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{
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{
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{
"id": "mp-1228448",
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{
"id": "mp-1244868",
"created_at": "2022-09-04T14:43:56.406968Z",
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{
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{
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"id": "mp-1244997",
"created_at": "2022-09-04T14:39:24.566636Z",
"structure_string": "Al40 O60\n1.0\n10.407909 -0.090054 -0.097592\n-0.088275 10.310454 -0.298999\n-0.099726 -0.312462 10.477937\nAl O\n40 60\ndirect\n0.254051 0.439152 0.284411 Al\n0.227290 0.035629 0.403343 Al\n0.492443 0.723548 0.638067 Al\n0.547437 0.865458 0.916231 Al\n0.256089 0.897668 0.603693 Al\n0.067262 0.287149 0.812391 Al\n0.628973 0.138571 0.761222 Al\n0.236002 0.941328 0.931796 Al\n0.463741 0.594484 0.857301 Al\n0.755444 0.613731 0.511078 Al\n0.496485 0.924853 0.427827 Al\n0.758616 0.327868 0.299665 Al\n0.816034 0.862312 0.396801 Al\n0.343709 0.702538 0.235598 Al\n0.149273 0.656860 0.475982 Al\n0.218252 0.155330 0.147490 Al\n0.797474 0.385890 0.054360 Al\n0.662114 0.395661 0.569854 Al\n0.687094 0.102052 0.506146 Al\n0.489641 0.247675 0.393149 Al\n0.965373 0.069518 0.332098 Al\n0.965719 0.080811 0.014662 Al\n0.706398 0.911080 0.141389 Al\n0.406205 0.967095 0.143379 Al\n0.110233 0.336841 0.562749 Al\n0.035023 0.290751 0.261465 Al\n0.910910 0.064177 0.643387 Al\n0.497539 0.438377 0.137569 Al\n0.477484 0.542285 0.416147 Al\n0.639090 0.664760 0.145326 Al\n0.246850 0.456740 0.002123 Al\n0.740480 0.565735 0.818013 Al\n0.213237 0.609730 0.731288 Al\n0.927374 0.578765 0.214108 Al\n0.301248 0.140730 0.714815 Al\n0.982674 0.587011 0.928579 Al\n0.503247 0.328851 0.871495 Al\n0.071136 0.785837 0.209829 Al\n0.691203 0.119566 0.013890 Al\n0.984916 0.820105 0.824644 Al\n0.958426 0.899613 0.282662 O\n0.303430 0.070223 0.033473 O\n0.742189 0.042801 0.671042 O\n0.583822 0.653168 0.510387 O\n0.395984 0.354988 0.002946 O\n0.265348 0.068512 0.565020 O\n0.209817 0.288021 0.708668 O\n0.754117 0.526832 0.652345 O\n0.818002 0.991963 0.052999 O\n0.561945 0.735103 0.797282 O\n0.455904 0.197906 0.760323 O\n0.103626 0.148750 0.401564 O\n0.984140 0.935686 0.710518 O\n0.501602 0.398223 0.501350 O\n0.580940 0.034859 0.133904 O\n0.731655 0.792176 0.252543 O\n0.662901 0.935409 0.439989 O\n0.771697 0.563137 0.144951 O\n0.089672 0.680901 0.833360 O\n0.413714 0.360577 0.281663 O\n0.840996 0.468856 0.914590 O\n0.272231 0.976751 0.772267 O\n0.299968 0.559973 0.884025 O\n0.843035 0.217863 0.031863 O\n0.201198 0.868807 0.430173 O\n0.186951 0.743746 0.624092 O\n0.429665 0.859849 0.569371 O\n0.181989 0.323234 0.160901 O\n0.089356 0.433525 0.920215 O\n0.383637 0.607474 0.683347 O\n0.656920 0.220170 0.377994 O\n0.575485 0.470749 0.805038 O\n0.307879 0.598855 0.391024 O\n0.066824 0.159611 0.908133 O\n0.634696 0.792933 0.036027 O\n0.230214 0.811755 0.172649 O\n0.532499 0.569320 0.026473 O\n0.126211 0.511483 0.600501 O\n0.051314 0.114024 0.168415 O\n0.283512 0.546088 0.153810 O\n0.390323 0.859583 0.982433 O\n0.888058 0.220424 0.316053 O\n0.004042 0.661844 0.091165 O\n0.645594 0.250498 0.909626 O\n0.051030 0.649337 0.326871 O\n0.448732 0.850062 0.272921 O\n0.747344 0.458433 0.422301 O\n0.484884 0.096163 0.465710 O\n0.927671 0.408046 0.196021 O\n0.860344 0.735301 0.487472 O\n0.131185 0.383466 0.390853 O\n0.854661 0.700184 0.853192 O\n0.517050 0.592411 0.257805 O\n0.873591 0.033606 0.472291 O\n0.653833 0.348893 0.156621 O\n0.063845 0.916281 0.961971 O\n0.979826 0.241794 0.656221 O\n0.668863 0.245158 0.627954 O\n0.318465 0.083212 0.268116 O\n0.612441 0.014578 0.878972 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.014713997579264,
"density_atomic": 0.08902905372216453,
"volume": 1123.2288317033315,
"volume_molar": 6.764242130207813,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -762.26904228,
"energy_per_atom": -7.6226904228,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -721.04904228,
"band_gap": 3.4465,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0076546,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:23.785000Z",
"spacegroup": 1
}
]
}