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{
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"id": "mp-1245036",
"created_at": "2022-09-04T14:46:25.575124Z",
"structure_string": "Al40 O60\n1.0\n9.816861 0.123811 0.315287\n0.085771 11.224939 -0.100686\n0.341085 -0.097170 10.223471\nAl O\n40 60\ndirect\n0.216309 0.557707 0.605332 Al\n0.576425 0.132776 0.776908 Al\n0.983605 0.705793 0.400424 Al\n0.309311 0.584522 0.892951 Al\n0.340724 0.055309 0.578185 Al\n0.755851 0.350516 0.771446 Al\n0.184879 0.273815 0.598510 Al\n0.415194 0.006239 0.970464 Al\n0.294050 0.071286 0.263149 Al\n0.894515 0.550899 0.580799 Al\n0.812136 0.582282 0.903833 Al\n0.795852 0.105488 0.978349 Al\n0.697857 0.048864 0.496858 Al\n0.695550 0.885067 0.895979 Al\n0.045091 0.709473 0.795992 Al\n0.842050 0.341963 0.041765 Al\n0.090397 0.429461 0.851325 Al\n0.121185 0.874315 0.257296 Al\n0.595016 0.957739 0.198967 Al\n0.409295 0.813358 0.755929 Al\n0.478412 0.217841 0.439739 Al\n0.186166 0.841449 0.994760 Al\n0.581294 0.713878 0.334275 Al\n0.774906 0.207212 0.291374 Al\n0.215023 0.803620 0.561020 Al\n0.040508 0.111064 0.459154 Al\n0.912274 0.896189 0.629440 Al\n0.558771 0.479766 0.004074 Al\n0.705419 0.378201 0.491685 Al\n0.576438 0.561578 0.694248 Al\n0.381618 0.441856 0.254354 Al\n0.695442 0.759929 0.598204 Al\n0.405039 0.703247 0.154569 Al\n0.091860 0.286809 0.275002 Al\n0.121263 0.078447 0.976354 Al\n0.808996 0.524069 0.249169 Al\n0.334970 0.252811 0.034113 Al\n0.090091 0.486057 0.129994 Al\n0.885412 0.735073 0.108500 Al\n0.435464 0.366647 0.670175 Al\n0.432933 0.022504 0.144602 O\n0.334802 0.906026 0.630901 O\n0.868483 0.788795 0.511560 O\n0.549254 0.715662 0.720552 O\n0.923389 0.453592 0.922174 O\n0.829645 0.394183 0.614068 O\n0.117543 0.266019 0.443023 O\n0.804100 0.259667 0.895712 O\n0.963001 0.799477 0.246558 O\n0.726786 0.665895 0.240942 O\n0.451864 0.153924 0.920797 O\n0.879502 0.034905 0.542841 O\n0.593177 0.285548 0.738656 O\n0.424141 0.490092 0.790277 O\n0.768267 0.852903 0.730284 O\n0.436884 0.378406 0.079036 O\n0.286133 0.744471 0.869987 O\n0.711480 0.955786 0.059899 O\n0.670215 0.496377 0.841392 O\n0.248936 0.209206 0.195771 O\n0.457475 0.334614 0.342343 O\n0.068943 0.831698 0.682213 O\n0.146149 0.787243 0.406047 O\n0.765593 0.207603 0.121145 O\n0.702515 0.050565 0.847061 O\n0.596192 0.805137 0.470237 O\n0.720948 0.602042 0.586271 O\n0.198322 0.443343 0.253597 O\n0.157412 0.572008 0.779739 O\n0.445989 0.609383 0.012952 O\n0.681035 0.039382 0.321901 O\n0.444213 0.596371 0.279056 O\n0.950742 0.585416 0.134625 O\n0.902118 0.623435 0.755294 O\n0.028821 0.767533 0.962754 O\n0.903402 0.561129 0.390625 O\n0.945997 0.174976 0.324016 O\n0.318371 0.681677 0.595496 O\n0.186855 0.222757 0.955600 O\n0.765521 0.726687 0.976082 O\n0.243645 0.769767 0.142719 O\n0.988486 0.354189 0.149153 O\n0.161666 0.104709 0.596110 O\n0.396958 0.081684 0.404758 O\n0.558576 0.050734 0.622171 O\n0.142026 0.971577 0.116123 O\n0.513973 0.814339 0.218296 O\n0.666245 0.217023 0.463207 O\n0.196381 0.481627 0.984098 O\n0.151755 0.008520 0.355865 O\n0.063982 0.603790 0.543900 O\n0.256203 0.973670 0.904595 O\n0.758580 0.380918 0.324283 O\n0.508486 0.891328 0.883372 O\n0.381762 0.220365 0.606192 O\n0.082424 0.325732 0.731032 O\n0.715880 0.466283 0.084703 O\n0.554904 0.444310 0.567620 O\n0.284358 0.415008 0.586658 O\n0.958911 0.050876 0.943160 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.0095848176153646,
"density_atomic": 0.0888775812976084,
"volume": 1125.1431299097571,
"volume_molar": 6.775770303463524,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.24379091,
"energy_per_atom": -7.6624379091,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -725.02379091,
"band_gap": 3.417700000000001,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0036196,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:37.762000Z",
"spacegroup": 1
}
]
}