Cmce | Al-La-Si | 0.035239 | null | null | 0.000001 | 2,238.391002 | 75.63485 |
[
[
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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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2.86793998
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[
1.01388870964573... | [
[
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[
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2.867939980000001
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[
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] | [
57,
13,
13,
13,
14,
14
] | [
1,
1,
1
] | alex<agm002134055> | P6/mmm | Al-La-Si | 0.086901 | null | null | 0.000008 | 2,056.808708 | 70.582161 |
[
[
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[
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[
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[
2.93845... | [
[
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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,
26,
26,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | mp-1207418 | Pnma | As-Fe-Zr | 0.004433 | 0 | null | 0.017118 | 2,770.620918 | 166.565033 |
[
[
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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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] | [
40,
40,
40,
26,
26,
26,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002150117> | P-62m | As-Fe-Zr | 0.029351 | null | null | 0.029773 | 2,770.620918 | 158.681229 |
[
[
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[
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[
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2.5096917306086026e-34,
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... | [
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0,
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[
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] | [
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40,
26,
26,
33,
33
] | [
1,
1,
1
] | alex<agm002150116> | I4/mmm | As-Fe-Zr | 0.026955 | null | null | 0.044243 | 2,770.620918 | 150.827774 |
[
[
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[
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[
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[
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[
0.414672437667... | [
[
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[
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[
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0,
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] | [
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57,
57,
79,
79
] | [
1,
1,
1
] | alex<agm005416015> | C2/m | Au-La | 0.066907 | null | null | 0.000379 | 2,079.510207 | 45.158188 |
[
[
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[
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[
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[
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-1.0516602784118275e-16,
4.436948665... | [
[
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[
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] | [
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40,
40,
40,
40,
40,
26,
33,
33
] | [
1,
1,
1
] | alex<agm002150093> | P-62m | As-Fe-Zr | 0.013916 | null | null | 0.000003 | 2,789.588812 | 122.86689 |
[
[
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[
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[
2.8068... | [
[
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[
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[
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] | [
40,
40,
40,
40,
26,
26,
33,
33
] | [
1,
1,
1
] | alex<agm002211893> | P2_1/m | As-Fe-Zr | 0.092989 | null | null | 0.000237 | 2,720.927441 | 136.850433 |
[
[
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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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40,
40,
40,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002150092> | P6_3/mmc | As-Fe-Zr | 0.089594 | null | null | 0.014884 | 2,967.825727 | 143.112106 |
[
[
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[
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[
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[
-1.1838214346063854e... | [
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[
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3.86665424,
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[
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] | [
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40,
26,
26,
33,
33,
33,
33
] | [
1,
1,
1
] | alex<agm002372303> | P4/nmm | As-Fe-Zr | 0.096707 | null | null | 0.026343 | 3,080.837365 | 138.206726 |
[
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[
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[
3.35755467750... | [
[
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[
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7.1137776,
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[
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0,
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] | [
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51,
51,
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77
] | [
1,
1,
1
] | mp-1207694 | Pnma | Ir-Sb-Tm | 0.000186 | 0 | null | null | 5,563.869083 | 120.647392 |
[
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[
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0,
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[
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[
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[
-2.27509833,
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],
... | [
[
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[
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[
0,
0,
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] | [
69,
69,
51,
51,
77,
77
] | [
1,
1,
1
] | alex<agm002238349> | P6_3mc | Ir-Sb-Tm | 0.060721 | null | null | -0.000118 | 5,563.869083 | 114.207451 |
[
[
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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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0
]
] | [
69,
51,
77
] | [
1,
1,
1
] | alex<agm002238350> | F-43m | Ir-Sb-Tm | 0.02673 | null | null | 0.000146 | 5,563.869083 | 123.953178 |
[
[
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[
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[
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[
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[
2.0... | [
[
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0,
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[
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[
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] | [
69,
69,
69,
69,
69,
69,
51,
51,
77
] | [
1,
1,
1
] | alex<agm002238197> | P-62m | Ir-Sb-Tm | 0.03791 | null | null | -0.000006 | 3,946.147962 | 64.854919 |
[
[
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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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[
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[
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0
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] | [
24,
32,
44,
44
] | [
1,
1,
1
] | mp-1206594 | Fm-3m | Cr-Ge-Ru | 0 | 0 | null | 0.036821 | 6,023.451562 | 238.310989 |
[
[
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[
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[
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[
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[
1.42242875,... | [
[
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0,
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[
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[
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] | [
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40,
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40,
40,
40,
40,
40,
40,
40,
13,
13,
13,
13,
13,
13,
7,
7
] | [
1,
1,
1
] | mp-1207406 | P6_3/mcm | Al-N-Zr | 0.043585 | 0 | null | -0.000001 | 2,311.606373 | 128.385849 |
[
[
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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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22,
22,
22
] | [
1,
1,
1
] | alex<agm001827696> | Pmm2 | Ti-Zr | 0.053802 | null | null | -0.00004 | 1,988.476525 | 115.276207 |
[
[
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[
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0.35458125812689... | [
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[
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0,
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] | [
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3,
20,
12
] | [
1,
1,
1
] | alex<agm003173624> | Imm2 | Ca-Li-Mg | 0.072313 | null | null | -0.000001 | 1,668.356226 | 23.863188 |
[
[
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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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57,
57,
79,
79,
79,
79,
79
] | [
1,
1,
1
] | alex<agm003261054> | Cmmm | Au-La | 0.095387 | null | null | 0.000017 | 1,624.383665 | 64.444489 |
[
[
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[
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[
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[
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-13.14271506093... | [
[
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[
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] | [
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40,
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40,
13,
13,
7,
7
] | [
1,
1,
1
] | mp-4678 | P6_3/mmc | Al-N-Zr | 0.025155 | 0 | 141.828572 | 0.000005 | 2,275.144318 | 140.438049 |
[
[
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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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0,
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] | [
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40,
13,
7
] | [
1,
1,
1
] | alex<agm001973485> | R-3m | Al-N-Zr | 0.077149 | null | null | 0.000038 | 2,275.144318 | 139.344147 |
[
[
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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,
40,
40,
13,
7
] | [
1,
1,
1
] | alex<agm003769606> | R-3 | Al-N-Zr | 0.091243 | null | null | 0.001483 | 2,476.626629 | 106.469391 |
[
[
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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,
40,
40,
40,
40,
13,
13,
7,
7,
7,
7
] | [
1,
1,
1
] | alex<agm003454941> | Cmcm | Al-N-Zr | 0.038745 | null | null | 0.000289 | 2,357.083108 | 145.385117 |
[
[
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[
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[
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[
1.32463736... | [
[
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[
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[
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0,
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] | [
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70,
70,
70,
70,
70,
1,
1,
1,
1,
82,
82
] | [
1,
1,
1
] | mp-1207559 | Cmcm | H-Pb-Yb | 0.045029 | 0 | null | null | 2,729.144179 | 46.041401 |
[
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[
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[
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[
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[
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-3.69605021067812... | [
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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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44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | mp-1209548 | I4/m | O-Rb-Ru | 0 | 0 | null | 0.000057 | 6,169.304063 | 142.608597 |
[
[
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[
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[
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[
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-3.6005282873638635,
-1.4364459269094654... | [
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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,
37,
44,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003658882> | I4 | O-Rb-Ru | 0 | null | null | 0.009503 | 5,545.17857 | 30.104721 |
[
[
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[
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[
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[
-4.947037517221535,
-1.4507597316910028,
-2.666927... | [
[
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[
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0,
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[
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] | [
37,
37,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003440284> | I-42m | O-Rb-Ru | 0.035424 | null | null | 0.009745 | 5,554.031628 | 6.871724 |
[
[
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[
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[
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[
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1.5065761972845613... | [
[
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[
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[
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0,
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] | [
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37,
37,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002387569> | I4/mmm | O-Rb-Ru | 0.053485 | null | null | 0.005988 | 5,644.467116 | 27.666677 |
[
[
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[
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[
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[
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] | [
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37,
37,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002364147> | C2 | O-Rb-Ru | 0.003154 | null | null | 0.005466 | 5,644.467116 | 26.403593 |
[
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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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] | [
72,
72,
4,
4
] | [
1,
1,
1
] | mp-1018057 | Cmcm | Be-Hf | 0.059088 | 0 | null | 0.001864 | 2,667.290176 | 128.458817 |
[
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[
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[
3... | [
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[
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[
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0,
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] | [
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37,
37,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003555539> | Pmn2_1 | O-Rb-Ru | 0 | null | null | 0.005161 | 5,644.467116 | 19.009001 |
[
[
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[
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... | [
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[
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] | [
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37,
37,
37,
44,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003597200> | I-42m | O-Rb-Ru | 0.085677 | null | null | 0.000194 | 5,704.408501 | 13.018983 |
[
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[
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-8.366369433311052... | [
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[
0,
0,
-6.93446447
]
] | [
37,
37,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002228773> | R-3m | O-Rb-Ru | 0.039758 | null | null | -0.000001 | 5,736.287393 | 53.702682 |
[
[
4.440892098500626e-16,
8.839193008989271,
2.5776237666530474e-15
],
[
8.881784197001252e-16,
13.258789513483908,
1.9549456981016176e-15
],
[
1.041708886145507,
5.15619592191041,
1.8042927175000025
],
[
-2.083417772291012,
5.156195921910409,
3.03376838151... | [
[
2.0834177722910128,
5.892795339326181,
3.608585435000001
],
[
2.0834177722910128,
5.892795339326181,
-3.6085854349999993
],
[
-4.166835544582025,
5.892795339326181,
0
]
] | [
37,
37,
44,
44,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003497155> | Fd-3m | O-Rb-Ru | 0.0382 | null | null | -0.000572 | 5,677.531685 | 75.260605 |
[
[
1.4905271124999997,
4.883827766366181,
1.2702538807800818
],
[
4.4715813375,
3.1316532438806246,
0.042597831042727054
],
[
4.4715813375,
1.1093900455827643,
2.9288769762281683
],
[
1.4905271124999997,
2.8615645680683213,
4.156533025965523
],
[
4.... | [
[
5.96210845,
0,
3.6507385147309433e-16
],
[
-3.6697875049980903e-16,
5.993217811948946,
-2.1773505529917507
],
[
0,
0,
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]
] | [
37,
37,
37,
37,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003435570> | Cmcm | O-Rb-Ru | 0.087064 | null | null | 0.017556 | 5,806.720733 | 41.774647 |
[
[
1.4747955899999996,
6.076989721655743,
3.294286127215363
],
[
1.4747955899999998,
3.0642189155976896,
0.7968797567378962
],
[
1.4747955899999996,
6.621499070261572,
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[
4.42438677,
1.3512782284329876,
2.863302648825013
],
[
... | [
[
5.89918236,
0,
3.612207397380265e-16
],
[
-4.548502284142518e-16,
7.428267950088731,
-1.4017877639596241
],
[
0,
0,
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]
] | [
37,
37,
37,
37,
37,
37,
44,
44,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003542553> | Cmcm | O-Rb-Ru | 0 | null | null | 0.006039 | 5,847.461327 | 22.53043 |
[
[
1.9685882399389298,
1.2159679454340966,
-3.108533740377399
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[
3.623864895838054,
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0.3917993342295586
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[
0.12199422059509721,
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[
3.9780199607417095,
-0.8506916082046989,
-2.49643943839985... | [
[
2.216708937851334,
5.063282478624124,
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[
3.310553311798249,
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0.8865394792139161
],
[
0,
0,
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]
] | [
37,
37,
44,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm003468460> | I4mm | O-Rb-Ru | 0.001913 | null | null | 0.000001 | 5,324.31323 | 18.592546 |
[
[
1.5986920875050346,
-1.3619484576630119,
4.010398945
],
[
0,
0,
0
],
[
3.197384175010069,
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1.0004960557822029e-16
],
[
3.9192184925934224,
1.3619484576630114,
1.810757436505405
],
[
2.4044396211365875,
-2.8819132806265677,... | [
[
0.8768577699216806,
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],
[
5.517910580098458,
0,
-2.1996415084945955
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[
-0.8768577699216806,
5.447793830652045,
5.821156381505405
]
] | [
37,
37,
44,
44,
8,
8,
8,
8,
8,
8,
8,
8
] | [
1,
1,
1
] | alex<agm002173671> | I4_1/a | O-Rb-Ru | 0 | null | null | 0.008185 | 5,401.893704 | 16.459671 |
[
[
0,
0,
0
],
[
1.1292443642078591,
-0.9726764881875105,
2.9338052849999996
],
[
2.8048773461558474,
0.9726764881875103,
1.419531384350274
],
[
1.2886120321074617,
1.496034799421682,
3.347846498830441
],
[
2.645509678256245,
-1.496034799421682,
... | [
[
0.5828557464677294,
-3.890705952750041,
1.5142739006497263
],
[
3.934121710363707,
0,
-1.5142739006497263
],
[
-0.5828557464677294,
3.890705952750041,
4.3533366693502735
]
] | [
70,
30,
30,
14,
14
] | [
1,
1,
1
] | mp-1206961 | I4/mmm | Si-Yb-Zn | 0 | 0 | null | 0.000001 | 2,336.337351 | 73.488625 |
[
[
3.2900845799999994,
7.2775492569192455,
1.5324362429348066
],
[
1.09669486,
0.00030261308075459997,
5.849969867065194
],
[
3.2900845799999994,
3.6386233219192454,
2.158766812065194
],
[
1.0966948599999997,
3.6392285480807547,
5.223639297934806
],
[
... | [
[
4.38677944,
0,
2.6861276998807093e-16
],
[
-4.456398998632039e-16,
7.27785187,
4.456398998632039e-16
],
[
0,
0,
7.38240611
]
] | [
70,
70,
70,
70,
30,
30,
30,
30,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002242842> | Pnma | Si-Yb-Zn | 0 | null | null | -0.000382 | 2,584.230559 | 59.182938 |
[
[
1.560701885,
1.560701885,
1.5607018850000003
],
[
0,
0,
0
]
] | [
[
3.12140377,
0,
1.9113085678884907e-16
],
[
-1.9113085678884907e-16,
3.12140377,
1.9113085678884907e-16
],
[
0,
0,
3.12140377
]
] | [
72,
4
] | [
1,
1,
1
] | alex<agm002201329> | Pm-3m | Be-Hf | 0.05714 | null | null | 0.000032 | 2,667.290176 | 133.387222 |
[
[
0,
0,
0
],
[
0,
0,
-12.584871525
],
[
0,
0,
-8.38991435
],
[
0,
0,
-4.194957175
],
[
-2.0868858200000004,
-1.2048640899450132,
-2.0886099446371897
],
[
-2.08688582,
1.204864089945013,
-10.47852429463719
],
[
-2.086... | [
[
-2.0868858200000004,
-3.614592269835039,
-5.111396079297999e-16
],
[
-2.0868858199999996,
3.614592269835039,
2.5556980396489997e-16
],
[
0,
0,
-16.7798287
]
] | [
70,
70,
70,
70,
30,
30,
30,
30,
14,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002242841> | P6_3/mmc | Si-Yb-Zn | 0.037171 | null | null | 0.000053 | 2,584.230559 | 60.309006 |
[
[
-1.2859784059126427e-16,
2.100162115,
2.1751397113564956
],
[
2.100162115,
0,
4.597505278643505
],
[
0,
0,
0
],
[
2.100162115,
2.100162115,
2.5719568118252854e-16
],
[
-1.2859784059126427e-16,
2.100162115,
5.272262273562407
],
[
2... | [
[
4.20032423,
0,
2.5719568118252854e-16
],
[
-2.5719568118252854e-16,
4.20032423,
2.5719568118252854e-16
],
[
0,
0,
6.77264499
]
] | [
70,
70,
30,
30,
14,
14
] | [
1,
1,
1
] | alex<agm002317923> | P4/nmm | Si-Yb-Zn | 0.048537 | null | null | 0 | 2,584.230559 | 66.360817 |
[
[
2.1672919199999994,
2.541159859459829,
5.374260691086997
],
[
2.1672919200000003,
-2.541159859459828,
5.374260691086996
],
[
2.16729192,
-2.2978659048776902e-17,
2.9342786578260065
],
[
2.7111678508047056e-16,
-4.4276731098179924,
4.285081758162914
],
... | [
[
4.33458384,
0,
2.6541671126459213e-16
],
[
-3.6279097297120417e-16,
5.924826214771367,
3.4207000100000013
],
[
3.6279097297120417e-16,
-5.924826214771367,
3.4207000099999987
]
] | [
70,
70,
70,
30,
30,
30,
14,
14,
14
] | [
1,
1,
1
] | alex<agm002317924> | P-62m | Si-Yb-Zn | 0.059016 | null | null | 0 | 2,584.230559 | 54.573746 |
[
[
3.0949042247168776,
-0.9963613485014948,
3.3995354003196754
],
[
0.15669686382868378,
-1.9981725902304446,
0.5703954550110892
],
[
2.325889011430608,
0.34139843712988155,
0.6002277216615033
],
[
1.24539065234147,
1.3432096788588312,
4.533371326661502
]... | [
[
0.30328771637922053,
-4.007244966915799,
1.1040036596914136
],
[
4.018705719977332,
0,
-1.1040036596914136
],
[
-0.30328771637922053,
4.007244966915799,
6.762283550308586
]
] | [
70,
70,
30,
30,
14,
14
] | [
1,
1,
1
] | alex<agm002242840> | I4_1md | Si-Yb-Zn | 0.062856 | null | null | -0 | 2,584.230559 | 55.627979 |
[
[
-3.949312944079409,
-2.7794216921547923,
-4.006318046230381
],
[
-2.3429478444117633,
-1.6489045448038893,
-6.824301616411833
],
[
-2.352199832515065,
0,
-4.074460330660553
],
[
0,
0,
-2.73361083
],
[
-0.7939305617305208,
-2.2141631184793407,... | [
[
-1.5878611234610416,
-4.428326236958681,
-2.681699001321107
],
[
-4.70439966503013,
0,
-2.681699001321107
],
[
0,
0,
-5.46722166
]
] | [
70,
70,
30,
30,
30,
14
] | [
1,
1,
1
] | alex<agm002356178> | R-3m | Si-Yb-Zn | 0.075956 | null | null | -0.000078 | 2,583.773104 | 54.370892 |
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