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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[
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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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1,
1,
1
] | alex<agm003554509> | Pmm2 | Dy-In-Zn | 0.061367 | null | null | 0.003438 | 2,668.444035 | 55.651207 |
[
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[
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[
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9,
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1,
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] | mp-27445 | P-1 | As-F-I | 0 | 1.3305 | null | null | 4,034.399237 | 6.691731 |
[
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[
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[
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[
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] | [
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55,
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45,
45
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1,
1,
1
] | alex<agm002305746> | P4/nmm | Cs-P-Rh | 0.009937 | null | null | 0.000001 | 6,666.959556 | 57.534657 |
[
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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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45,
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45
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1,
1
] | alex<agm002306271> | P4/mmm | Cs-P-Rh | 0.055414 | null | null | 0.000074 | 7,160.273444 | 122.947449 |
[
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[
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77
] | [
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1,
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] | mp-1189529 | Im-3m | Ge-Ho-Ir | 0 | 0 | null | -0.000005 | 6,192.936378 | 144.745621 |
[
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[
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77,
77,
77
] | [
1,
1,
1
] | mp-17794 | Immm | Ge-Ho-Ir | 0 | 0 | null | -0.000002 | 5,048.472866 | 104.563095 |
[
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[
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[
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[
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1.27875739872763... | [
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77,
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77
] | [
1,
1,
1
] | alex<agm003619638> | Cmcm | Ge-Ho-Ir | 0.053552 | null | null | -0 | 5,048.472866 | 113.965195 |
[
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[
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1.9813... | [
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77,
77
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1,
1,
1
] | mp-21073 | Pnma | Ge-Ho-Ir | 0 | 0 | null | 0.000008 | 5,580.608316 | 128.656006 |
[
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[
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3.45491... | [
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[
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] | [
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77,
77
] | [
1,
1,
1
] | alex<agm002214881> | P-62m | Ge-Ho-Ir | 0.059886 | null | null | 0.000025 | 5,580.608316 | 130.124084 |
[
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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,
30,
49,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003645370> | P4/mmm | Dy-In-Zn | 0 | null | null | 0.000287 | 2,663.492153 | 59.865036 |
[
[
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[
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[
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[
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67,
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77,
77,
77
] | [
1,
1,
1
] | mp-29118 | Cmcm | Ge-Ho-Ir | 0 | 0 | null | 0.000095 | 4,964.019865 | 103.690048 |
[
[
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[
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[
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77,
77,
77,
77,
77
] | [
1,
1,
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] | alex<agm003345643> | Ibam | Ge-Ho-Ir | 0.067417 | null | null | -0 | 5,481.695107 | 119.903839 |
[
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[
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[
2.09945967... | [
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[
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] | [
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67,
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32,
32,
32,
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77,
77,
77
] | [
1,
1,
1
] | alex<agm002214072> | P4/nmm | Ge-Ho-Ir | 0.086359 | null | null | 0 | 6,169.58243 | 137.00116 |
[
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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,
32,
77,
77,
77
] | [
1,
1,
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] | alex<agm002214876> | R-3m | Ge-Ho-Ir | 0.048678 | null | null | 0.000139 | 6,544.551244 | 169.375885 |
[
[
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[
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[
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] | [
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67,
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67,
32,
32,
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32,
77,
77
] | [
1,
1,
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] | alex<agm002277056> | C2/m | Ge-Ho-Ir | 0.033285 | null | null | -0 | 4,566.928587 | 93.756844 |
[
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[
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[
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6.199... | [
[
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[
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[
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] | [
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67,
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67,
32,
32,
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77
] | [
1,
1,
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] | alex<agm003552971> | Pmm2 | Ge-Ho-Ir | 0.060067 | null | null | 0.00032 | 3,933.566479 | 77.797104 |
[
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[
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-1.90125226... | [
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[
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[
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] | [
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32,
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77
] | [
1,
1,
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] | alex<agm002339500> | I-42m | Ge-Ho-Ir | 0.08639 | null | null | 0 | 6,086.335838 | 137.908707 |
[
[
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[
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[
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2.9605137109... | [
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[
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] | [
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67,
67,
32,
32,
32,
32,
77,
77
] | [
1,
1,
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] | alex<agm003337686> | C2/m | Ge-Ho-Ir | 0.080082 | null | null | -0.000072 | 4,773.753781 | 100.85936 |
[
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[
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[
3... | [
[
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[
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[
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] | [
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67,
67,
67,
32,
32,
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77
] | [
1,
1,
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] | alex<agm003625465> | P2_1/m | Ge-Ho-Ir | 0.027946 | null | null | 0.000013 | 4,892.67257 | 87.618958 |
[
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[
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[
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-2.45998289237... | [
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[
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[
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] | [
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46
] | [
1,
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] | alex<agm003532793> | Immm | In-P-Pd | 0.068272 | null | null | -0.000108 | 6,680.144047 | 138.078857 |
[
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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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67,
67,
67,
32,
32,
77,
77,
77,
77
] | [
1,
1,
1
] | alex<agm002277736> | C2/c | Ge-Ho-Ir | 0.040872 | null | null | -0.000024 | 5,920.356212 | 134.429108 |
[
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[
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[
2.374505... | [
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0,
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] | [
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67,
5,
5,
5,
5,
5,
5,
42,
42
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1,
1,
1
] | mp-1205558 | P2_1/m | B-Ho-Mo | 0 | 0 | null | 0.000009 | 3,697.987435 | 209.383133 |
[
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[
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[
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5,
5,
5,
5,
5,
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42,
42
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1,
1,
1
] | alex<agm003504131> | Immm | B-Ho-Mo | 0.087588 | null | null | 0.000001 | 3,931.878347 | 220.580765 |
[
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[
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[
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[
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[
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] | [
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68,
68,
68,
68,
68,
26,
83,
83
] | [
1,
1,
1
] | mp-1206002 | P-62m | Bi-Er-Fe | 0 | 0 | null | 0.001841 | 3,856.179923 | 62.415966 |
[
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[
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[
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] | [
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68,
68,
68,
68,
68,
26,
26,
26,
26,
83,
83
] | [
1,
1,
1
] | alex<agm003502816> | Immm | Bi-Er-Fe | 0.015431 | null | null | 0.00175 | 3,414.27465 | 64.952332 |
[
[
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[
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] | [
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68,
68,
68,
68,
68,
26,
26,
83,
83
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1,
1,
1
] | alex<agm003733140> | C2/m | Bi-Er-Fe | 0.071619 | null | null | 0.007028 | 3,766.716749 | 66.582329 |
[
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[
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6.74463663... | [
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[
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13,
13,
13,
13,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | mp-1189717 | P6/mmm | Al-Eu-Pd | 0.01799 | 0 | null | 0.02014 | 5,058.351133 | 81.204063 |
[
[
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] | [
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] | [
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13,
13,
46
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1,
1,
1
] | alex<agm001964747> | R-3m | Al-Eu-Pd | 0.069811 | null | null | 0.080165 | 4,406.673146 | 78.00782 |
[
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[
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[
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] | [
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63,
13,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | alex<agm002198014> | Cmcm | Al-Eu-Pd | 0 | null | null | 0.080639 | 4,406.673146 | 63.533333 |
[
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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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63,
13,
13,
46,
46
] | [
1,
1,
1
] | alex<agm002252586> | P6_3/mmc | Al-Eu-Pd | 0.038456 | null | null | 0.099526 | 4,728.776801 | 76.254265 |
[
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[
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[
1.7... | [
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[
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] | [
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66,
30,
49,
49,
49
] | [
1,
1,
1
] | alex<agm003413281> | Pmm2 | Dy-In-Zn | 0.033423 | null | null | 0.000109 | 2,477.584393 | 55.113743 |
[
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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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13,
13,
13,
13,
13,
13,
46
] | [
1,
1,
1
] | alex<agm002198144> | P4/mmm | Al-Eu-Pd | 0 | null | null | 0.042668 | 3,531.839575 | 77.780342 |
[
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[
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[
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[
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[
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1.4217693474999997
... | [
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[
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] | [
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13,
13,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002248296> | P6/mmm | Al-Eu-Pd | 0 | null | null | 0.060492 | 5,862.923158 | 102.276894 |
[
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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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60,
60,
60,
15,
15,
15,
15,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm002305599> | P2_13 | Nd-P-Pt | 0.056889 | null | null | 0.00008 | 6,428.253622 | 113.172455 |
[
[
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[
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[
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... | [
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[
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] | [
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60,
15,
15,
78,
78
] | [
1,
1,
1
] | alex<agm002305596> | I4_1md | Nd-P-Pt | 0 | null | null | -0 | 6,428.253622 | 124.901703 |
[
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[
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0,
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[
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[
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[
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] | [
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15,
78
] | [
1,
1,
1
] | alex<agm001260825> | P-6m2 | Nd-P-Pt | 0.002027 | null | null | 0.000499 | 6,428.253622 | 130.893005 |
[
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[
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[
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-2.2706748464... | [
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[
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0,
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] | [
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60,
60,
15,
15,
15,
15,
78,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003380369> | C2/m | Nd-P-Pt | 0.053231 | null | null | 0.000167 | 6,787.333189 | 135.369263 |
[
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[
1... | [
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[
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4.31348511,
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[
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] | [
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60,
15,
78,
78,
78
] | [
1,
1,
1
] | alex<agm003411848> | Pmm2 | Nd-P-Pt | 0.053637 | null | null | 0.000027 | 7,049.840793 | 131.575912 |
[
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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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62,
27,
27,
15,
15
] | [
1,
1,
1
] | mp-1019099 | P4/nmm | Co-P-Sm | 0.089874 | 0 | null | 0.016994 | 3,259.715037 | 115.64772 |
[
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[
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[
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7... | [
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[
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0
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] | [
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37,
42,
35,
35,
35,
35,
35,
35
] | [
1,
1,
1
] | mp-1205757 | Fm-3m | Br-Mo-Rb | 0 | 0 | null | 0.006443 | 6,488.173382 | 15.103161 |
[
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[
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-0.4578883... | [
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[
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[
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] | [
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42,
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35,
35,
35,
35,
35
] | [
1,
1,
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] | alex<agm003762916> | R-3m | Br-Mo-Rb | 0.013878 | null | null | 0.003496 | 6,551.310636 | 8.88814 |
[
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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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35
] | [
1,
1,
1
] | alex<agm004481995> | Fm-3m | Br-Mo-Rb | 0.073693 | null | null | 0.007508 | 6,438.011396 | 5.920827 |
[
[
0,
0,
0
],
[
-3.1399380418104985,
3.339889299382971,
-3.692706905269318
],
[
3.1399380418105003,
-3.339889299382971,
-4.440542964730682
],
[
-1.90576477146793,
1.202238488858433,
-5.438091483231621
],
[
1.9057647714679298,
-1.2022384888584334... | [
[
-3.8340507588222383,
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-2.7110832912020095
],
[
-3.834050756272391,
6.6407707116059695,
-2.7110832893989953
],
[
7.668101515094629,
0,
-2.7110832893989953
]
] | [
60,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
51,
44,
44,
44,
44
] | [
1,
1,
1
] | mp-1189354 | Im-3 | Nd-Ru-Sb | 0.01774 | 0 | null | 0.000001 | 4,303.850238 | 94.179359 |
[
[
3.0687795730272347,
2.3973631997938325,
-1.1389012514373436
],
[
3.767575117179788,
0.4546382373820039,
1.7523148001581434
],
[
3.5053386802055497,
5.5524205955697745,
-3.1349751686554077
],
[
0.42542865246642847,
2.0657720897863623,
1.6655908541395648
... | [
[
6.17529756369967,
0,
-1.6153707924197094
],
[
-3.090625969982683,
7.033611638085736,
-3.386827607717438
],
[
0,
0,
8.39719595
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
44,
44
] | [
1,
1,
1
] | alex<agm003734248> | C2/c | Nd-Ru-Sb | 0.097507 | null | null | 0.000002 | 3,764.881633 | 70.368103 |
[
[
3.2043809700335233,
0.8270847106257835,
2.4221491259578296
],
[
2.5281314474420835,
4.843442092299068,
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],
[
2.320323870361805,
1.236767506834448,
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],
[
0.4568011744366167,
2.2947238488076493,
4.295745233282151
],
... | [
[
6.263701983221633,
0,
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],
[
-2.9986297013639467,
7.206518544392125,
-2.9041963772446224
],
[
0,
0,
8.3282679
]
] | [
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003458214> | Cc | Nd-Ru-Sb | 0.093023 | null | null | 0.000001 | 4,240.027174 | 80.464905 |
[
[
4.16264458,
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1.0336045353450833
],
[
2.0813222899999992,
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2.5498021599037557
],
[
2.08132229,
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3.4946517501924905
],
[
4.16264458,
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6.5270469993098335
],
[
4.162... | [
[
4.16264458,
0,
2.5488846804425394e-16
],
[
-4.557427591551615e-16,
7.442844083248613,
4.297128035000002
],
[
4.557427591551615e-16,
-7.442844083248613,
4.297128034999998
]
] | [
60,
60,
60,
60,
60,
60,
51,
51,
44
] | [
1,
1,
1
] | alex<agm002310221> | P-62m | Nd-Ru-Sb | 0.075213 | null | null | 0.004058 | 3,569.652293 | 64.129395 |
[
[
4.427173669177823,
2.736074585069564,
6.692385841978362
],
[
6.066187389428411,
4.549374544493202,
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],
[
3.12009530585664,
6.021370592992238,
8.128661579995613
],
[
1.4810815856060537,
4.2080706335686,
5.0435656923024625
],
[
1.4... | [
[
6.308590842644651,
0,
1.3460520105085676
],
[
1.2386781323898133,
8.757445178061802,
3.8348188114654076
],
[
0,
0,
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] | [
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60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
60,
51,
51,
44,
44,
44,
44
] | [
1,
1,
1
] | alex<agm003499758> | C2/c | Nd-Ru-Sb | 0.09401 | null | null | 0.000231 | 3,963.507187 | 70.397377 |
[
[
0,
0,
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],
[
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[
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],
[
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[
-1.9462714650000001,
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-2.0428613375000007
],
[
... | [
[
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],
[
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2.38349511988408e-16
],
[
0,
0,
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]
] | [
62,
62,
27,
27,
15,
15
] | [
1,
1,
1
] | alex<agm002349884> | P6_3/mmc | Co-P-Sm | 0.039496 | null | null | 0.007949 | 3,259.715037 | 114.010689 |
[
[
-1.3590516322729254e-16,
2.21949975,
2.4680868479769362
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[
2.21949975,
0,
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[
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[
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2.21949975,
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[
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0,
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],
[
2.21949975... | [
[
4.4389995,
0,
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[
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4.4389995,
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],
[
0,
0,
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]
] | [
60,
60,
51,
51,
51,
51,
44,
44
] | [
1,
1,
1
] | alex<agm002352855> | P4/nmm | Nd-Ru-Sb | 0.07296 | null | null | 0.000072 | 4,262.565053 | 83.361023 |
[
[
-2.21385036,
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[
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[
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0
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[
0,
0,
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[
-2.21385036,
1.27816710129155,
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],
[
-2.21385036,
-1.27816710129... | [
[
-2.2138503600000004,
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],
[
-2.2138503599999995,
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2.7111847571652156e-16
],
[
0,
0,
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]
] | [
59,
59,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002197397> | P6_3/mmc | Al-Pd-Pr | 0.00291 | null | null | 0.000212 | 5,690.436453 | 84.614372 |
[
[
2.229702226904599,
-3.1395447653543473,
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[
-1.7338781169314978,
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[
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-2.0309234609196762,
-3.398918148179965
],
[
0.20958001949787222,
-5.274660047983806,
0.76515720384454... | [
[
5.046213992078863,
0,
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],
[
0.3992147431764705,
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1.4574959829685565
],
[
-5.046213992078863,
0,
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]
] | [
59,
59,
59,
59,
59,
59,
59,
59,
13,
13,
46
] | [
1,
1,
1
] | alex<agm003532974> | C2/m | Al-Pd-Pr | 0.042875 | null | null | 0.000242 | 3,416.962957 | 53.884327 |
[
[
-1.338461281306438e-16,
2.185873155,
7.698512813024392
],
[
2.185873155,
0,
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],
[
-1.338461281306438e-16,
2.185873155,
1.276052836860039
],
[
0,
0,
5.124231515
],
[
2.185873155,
0,
8.972410193139961
],
[
2.185873... | [
[
4.37174631,
0,
2.676922562612876e-16
],
[
-2.676922562612876e-16,
4.37174631,
2.676922562612876e-16
],
[
0,
0,
10.24846303
]
] | [
59,
59,
13,
13,
13,
13,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm002328183> | P4/nmm | Al-Pd-Pr | 0 | null | null | 0.000327 | 5,380.032081 | 96.555756 |
[
[
-2.7738209094712706e-16,
4.529993319547339,
5.916072225000001
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[
-1.5581301488639199e-16,
2.5446196404526606,
1.9720240750000002
],
[
0,
0,
3.94404815
],
[
0,
0,
0
],
[
2.0784862149999994,
6.788498632826496,
5.916072225000001
],
[
... | [
[
4.15697243,
0,
2.5454114902716473e-16
],
[
-4.3319510583351907e-16,
7.07461296,
4.3319510583351907e-16
],
[
0,
0,
7.8880963
]
] | [
59,
59,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | alex<agm002251772> | Pmma | Al-Pd-Pr | 0.075887 | null | null | 0.000002 | 3,929.866062 | 82.204666 |
[
[
2.550243039333698,
5.038177395,
1.2273947592527261
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[
1.604386527952853,
1.679392465,
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[
0.7684277377840274,
0.354610772433103,
2.8765982812562227
],
[
3.386201829502524,
6.362959087566897,
4.362007994702011
],
[
3.386201829... | [
[
4.154629567286552,
0,
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],
[
-4.113325213548867e-16,
6.71756986,
4.113325213548867e-16
],
[
0,
0,
8.32785068
]
] | [
59,
59,
13,
13,
13,
13,
13,
13,
13,
13,
46,
46
] | [
1,
1,
1
] | alex<agm002196259> | Cmcm | Al-Pd-Pr | 0 | null | null | -0.000102 | 3,929.866062 | 79.010963 |
[
[
-2.790476101720077e-16,
4.557193312656213,
5.8728513375
],
[
-1.5403478284405824e-16,
2.515578907343787,
1.9576171125000001
],
[
-8.915773246142466e-17,
1.4560562690156826,
5.8728513375
],
[
-3.439246605546413e-16,
5.616715950984317,
1.9576171125000004
... | [
[
3.95344059,
0,
2.420784182081362e-16
],
[
-4.33082393016066e-16,
7.07277222,
4.33082393016066e-16
],
[
0,
0,
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]
] | [
59,
59,
13,
13,
46,
46,
46,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003747280> | Pmma | Al-Pd-Pr | 0.071769 | null | null | 0 | 6,518.591814 | 122.398727 |
[
[
3.5613598783815754,
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0.1757134405298383
],
[
1.8419554658888702,
1.2431622453167082,
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],
[
0.13728990310989325,
-0.2004962015630586,
-0.22831652565550734
],
[
4.433937763869127,
1.3909960833846484,
1.465554974252146... | [
[
1.9476144025749416,
5.021986990253883,
2.8594123298039005
],
[
3.438808824985411,
-5.021986990253883,
0.3795188911632757
],
[
0,
0,
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]
] | [
59,
59,
13,
46,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003479179> | I4mm | Al-Pd-Pr | 0.08562 | null | null | 0.000005 | 6,133.224353 | 99.845413 |
[
[
3.6015578065401956,
2.3917747434598047,
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],
[
2.3917747434598042,
5.388441018459804,
3.601557806540196
],
[
0.6048915315401955,
0.6048915315401955,
0.6048915315401955
],
[
5.388441018459804,
3.6015578065401956,
2.391774743459805
],
[... | [
[
5.99333255,
0,
3.669857761791572e-16
],
[
-3.669857761791572e-16,
5.99333255,
3.669857761791572e-16
],
[
0,
0,
5.99333255
]
] | [
62,
62,
62,
62,
27,
27,
27,
27,
15,
15,
15,
15
] | [
1,
1,
1
] | alex<agm002349886> | P2_13 | Co-P-Sm | 0.060981 | null | null | -0 | 3,259.715037 | 102.912605 |
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