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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2.81538798376087... | [
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1,
1,
1
] | alex<agm003747257> | Pmma | Mg-Nd-Pd | 0.059948 | null | null | 0.00018 | 3,872.348095 | 47.45385 |
[
[
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[
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[
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[
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[
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2.291071945,
6.5963389221327... | [
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[
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[
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] | [
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66,
66,
66,
30,
30,
30,
49
] | [
1,
1,
1
] | alex<agm003554508> | Pmm2 | Dy-In-Zn | 0.055628 | null | null | 0.000092 | 2,723.563725 | 55.386452 |
[
[
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[
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[
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[
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] | [
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12,
46,
46
] | [
1,
1,
1
] | alex<agm002285926> | R-3m | Mg-Nd-Pd | 0.057254 | null | null | -0.000066 | 5,668.842147 | 91.601181 |
[
[
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[
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[
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] | [
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60,
12,
46,
46,
46,
46,
46
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1,
1,
1
] | alex<agm003479166> | I4mm | Mg-Nd-Pd | 0.089731 | null | null | 0.000039 | 6,111.161229 | 97.20472 |
[
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[
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[
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[
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[
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[
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1.854422025,
1.82525425597... | [
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] | [
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60,
60,
12,
46,
46
] | [
1,
1,
1
] | alex<agm002287136> | P4/mmm | Mg-Nd-Pd | 0.098867 | null | null | 0.000001 | 4,562.554731 | 62.612118 |
[
[
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[
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1.933291522... | [
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] | [
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60,
12,
12,
12,
46,
46
] | [
1,
1,
1
] | alex<agm003311502> | C2/m | Mg-Nd-Pd | 0.092365 | null | null | -0 | 4,586.031078 | 54.952278 |
[
[
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[
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[
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[
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[
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[
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12,
12,
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46,
46,
46
] | [
1,
1,
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] | alex<agm002220943> | P4/mbm | Mg-Nd-Pd | 0.026373 | null | null | -0 | 4,963.905911 | 71.360252 |
[
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] | [
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60,
12,
46,
46
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1,
1,
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] | alex<agm002343946> | Immm | Mg-Nd-Pd | 0.060472 | null | null | 0.000003 | 4,963.905911 | 73.215927 |
[
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[
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12,
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46,
46
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1,
1,
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] | alex<agm003476668> | Immm | Mg-Nd-Pd | 0.072842 | null | null | -0.000026 | 4,618.889193 | 59.071796 |
[
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[
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12,
12,
12,
12,
12,
12,
46,
46,
46,
46
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1,
1,
1
] | alex<agm003457071> | P4_2/mnm | Mg-Nd-Pd | 0.063743 | null | null | 0.000491 | 4,839.248341 | 58.902176 |
[
[
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[
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[
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12,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003379321> | Immm | Mg-Nd-Pd | 0.068337 | null | null | 0 | 5,018.177195 | 71.080154 |
[
[
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[
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[
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[
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] | [
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66,
66,
66,
66,
66,
66,
66,
30,
49,
49
] | [
1,
1,
1
] | alex<agm003531434> | C2/m | Dy-In-Zn | 0.058543 | null | null | 0 | 2,892.425668 | 51.215004 |
[
[
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[
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[
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] | [
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12,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003336148> | Cmce | Mg-Nd-Pd | 0.08644 | null | null | 0.000108 | 5,509.228299 | 75.121704 |
[
[
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[
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1.8075878354891473... | [
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] | [
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60,
60,
12,
12,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003341510> | C2/m | Mg-Nd-Pd | 0.063194 | null | null | -0 | 5,260.321317 | 77.530823 |
[
[
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[
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[
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-0.9216599368350082... | [
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[
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46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003302911> | R-3m | Mg-Nd-Pd | 0.082234 | null | null | -0.00006 | 7,080.29786 | 114.230339 |
[
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[
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[
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34,
34,
34,
34,
34,
34,
34,
34,
34
] | [
1,
1,
1
] | mp-1195050 | P2/m | Ir-Se-Sn | 0 | 0.4225 | null | null | 4,942.853229 | 51.967648 |
[
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[
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[
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] | [
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59,
15,
15,
15,
15,
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78,
78,
78
] | [
1,
1,
1
] | mp-1205688 | I4/mmm | P-Pr-Pt | 0.048383 | 0 | null | null | 7,256.503752 | 134.09845 |
[
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[
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[
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[
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[
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] | [
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59,
15,
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15,
15,
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78,
78,
78
] | [
1,
1,
1
] | alex<agm002305138> | P4/nmm | P-Pr-Pt | 0.046159 | null | null | 0.000001 | 7,256.503752 | 142.45961 |
[
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[
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[
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] | [
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15,
78
] | [
1,
1,
1
] | alex<agm001260827> | P-6m2 | P-Pr-Pt | 0.003681 | null | null | 0.000531 | 6,458.495062 | 117.034485 |
[
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[
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[
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] | [
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59,
15,
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78,
78
] | [
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1,
1
] | alex<agm002305701> | I4_1md | P-Pr-Pt | 0 | null | null | 0.000002 | 6,458.495062 | 115.139343 |
[
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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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15,
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46
] | [
1,
1,
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] | mp-1025161 | P4/mmm | In-P-Pd | 0 | 0 | null | 0 | 6,851.244471 | 146.528763 |
[
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[
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[
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[
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] | [
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30,
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30,
30,
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49
] | [
1,
1,
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] | alex<agm003586601> | R3m | Dy-In-Zn | 0.091174 | null | null | 0.000295 | 2,429.928127 | 64.137657 |
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[
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[
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[
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59,
15,
15,
78,
78
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1,
1
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[
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[
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15,
15,
15,
15,
78,
78,
78,
78
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1,
1,
1
] | alex<agm002305704> | P2_13 | P-Pr-Pt | 0.051133 | null | null | -0 | 6,458.495062 | 109.847229 |
[
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[
1.993... | [
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59,
15,
78,
78,
78
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1,
1
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[
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[
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67,
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67,
12,
12,
28,
28,
28,
28
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1,
1,
1
] | mp-1205562 | P4/mbm | Ho-Mg-Ni | 0 | 0 | null | 0.000001 | 2,567.690423 | 73.85318 |
[
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[
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67,
12,
28,
28
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1,
1,
1
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[
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[
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12,
12,
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28,
28,
28,
28,
28,
28,
28,
28
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1,
1
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[
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[
1.94... | [
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[
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] | [
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67,
67,
12,
12,
12,
28,
28,
28
] | [
1,
1,
1
] | alex<agm002220877> | P-62m | Ho-Mg-Ni | 0.046057 | null | null | -0.000002 | 2,466.340293 | 73.261665 |
[
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[
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[
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[
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5.5308... | [
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[
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] | [
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12,
28,
28,
28,
28
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1,
1,
1
] | alex<agm002160915> | F-43m | Ho-Mg-Ni | 0 | null | null | 0.000068 | 2,065.043566 | 116.062141 |
[
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[
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[
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[
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] | [
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12,
28,
28
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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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] | [
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67,
12,
12,
28,
28,
28,
28
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1,
1,
1
] | alex<agm002220834> | P6_3/mmc | Ho-Mg-Ni | 0.06808 | null | null | -0.000001 | 2,281.364084 | 91.417946 |
[
[
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[
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[
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[
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30,
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49,
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49,
49
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1,
1,
1
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[
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] | [
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12,
28,
28
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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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67,
12,
28
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1,
1,
1
] | alex<agm001135298> | P4/mmm | Ho-Mg-Ni | 0.036874 | null | null | 0.000001 | 2,719.476807 | 44.773792 |
[
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[
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[
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28,
28,
28,
28,
28,
28,
28,
28,
28,
28
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1,
1,
1
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[
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[
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[
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67,
67,
67,
67,
67,
67,
67,
12,
12,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003502570> | Immm | Ho-Mg-Ni | 0.026582 | null | null | -0.00049 | 2,878.115698 | 48.016327 |
[
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[
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[
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-1.37778472... | [
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[
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] | [
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12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003538863> | R-3m | Ho-Mg-Ni | 0.010721 | null | null | -0.015749 | 1,790.218454 | 138.666885 |
[
[
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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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67,
12,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm002159745> | Cmcm | Ho-Mg-Ni | 0.056923 | null | null | 0 | 2,290.785623 | 54.673752 |
[
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[
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-1.389689570... | [
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[
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] | [
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67,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003538864> | R-3m | Ho-Mg-Ni | 0.074539 | null | null | -0.01149 | 2,070.567162 | 126.536491 |
[
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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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67,
67,
12,
28,
28
] | [
1,
1,
1
] | alex<agm002221624> | P4/mmm | Ho-Mg-Ni | 0.050665 | null | null | -0.000011 | 2,705.626584 | 57.793957 |
[
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[
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[
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] | [
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67,
12,
28,
28,
28,
28,
28,
28,
28,
28
] | [
1,
1,
1
] | alex<agm003586076> | R3m | Ho-Mg-Ni | 0 | null | null | -0.000248 | 2,276.175436 | 115.766945 |
[
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[
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1.88621871454192... | [
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[
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[
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] | [
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67,
12,
12,
12,
28,
28
] | [
1,
1,
1
] | alex<agm003312419> | C2/m | Ho-Mg-Ni | 0.049495 | null | null | -0.000034 | 2,374.461493 | 55.002846 |
[
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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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66,
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66,
66,
30,
30,
30,
30,
49
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1,
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] | alex<agm003645369> | P4/mmm | Dy-In-Zn | 0.00144 | null | null | 0.000016 | 2,729.705607 | 58.325333 |
[
[
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4.031289367139869,
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],
[
4.440892098500626e-16,
12.09386810141961,
1.3322676295501878e-15
],
[
0,
8.062578734279738,
1.2536121013484446e-15
],
[
0,
0,
0
],
[
2.05850905846131,
9.518164448651664,
... | [
[
1.9003680322865517,
5.375052489519826,
3.291533985000001
],
[
1.9003680322865517,
5.375052489519826,
-3.291533984999999
],
[
-3.800736064573103,
5.375052489519826,
0
]
] | [
19,
19,
19,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | mp-1205844 | Fm-3m | F-K-Tm | 0.062502 | 6.0112 | null | -0.000002 | 3,845.90168 | 26.889994 |
[
[
5.521570546841552,
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[
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[
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[
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0
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[
7.5237827761754925,
-0.728253522629... | [
[
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0,
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],
[
1.785519120644064,
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],
[
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0,
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] | [
19,
19,
19,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210214> | I4/m | F-K-Tm | 0.022105 | null | null | 0.000015 | 3,845.90168 | 35.753414 |
[
[
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[
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[
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[
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[
1.6304063685403296,
1.1222322634068957,
... | [
[
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0,
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[
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],
[
0,
0,
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] | [
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19,
19,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210216> | C2/m | F-K-Tm | 0.0078 | null | null | 0.000016 | 3,845.90168 | 33.924656 |
[
[
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[
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[
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-1.2553122608655771,
-1.0976746841432925
],
[
-0.20782347416432662,
-0.2694873147374349,
-0.0011958881... | [
[
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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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19,
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69,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002210882> | Cm | F-K-Tm | 0.037865 | null | null | 0.004679 | 3,739.588513 | 32.89769 |
[
[
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[
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[
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[
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[
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4.083256595461709
... | [
[
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0,
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[
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[
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] | [
19,
19,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002148481> | P-62m | F-K-Tm | 0.056357 | null | null | 0.007225 | 3,482.7562 | 36.657532 |
[
[
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[
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[
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[
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3.6286772478... | [
[
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0,
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[
-0.6582477546620302,
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[
0.6582477546620302,
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] | [
19,
19,
69,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003488134> | C2/m | F-K-Tm | 0.059951 | null | null | 0.006485 | 3,482.7562 | 43.02285 |
[
[
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0
],
[
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[
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[
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3.7796933882059665
],
[
-2.544175589912937e-16,
4.15495405154252... | [
[
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0,
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[
-3.603549684758524e-16,
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[
0,
0,
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]
] | [
19,
69,
69,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002149116> | Cmmm | F-K-Tm | 0 | null | null | 0.00006 | 2,997.090861 | 49.475536 |
[
[
0.8193940948322894,
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],
[
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[
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],
[
2.457627026162908,
1.7334173950458187,
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],
[
... | [
[
4.190628935556672,
0,
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],
[
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6.18772034,
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],
[
0,
0,
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]
] | [
19,
19,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm003744427> | Cmc2_1 | F-K-Tm | 0.018684 | null | null | 0 | 3,236.301722 | 48.674072 |
[
[
3.6221206242591832,
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[
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[
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[
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0
],
[
2.4671394911060287,
3.4085448899266226,
... | [
[
1.194826598126263,
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[
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0,
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[
-1.194826598126263,
5.089397353301301,
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]
] | [
19,
19,
69,
69,
9,
9,
9,
9,
9,
9,
9,
9
] | [
1,
1,
1
] | alex<agm002209759> | I4_1/amd | F-K-Tm | 0.074889 | null | null | -0.000003 | 3,236.301722 | 59.44743 |
[
[
1.8723555549072022,
-1.329929549149681,
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[
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[
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1.3299295491496799,
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],
[
2.8618151523049864,
4.0290371027260905,
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],
[
... | [
[
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5.31971819659872,
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],
[
5.63400249046687,
0,
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],
[
-3.778582761304933,
-5.31971819659872,
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]
] | [
66,
66,
66,
66,
30,
30,
30,
30,
30,
30,
49,
49
] | [
1,
1,
1
] | alex<agm003413282> | Fmmm | Dy-In-Zn | 0.011574 | null | null | 0.000447 | 2,531.21603 | 61.769112 |
[
[
1.9311939999999999,
1.931194,
1.9311940000000003
],
[
1.931194,
0,
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[
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1.931194,
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],
[
0,
0,
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],
[
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0,
0
]
] | [
[
3.862388,
0,
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],
[
-2.3650305506325737e-16,
3.862388,
2.3650305506325737e-16
],
[
0,
0,
3.862388
]
] | [
12,
28,
28,
28,
5
] | [
1,
1,
1
] | mp-1206415 | Pm-3m | B-Mg-Ni | 0.042485 | 0 | null | 0.003315 | 1,410.512121 | 126.524536 |
[
[
3.3841575300000004,
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[
1.1280525099999998,
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[
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1.3893337189770125
],
[
1.12805251,
-0.8021321966456018,
3.9447826810229882
],
[
3.384... | [
[
4.51221004,
0,
2.7629317912832755e-16
],
[
-2.828615887158221e-16,
4.619480309143197,
2.667058200000001
],
[
2.828615887158221e-16,
-4.619480309143197,
2.667058199999999
]
] | [
12,
12,
28,
28,
28,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | alex<agm003719295> | P6_3/mmc | B-Mg-Ni | 0.099436 | null | null | -0.000007 | 1,410.512121 | 137.494064 |
[
[
0,
0,
0
],
[
0,
0,
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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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2.113176290213675,
-1.8250587213009999
],
[
-1.2200428999999997,
2.113176290213675,
-6.9... | [
[
-2.4400858000000003,
-4.22635258042735,
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],
[
-2.4400857999999994,
4.22635258042735,
2.9882432646149085e-16
],
[
0,
0,
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]
] | [
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12,
12,
28,
28,
28,
28,
28,
28,
28,
28,
28,
5,
5,
5,
5,
5,
5
] | [
1,
1,
1
] | mp-571428 | P6_422 | B-Mg-Ni | 0 | 0 | 191.7235 | -0.000002 | 1,439.218188 | 200.778381 |
[
[
0,
0,
0
],
[
1.490228085,
2.120915586856372,
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],
[
1.490228085,
0,
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],
[
1.490228085,
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],
[
2.98045617,
1.4139437245709154,
2.44902237
],
[
2.98045617,
-1.41394372457... | [
[
2.98045617,
0,
1.8250030542947397e-16
],
[
-2.5973724847053874e-16,
4.241831173712746,
2.4490223700000007
],
[
2.5973724847053874e-16,
-4.241831173712746,
2.449022369999999
]
] | [
12,
28,
28,
28,
5,
5
] | [
1,
1,
1
] | alex<agm002361152> | P6/mmm | B-Mg-Ni | 0.099423 | null | null | -0.00005 | 1,439.218188 | 176.5336 |
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