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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1.530491349682... | [
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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,
1,
1
] | mp-1205860 | P6_3/mmc | As-In-Sr | 0 | 0.4456 | null | 0.000001 | 2,829.17376 | 41.354687 |
[
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49,
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33,
33,
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33
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1,
1,
1
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[
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33,
33
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1,
1
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[
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[
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[
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29,
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29,
29
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1,
1,
1
] | alex<agm002184332> | P6_3/mmc | Cu-Sc | 0.040715 | null | null | -0.000098 | 2,072.458494 | 99.403206 |
[
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... | [
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49,
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33,
33
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1,
1,
1
] | alex<agm002957655> | P4/mbm | As-In-Sr | 0.058441 | null | null | -0.000203 | 3,079.620606 | 44.359322 |
[
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38,
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49,
49,
33,
33,
33,
33
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1,
1,
1
] | alex<agm003339972> | C2/m | As-In-Sr | 0.010606 | null | null | 0.000043 | 3,088.42711 | 41.426529 |
[
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[
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5.655972228... | [
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29,
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46,
46,
46
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1,
1,
1
] | mp-1205789 | P-62m | Cu-La-Pd | 0.026597 | 0 | null | null | 4,459.090887 | 88.647865 |
[
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[
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[
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] | [
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57,
29,
29,
46,
46
] | [
1,
1,
1
] | alex<agm003609877> | C2/m | Cu-La-Pd | 0.015002 | null | null | -0.00001 | 4,459.090887 | 85.687813 |
[
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[
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57,
57,
57,
29,
29,
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46
] | [
1,
1,
1
] | alex<agm003553917> | Pmm2 | Cu-La-Pd | 0.011369 | null | null | 0.00058 | 3,353.831719 | 61.645515 |
[
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29,
29,
46
] | [
1,
1,
1
] | alex<agm003529460> | C2/m | Cu-La-Pd | 0.04654 | null | null | 0.000235 | 3,336.556563 | 35.856571 |
[
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[
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1.8808299... | [
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[
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29,
46,
46,
46,
46,
46,
46,
46,
46
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1,
1,
1
] | alex<agm003748378> | Pmma | Cu-La-Pd | 0.097073 | null | null | -0.000104 | 6,258.826607 | 117.736061 |
[
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[
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[
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] | [
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46
] | [
1,
1,
1
] | alex<agm001130177> | P4/mmm | Cu-La-Pd | 0.059031 | null | null | -0.000006 | 4,037.485526 | 68.071548 |
[
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[
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[
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[
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[
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] | [
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46
] | [
1,
1,
1
] | alex<agm002146717> | Fm-3m | Cu-La-Pd | 0.063034 | null | null | 0.000012 | 4,037.485526 | 66.443375 |
[
[
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[
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[
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] | [
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29,
46
] | [
1,
1,
1
] | alex<agm001203649> | P4/mmm | Cu-La-Pd | 0.060608 | null | null | -0.000021 | 4,037.485526 | 64.761406 |
[
[
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[
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] | [
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21,
29
] | [
1,
1,
1
] | alex<agm002183921> | I4/mmm | Cu-Sc | 0.056606 | null | null | 0.00908 | 3,257.7173 | 70.682175 |
[
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29,
29,
46,
46,
46,
46
] | [
1,
1,
1
] | alex<agm003400582> | C2/m | Cu-La-Pd | 0.025054 | null | null | 0.000037 | 4,798.389746 | 83.709305 |
[
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29,
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46,
46
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1,
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] | alex<agm003403187> | C2/m | Cu-La-Pd | 0.043459 | null | null | 0.000313 | 3,722.132854 | 77.479782 |
[
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[
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[
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[
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[
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],
[
-1.1804103395057248,
5.752146230905548,
5.232008378087468
]
] | [
81,
81,
80,
52,
52,
52,
52
] | [
1,
1,
1
] | alex<agm002190320> | I-42m | Hg-Te-Tl | 0.081505 | null | null | -0 | 5,161.632358 | 24.391426 |
[
[
2.5561705687931986,
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1.6350257776692136
],
[
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],
[
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4.953601755
],
[
3.085953207978064,
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4.02722646716717
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[
... | [
[
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],
[
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0,
-0.9263752878328304
],
[
-0.20515735423172343,
4.177955997757386,
8.98082822216717
]
] | [
81,
81,
80,
80,
52
] | [
1,
1,
1
] | alex<agm002948265> | I4/mmm | Hg-Te-Tl | 0.061678 | null | null | -0.000083 | 4,827.366341 | 24.44351 |
[
[
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5.579582652508754,
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],
[
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[
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2.405045868763941,
2.977687301061606
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[
1.6908720363173093,
3.4975382891641624,
6.1082316310616065
... | [
[
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0,
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[
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[
0,
0,
6.26108866
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] | [
21,
21,
21,
21,
29,
29
] | [
1,
1,
1
] | alex<agm003202295> | Cmc2_1 | Cu-Sc | 0.094374 | null | null | 0.00652 | 3,257.7173 | 77.484146 |
[
[
0,
0,
0
],
[
7.313844060780726e-16,
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[
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],
[
4.440892098500626e-16,
8.234090775200821,
3.063065739938864e-16
]
] | [
[
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[
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],
[
-2.587725077355598,
3.6595959000892537,
0
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | mp-11947 | Fm-3m | Ag-Al-Li | 0 | 0 | 68.576458 | null | 1,434.615963 | 69.359886 |
[
[
1.51725711,
1.730791365,
1.9888560841920958e-16
],
[
1.51725711,
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3.06868367
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[
0,
0,
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[
0,
0,
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] | [
[
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0,
1.8581040632450637e-16
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[
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3.46158273,
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],
[
0,
0,
6.13736734
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003174020> | Pmmm | Ag-Al-Li | 0.077623 | null | null | -0.000194 | 1,434.615963 | 62.18108 |
[
[
1.60482076,
0,
9.826693034696113e-17
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[
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2.242756035,
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[
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2.242756035,
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],
[
0,
0,
2.242756035
]
] | [
[
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0,
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],
[
-2.7465839995311593e-16,
4.48551207,
2.7465839995311593e-16
],
[
0,
0,
4.48551207
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003186844> | P4/mmm | Ag-Al-Li | 0.021633 | null | null | -0.000046 | 1,434.615963 | 63.445705 |
[
[
1.4811564299999997,
2.013960895,
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],
[
0,
0,
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[
0,
0,
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],
[
1.4811564299999997,
2.013960895,
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]
] | [
[
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0,
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],
[
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4.02792179,
2.4663907636696886e-16
],
[
0,
0,
5.54503232
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003174042> | Pmm2 | Ag-Al-Li | 0.091004 | null | null | -0.000059 | 1,434.615963 | 59.32708 |
[
[
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-1.4148498150629236
],
[
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1.9487621953031629,
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],
[
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-0.011118432223904356
],
[
-0.9105522926454357,
1.0100728898716123,
-2.79... | [
[
-3.1108350316171682,
0,
1.0144339433385512
],
[
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3.9428206178540046,
-1.820326320208697
],
[
0.5936029356761834,
-3.9428206178540046,
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]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003174053> | Imm2 | Ag-Al-Li | 0.064196 | null | null | 0 | 1,434.615963 | 64.844627 |
[
[
1.0644521713936106,
-0.8883805452544189,
2.5168485849999995
],
[
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],
[
0,
0,
0
],
[
2.54731822098468,
0.8883805452544192,
0.9893205231600655
]
] | [
[
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],
[
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0,
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],
[
-0.6460382931961515,
3.553522181017677,
3.5061691081600657
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003174075> | I-4m2 | Ag-Al-Li | 0.058786 | null | null | 0.000025 | 1,434.615963 | 61.762245 |
[
[
1.53597381,
1.53597381,
3.405750925
],
[
1.53597381,
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],
[
0,
0,
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],
[
0,
0,
1.7149216716367435
]
] | [
[
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0,
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],
[
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3.07194762,
1.8810254099906648e-16
],
[
0,
0,
6.81150185
]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003174064> | P4/mmm | Ag-Al-Li | 0.081844 | null | null | 0 | 1,434.615963 | 61.687107 |
[
[
-0.38486500883800545,
-3.380368771010431,
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[
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],
[
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],
[
0.8836391261494696,
-1.290122702925252,
-2.403396398696... | [
[
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0,
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],
[
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1.4402787902323582
],
[
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0,
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]
] | [
3,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003174031> | Cm | Ag-Al-Li | 0.058661 | null | null | -0.000047 | 1,434.615963 | 61.153263 |
[
[
-6.193901600733761e-16,
2.7354113871025487,
9.659342364853883e-16
],
[
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[
0,
0,
0
],
[
3.3306690738754696e-16,
8.206234161307648,
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]
] | [
[
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[
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3.647215182803399,
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],
[
-2.578970588206817,
3.647215182803399,
0
]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | mp-31168 | F-43m | Ag-Al-Li | 0.000655 | 0 | 48.543532 | -0 | 1,588.776013 | 52.05769 |
[
[
0,
0,
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[
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[
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2.006188955,
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[
0,
0,
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]
] | [
[
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0,
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[
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4.01237791,
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],
[
0,
0,
5.71283941
]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163371> | Pmm2 | Ag-Al-Li | 0.089673 | null | null | 0 | 1,588.776013 | 42.497917 |
[
[
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[
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[
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],
[
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0,
0
]
] | [
[
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[
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0,
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[
-0.6369777370643974,
3.5406099705384806,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163389> | I4/mmm | Ag-Al-Li | 0.068795 | null | null | 0 | 1,588.776013 | 45.406891 |
[
[
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[
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[
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0
],
[
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5.45185159862173,
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]
] | [
[
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[
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],
[
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3.6345677324144865,
0
]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm002695276> | Fm-3m | Ag-Al-Li | 0.088021 | null | null | 0.000001 | 1,588.776013 | 43.560734 |
[
[
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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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2.2097481366896243,
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]
] | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163353> | C2/m | Ag-Al-Li | 0.080481 | null | null | 0 | 1,588.776013 | 46.569088 |
[
[
2.494112789901525,
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[
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[
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2.25426449
],
[
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0,
0
]
] | [
[
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[
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0,
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],
[
-1.1688418269418084,
3.636138203535691,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003186137> | I-4m2 | Ag-Al-Li | 0 | null | null | 0 | 1,588.776013 | 51.316013 |
[
[
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[
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[
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[
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-1.948507948409138,
0.3335387033199088... | [
[
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0,
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[
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],
[
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0,
-4.037260776437951
]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163360> | Cm | Ag-Al-Li | 0.055445 | null | null | 0.000004 | 1,588.776013 | 44.276447 |
[
[
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0
],
[
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[
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2.206957905,
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],
[
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0,
2.27992938
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] | [
[
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0,
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[
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4.41391581,
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],
[
0,
0,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163370> | Pmmm | Ag-Al-Li | 0.0681 | null | null | 0 | 1,588.776013 | 46.996254 |
[
[
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0,
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[
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0,
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[
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2.235194595,
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],
[
1.366052755134375,
2.235194595,
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]
] | [
[
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0,
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[
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],
[
0,
0,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163358> | P2/m | Ag-Al-Li | 0.083563 | null | null | -0 | 1,588.776013 | 44.298607 |
[
[
-1.3974427999012097e-16,
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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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0,
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[
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],
[
0,
0,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163378> | Cmmm | Ag-Al-Li | 0.076777 | null | null | 0.000012 | 1,588.776013 | 43.233643 |
[
[
0,
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[
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0,
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[
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],
[
1.493950065,
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]
] | [
[
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0,
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],
[
-1.8295611651882302e-16,
2.98790013,
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],
[
0,
0,
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]
] | [
3,
3,
13,
47
] | [
1,
1,
1
] | alex<agm003163381> | P4/mmm | Ag-Al-Li | 0.082987 | null | null | 0 | 1,588.776013 | 42.011185 |
[
[
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[
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[
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],
[
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],
[
1.4201193907049499,
0.1329687818... | [
[
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[
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0,
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[
-1.8385650728640766,
6.853757092012856,
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] | [
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60,
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60,
60,
60,
60,
60,
60,
60,
28,
28,
28,
28,
51,
51
] | [
1,
1,
1
] | alex<agm003477927> | I4/mcm | Nd-Ni-Sb | 0.033119 | null | null | 0.000202 | 2,942.463884 | 69.557861 |
[
[
3.85578071087785,
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[
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[
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],
[
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2.89725042877309,
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],
... | [
[
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],
[
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0,
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],
[
0,
0,
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]
] | [
21,
21,
21,
21,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm002314700> | Cmce | Cu-Sc | 0.073713 | null | null | -0.000009 | 2,461.453007 | 89.922104 |
[
[
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[
2.269576290162042,
2.509496405349702,
1.4932253508380031
],
[
1.4017164290262442e-10,
2.1707970474180445,
8.136124810838004
],
[
1.4017164290262442e-10,
2.1707970474180445,
11.792573569161997
... | [
[
4.53915258,
0,
2.779429338969225e-16
],
[
-2.269576289697786,
4.680293452767747,
3.185030834161563e-16
],
[
0,
0,
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]
] | [
3,
3,
3,
3,
13,
13,
47,
47,
47,
47,
47,
47,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003470807> | Cmcm | Ag-Al-Li | 0.086101 | null | null | -0 | 1,448.391529 | 55.878025 |
[
[
-2.0933558186735767e-8,
2.5845996715379354,
3.643122943730138
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[
0,
0,
0
],
[
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1.2892359223518703,
4.6953493358585074
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[
1.3714640552796149e-9,
2.580560461902542,
6.518445965585233
],
[
2.2307168856873236,
1.29327513198... | [
[
4.46143377,
0,
2.7318402930192047e-16
],
[
-2.2307168829412123,
3.8738355938898055,
-0.03979728041135547
],
[
0,
0,
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]
] | [
3,
3,
3,
13,
13,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003339178> | P-3m1 | Ag-Al-Li | 0.001952 | null | null | -0.0001 | 1,472.53042 | 61.587761 |
[
[
4.480422517695476,
2.922711120435218,
0.9077931870819433
],
[
2.2156770416871643,
3.476685585435558,
5.482996532196062
],
[
4.509500234150692,
1.037620821347787,
2.7390179082836488
],
[
2.244754758142381,
1.5915952863481273,
7.3142212533977675
],
[
... | [
[
4.510256198749386,
0,
0.09122260239566891
],
[
2.21492107708847,
4.514306406783345,
1.211716018084043
],
[
0,
0,
6.91907582
]
] | [
3,
3,
3,
3,
13,
13,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003332797> | C2/m | Ag-Al-Li | 0.036942 | null | null | -0.00004 | 1,539.812145 | 49.354763 |
[
[
1.50531934,
1.50531934,
1.7665522916615513
],
[
1.50531934,
1.50531934,
5.323743521720876
],
[
1.50531934,
1.50531934,
8.935873395
],
[
1.50531934,
1.50531934,
12.548003268279125
],
[
1.50531934,
1.50531934,
16.10519449833845
],
[
... | [
[
3.01063868,
0,
1.8434845114256063e-16
],
[
-1.8434845114256063e-16,
3.01063868,
1.8434845114256063e-16
],
[
0,
0,
17.87174679
]
] | [
3,
3,
3,
3,
3,
13,
47,
47,
47,
47
] | [
1,
1,
1
] | alex<agm003643441> | P4/mmm | Ag-Al-Li | 0.035019 | null | null | 0.000016 | 1,575.159178 | 40.652855 |
[
[
0,
0,
4.148814416097627
],
[
0,
0,
8.248480911080398
],
[
1.42547734,
1.42547734,
2.051480960512017
],
[
1.42547734,
1.42547734,
6.2303528218769255
]
] | [
[
2.85095468,
0,
1.7457062616880835e-16
],
[
-1.7457062616880835e-16,
2.85095468,
1.7457062616880835e-16
],
[
0,
0,
8.27165171
]
] | [
3,
13,
13,
47
] | [
1,
1,
1
] | alex<agm003166062> | P4mm | Ag-Al-Li | 0.090214 | null | null | -0 | 1,387.258388 | 61.421417 |
[
[
-1.269128995769979e-16,
2.07264494,
1.8701508323190645
],
[
2.07264494,
0,
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],
[
0,
0,
3.81753529
],
[
2.07264494,
2.07264494,
3.8175352900000004
],
[
-1.269128995769979e-16,
2.07264494,
5.72602898866759
],
[
2.07... | [
[
4.14528988,
0,
2.538257991539958e-16
],
[
-2.538257991539958e-16,
4.14528988,
2.538257991539958e-16
],
[
0,
0,
7.63507058
]
] | [
3,
3,
13,
13,
13,
13,
47,
47
] | [
1,
1,
1
] | alex<agm003627747> | P4/nmm | Ag-Al-Li | 0.041176 | null | null | -0.000057 | 1,387.258388 | 63.191505 |
[
[
2.28727559484952,
-1.8150463926549274,
1.5579730835635627e-18
],
[
0,
0,
0
],
[
2.583951074455289,
0.9075231963274637,
0.6223914372203511
],
[
1.1436377974247602,
-0.9075231963274637,
2.3992221299999996
]
] | [
[
0.8469623178189913,
-3.630092785309855,
1.7768306927796487
],
[
3.727588871880049,
0,
-1.7768306927796487
],
[
-0.8469623178189913,
3.630092785309855,
3.0216135672203515
]
] | [
3,
13,
13,
47
] | [
1,
1,
1
] | alex<agm003166069> | I-4m2 | Ag-Al-Li | 0.03789 | null | null | -0 | 1,387.258388 | 62.318695 |
[
[
1.3976893409601867,
0,
2.3632917178907293
],
[
0,
0,
0
],
[
1.012139915410307,
2.195174543329553,
-1.4157013338391675
],
[
-0.3855494255498797,
2.195174543329553,
1.5826815482701027
]
] | [
[
2.7953786819203734,
0,
-0.6350911642185406
],
[
-0.7710988510997594,
4.390349086659106,
-2.1963115034597944
],
[
0,
0,
5.3616746
]
] | [
3,
13,
13,
47
] | [
1,
1,
1
] | alex<agm003166057> | C2/m | Ag-Al-Li | 0.090174 | null | null | 0 | 1,387.258388 | 68.717163 |
[
[
1.468036455,
0,
8.989130728236887e-17
],
[
0,
0,
2.478241755
],
[
-1.3966410752119986e-16,
2.2808879689791284,
-0.9691399636748792
],
[
1.4680364549999998,
2.2808879689791284,
1.5091017913251208
]
] | [
[
2.93607291,
0,
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],
[
-2.793282150423997e-16,
4.561775937958257,
-1.9382799273497584
],
[
0,
0,
4.95648351
]
] | [
3,
13,
13,
47
] | [
1,
1,
1
] | alex<agm003166066> | Cmmm | Ag-Al-Li | 0.084089 | null | null | -0 | 1,387.258388 | 56.900394 |
[
[
1.4390448089560717,
2.29199317,
-0.030817345021031242
],
[
0.6627080519935649,
0,
1.1937568619552446
],
[
2.215381565918579,
0,
3.7556801380026923
],
[
-1.4034410496540478e-16,
2.29199317,
2.505535845
]
] | [
[
2.878089617912144,
0,
-0.06163469004206276
],
[
-2.8068820993080956e-16,
4.58398634,
2.8068820993080956e-16
],
[
0,
0,
5.01107169
]
] | [
3,
13,
13,
47
] | [
1,
1,
1
] | alex<agm003166058> | P2/m | Ag-Al-Li | 0.091289 | null | null | 0.000024 | 1,387.258388 | 70.569527 |
[
[
-2.660847514474223,
-1.6734404324447225,
-5.878882042856796
],
[
2.1404659294250674,
0.7174256859067778,
-1.3748704561451888
],
[
-3.7024913939722675,
1.1128262429843194,
-4.313793671636503
],
[
-0.7649673743270445,
0.07964729512340463,
-2.93995882736548... | [
[
-2.7776036933177823,
4.296976483351807,
-0.8848104895086847
],
[
5.116550515299449,
0,
-0.8848104895086847
],
[
-2.3389468219816663,
-4.296976483351807,
-5.877846430982631
]
] | [
21,
21,
21,
21,
29,
29,
29,
29,
29,
29
] | [
1,
1,
1
] | alex<agm003205055> | Fdd2 | Cu-Sc | 0.064756 | null | null | -0.000002 | 2,461.453007 | 89.673843 |
[
[
1.424202685,
1.424202685,
1.7441452595223161e-16
],
[
0,
0,
6.207716320570351
],
[
0,
0,
2.1091309194296484
],
[
1.424202685,
1.424202685,
4.15842362
]
] | [
[
2.84840537,
0,
1.7441452595223161e-16
],
[
-1.7441452595223161e-16,
2.84840537,
1.7441452595223161e-16
],
[
0,
0,
8.31684724
]
] | [
3,
13,
13,
47
] | [
1,
1,
1
] | alex<agm003166067> | P4/mmm | Ag-Al-Li | 0.088029 | null | null | -0 | 1,387.258388 | 61.917904 |
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