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{
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{
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{
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{
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"structure_string": "Li4 Si4 Ni2 O12\n1.0\n-0.003664 3.645069 3.599895\n-9.769419 3.654121 0.001847\n0.002025 -3.648689 3.602696\nLi Si Ni O\n4 4 2 12\ndirect\n0.522963 0.835291 0.913095 Li\n0.115377 0.666562 0.827769 Li\n0.827249 0.335139 0.115069 Li\n0.912744 0.166675 0.523083 Li\n0.170936 0.839493 0.399011 Si\n0.757308 0.667447 0.313906 Si\n0.313490 0.334310 0.756901 Si\n0.397791 0.162307 0.170963 Si\n0.964770 0.000485 0.964575 Ni\n0.725298 0.501170 0.725458 Ni\n0.056916 0.991611 0.594027 O\n0.785259 0.516379 0.358315 O\n0.358610 0.485204 0.784783 O\n0.593670 0.010299 0.057601 O\n0.171554 0.834236 0.078884 O\n0.758079 0.671969 0.997658 O\n0.996530 0.330277 0.757292 O\n0.077497 0.167415 0.171001 O\n0.004077 0.731252 0.468137 O\n0.481763 0.776129 0.488456 O\n0.487320 0.225533 0.481517 O\n0.466710 0.270479 0.003895 O\n",
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{
"id": "mp-1105955",
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"structure_string": "Er6 Cu6 Sb8\n1.0\n-4.771519 4.771519 4.771519\n4.771519 -4.771519 4.771519\n4.771519 4.771519 -4.771519\nEr Cu Sb\n6 6 8\ndirect\n0.875000 0.250000 0.125000 Er\n0.625000 0.750000 0.375000 Er\n0.250000 0.125000 0.875000 Er\n0.750000 0.375000 0.625000 Er\n0.125000 0.875000 0.250000 Er\n0.375000 0.625000 0.750000 Er\n0.375000 0.250000 0.625000 Cu\n0.125000 0.750000 0.875000 Cu\n0.250000 0.625000 0.375000 Cu\n0.750000 0.875000 0.125000 Cu\n0.625000 0.375000 0.250000 Cu\n0.875000 0.125000 0.750000 Cu\n0.659801 0.500000 0.000000 Sb\n0.500000 0.000000 0.659801 Sb\n0.000000 0.659801 0.500000 Sb\n0.840199 0.840199 0.840199 Sb\n0.500000 0.000000 0.159801 Sb\n0.159801 0.500000 0.000000 Sb\n0.000000 0.159801 0.500000 Sb\n0.340199 0.340199 0.340199 Sb\n",
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{
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{
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"id": "mp-510535",
"created_at": "2022-09-04T14:40:06.442694Z",
"structure_string": "Cs4 B20 O32\n1.0\n10.024569 0.000000 0.000000\n0.000000 7.179655 0.000000\n0.000000 5.269222 10.410670\nCs B O\n4 20 32\ndirect\n0.993016 0.302929 0.777085 Cs\n0.006984 0.697071 0.222915 Cs\n0.493016 0.697071 0.722915 Cs\n0.506984 0.302929 0.277085 Cs\n0.749361 0.528402 0.487771 B\n0.904948 0.270351 0.132808 B\n0.095052 0.729649 0.867192 B\n0.412405 0.131251 0.820443 B\n0.595052 0.270351 0.632808 B\n0.807812 0.851907 0.497763 B\n0.723928 0.163330 0.029351 B\n0.307812 0.148093 0.002237 B\n0.404948 0.729649 0.367192 B\n0.192188 0.148093 0.502237 B\n0.912405 0.868749 0.679557 B\n0.250639 0.471598 0.512229 B\n0.587595 0.868749 0.179557 B\n0.223928 0.836670 0.470649 B\n0.692188 0.851907 0.997763 B\n0.087595 0.131251 0.320443 B\n0.776072 0.163330 0.529351 B\n0.276072 0.836670 0.970649 B\n0.750639 0.528402 0.987771 B\n0.249361 0.471598 0.012229 B\n0.227213 0.943440 0.553299 O\n0.290709 0.265343 0.068485 O\n0.143749 0.872068 0.902878 O\n0.634858 0.750107 0.120078 O\n0.617986 0.074531 0.129681 O\n0.511934 0.760836 0.287556 O\n0.272787 0.943440 0.053299 O\n0.727213 0.056560 0.946701 O\n0.801373 0.388728 0.451170 O\n0.882014 0.074531 0.629681 O\n0.349217 0.528925 0.417680 O\n0.790709 0.734657 0.431515 O\n0.488066 0.239164 0.712444 O\n0.772787 0.056560 0.446701 O\n0.011934 0.239164 0.212444 O\n0.643749 0.127932 0.597122 O\n0.650783 0.471075 0.582320 O\n0.865142 0.750107 0.620078 O\n0.988066 0.760836 0.787556 O\n0.117986 0.925469 0.370319 O\n0.709291 0.734657 0.931515 O\n0.150783 0.528925 0.917680 O\n0.356251 0.872068 0.402878 O\n0.301373 0.611272 0.048830 O\n0.856251 0.127932 0.097122 O\n0.209291 0.265343 0.568485 O\n0.134858 0.249893 0.379922 O\n0.365142 0.249893 0.879922 O\n0.198627 0.611272 0.548830 O\n0.382014 0.925469 0.870319 O\n0.849217 0.471075 0.082320 O\n0.698627 0.388728 0.951170 O\n",
"nsites": 56,
"nelements": 3,
"elements": [
"Cs",
"B",
"O"
],
"chemical_system": "B-Cs-O",
"density": 2.7919685980489266,
"density_atomic": 0.07473775726539135,
"volume": 749.2865995583172,
"volume_molar": 8.057695307360607,
"formula_full": "Cs4 B20 O32",
"formula_reduced": "CsB5O8",
"formula_anonymous": "AB5C8",
"energy": -453.97960503,
"energy_per_atom": -8.10677866125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -431.99560503,
"band_gap": 6.2049,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0020758,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:45.500000Z",
"spacegroup": 14
}
]
}