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"id": "mp-1245196",
"created_at": "2022-09-04T14:44:11.612329Z",
"structure_string": "Al40 O60\n1.0\n10.625872 0.290030 0.144216\n0.304159 10.539015 -0.277020\n0.151033 -0.279788 10.167740\nAl O\n40 60\ndirect\n0.822510 0.540381 0.643275 Al\n0.686275 0.834171 0.302496 Al\n0.432818 0.717156 0.785647 Al\n0.919404 0.792372 0.039854 Al\n0.848079 0.511879 0.103087 Al\n0.328370 0.003943 0.664434 Al\n0.176728 0.672364 0.542488 Al\n0.053023 0.395269 0.541285 Al\n0.363792 0.292592 0.242537 Al\n0.794805 0.316187 0.853065 Al\n0.545746 0.652197 0.511009 Al\n0.266247 0.455413 0.700379 Al\n0.700085 0.270753 0.608276 Al\n0.707220 0.778960 0.679792 Al\n0.552665 0.996425 0.104578 Al\n0.006956 0.888942 0.592821 Al\n0.308274 0.031614 0.159967 Al\n0.835393 0.027364 0.808528 Al\n0.521374 0.456837 0.815894 Al\n0.515042 0.082231 0.417410 Al\n0.583131 0.080355 0.734370 Al\n0.178142 0.623443 0.961556 Al\n0.021071 0.449246 0.835296 Al\n0.118005 0.805429 0.308865 Al\n0.348526 0.680290 0.136670 Al\n0.459582 0.360013 0.519196 Al\n0.036501 0.207286 0.999867 Al\n0.549705 0.290633 0.019381 Al\n0.944498 0.727225 0.775662 Al\n0.110024 0.089524 0.444069 Al\n0.807124 0.113894 0.366522 Al\n0.566777 0.494461 0.250021 Al\n0.388065 0.833824 0.405844 Al\n0.324290 0.205502 0.911969 Al\n0.283534 0.896504 0.939986 Al\n0.633398 0.690790 0.036352 Al\n0.130796 0.448211 0.183291 Al\n0.069041 0.160021 0.727567 Al\n0.044556 0.020664 0.191145 Al\n0.922182 0.612327 0.367940 Al\n0.955870 0.043923 0.356447 O\n0.104647 0.347707 0.046544 O\n0.715797 0.177298 0.769133 O\n0.957858 0.037239 0.677056 O\n0.450923 0.241309 0.383836 O\n0.804355 0.380564 0.693742 O\n0.175856 0.509816 0.569625 O\n0.406307 0.976908 0.505011 O\n0.605482 0.131828 0.032903 O\n0.079669 0.673130 0.395834 O\n0.336999 0.187343 0.094505 O\n0.061278 0.327874 0.709462 O\n0.064674 0.248575 0.462483 O\n0.721320 0.474589 0.198385 O\n0.305768 0.727880 0.967258 O\n0.868828 0.810151 0.621364 O\n0.454295 0.016819 0.257189 O\n0.891517 0.426694 0.948468 O\n0.778294 0.675305 0.790768 O\n0.095783 0.769224 0.676857 O\n0.187310 0.059280 0.284197 O\n0.921251 0.184799 0.870838 O\n0.508283 0.630505 0.154690 O\n0.894699 0.894226 0.904675 O\n0.705874 0.626629 0.553896 O\n0.415941 0.942621 0.026326 O\n0.972170 0.560736 0.723920 O\n0.181970 0.491696 0.852990 O\n0.290002 0.800354 0.259877 O\n0.168581 0.158143 0.874730 O\n0.642884 0.849879 0.125598 O\n0.337666 0.321692 0.624761 O\n0.491150 0.369398 0.168295 O\n0.975252 0.525445 0.213378 O\n0.758488 0.252659 0.446396 O\n0.953387 0.133900 0.119148 O\n0.178167 0.978076 0.053147 O\n0.333750 0.714872 0.506066 O\n0.508190 0.502018 0.420834 O\n0.113992 0.905595 0.457018 O\n0.550249 0.772826 0.384312 O\n0.417805 0.094945 0.786830 O\n0.217585 0.581205 0.122781 O\n0.571119 0.387769 0.649699 O\n0.536088 0.762641 0.659371 O\n0.646850 0.386672 0.923669 O\n0.391762 0.558435 0.739055 O\n0.802362 0.671272 0.057613 O\n0.545087 0.639383 0.896953 O\n0.818854 0.739551 0.330127 O\n0.323593 0.867361 0.771301 O\n0.582710 0.135239 0.572594 O\n0.922567 0.497440 0.488635 O\n0.423806 0.336387 0.904396 O\n0.186499 0.079666 0.615488 O\n0.015140 0.847679 0.177483 O\n0.685400 0.944819 0.758556 O\n0.029364 0.692993 0.939836 O\n0.235202 0.388703 0.293346 O\n0.681666 0.007314 0.345384 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9790587930424755,
"density_atomic": 0.08797610172647624,
"volume": 1136.6723239330026,
"volume_molar": 6.845200732720859,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -766.1534608100001,
"energy_per_atom": -7.661534608100001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -724.93346081,
"band_gap": 3.2057,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0032048,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:28.466000Z",
"spacegroup": 1
}
]
}