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"formula_full": "Y2 Al8 Ni2",
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"updated_at": "2021-11-28T01:35:15.793000Z",
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},
{
"id": "mp-695215",
"created_at": "2022-09-04T14:46:21.674477Z",
"structure_string": "Y2 Al9 Si27 N45 O3\n1.0\n7.897910 0.000000 0.000000\n-3.919287 -6.887710 0.000000\n-0.054861 0.017245 -17.235833\nY Al Si N O\n2 9 27 45 3\ndirect\n0.322771 0.652297 0.610662 Y\n0.342472 0.673075 0.265659 Y\n0.903311 0.481251 0.618251 Al\n0.586369 0.096980 0.280865 Al\n0.429176 0.504177 0.108944 Al\n0.081222 0.564255 0.783086 Al\n0.072001 0.560402 0.445601 Al\n0.079352 0.572273 0.106969 Al\n0.076742 0.245670 0.347495 Al\n0.076309 0.244118 0.683298 Al\n0.087457 0.255942 0.010385 Al\n0.832837 0.761236 0.852605 Si\n0.830229 0.754782 0.518065 Si\n0.824828 0.763443 0.182094 Si\n0.915112 0.486571 0.946641 Si\n0.909661 0.486845 0.280352 Si\n0.910694 0.173143 0.846530 Si\n0.919184 0.173868 0.515085 Si\n0.915539 0.174723 0.176537 Si\n0.512426 0.432559 0.943992 Si\n0.513854 0.418709 0.614205 Si\n0.516672 0.426127 0.280957 Si\n0.569802 0.083044 0.944394 Si\n0.572462 0.082681 0.613945 Si\n0.754105 0.827111 0.685761 Si\n0.750148 0.825506 0.353013 Si\n0.749365 0.833161 0.015838 Si\n0.485804 0.914876 0.782370 Si\n0.489212 0.915245 0.448567 Si\n0.491073 0.924887 0.109830 Si\n0.256096 0.091639 0.849284 Si\n0.251038 0.079420 0.515885 Si\n0.252965 0.083698 0.182978 Si\n0.167992 0.913186 0.685199 Si\n0.162789 0.915532 0.012842 Si\n0.167157 0.912322 0.347750 Si\n0.439572 0.515905 0.780253 Si\n0.434932 0.509369 0.447071 Si\n0.996883 0.983744 0.679325 N\n0.994536 0.981946 0.350113 N\n0.684589 0.682749 0.932651 N\n0.675803 0.673945 0.600686 N\n0.669579 0.683340 0.266731 N\n0.995838 0.328581 0.924257 N\n0.017389 0.334606 0.592253 N\n0.004745 0.337275 0.259484 N\n0.667413 0.334652 0.957730 N\n0.651441 0.317493 0.635951 N\n0.674917 0.349961 0.306534 N\n0.396164 0.345608 0.851076 N\n0.390621 0.339009 0.522876 N\n0.387460 0.336990 0.195978 N\n0.653084 0.039156 0.854968 N\n0.655458 0.038373 0.525394 N\n0.659247 0.041318 0.186276 N\n0.598693 0.936055 0.686062 N\n0.596673 0.928234 0.358435 N\n0.605979 0.952470 0.019689 N\n0.691992 0.682987 0.767930 N\n0.685333 0.677301 0.436558 N\n0.692736 0.694359 0.100288 N\n0.320493 0.008204 0.932081 N\n0.318097 0.987583 0.598733 N\n0.314086 0.986447 0.265967 N\n0.317509 0.998453 0.767281 N\n0.312178 0.988544 0.434632 N\n0.310378 0.996200 0.099552 N\n0.346334 0.668645 0.795544 N\n0.340121 0.681505 0.138210 N\n0.341102 0.665240 0.474595 N\n0.003295 0.006347 0.847141 N\n0.000821 0.999545 0.517055 N\n0.002484 0.005933 0.185771 N\n0.994350 0.990783 0.011832 N\n0.354362 0.413886 0.354530 N\n0.355983 0.410955 0.685590 N\n0.353123 0.391648 0.015028 N\n0.072886 0.666529 0.684364 N\n0.067597 0.658795 0.347294 N\n0.046283 0.662772 0.014013 N\n0.976378 0.306519 0.764377 N\n0.997398 0.316644 0.098791 N\n0.981485 0.303821 0.432960 N\n0.950955 0.624449 0.858033 O\n0.948574 0.623471 0.523070 O\n0.941093 0.620245 0.194586 O\n",
"nsites": 86,
"nelements": 5,
"elements": [
"Y",
"Al",
"Si",
"N",
"O"
],
"chemical_system": "Al-N-O-Si-Y",
"density": 3.28928140203628,
"density_atomic": 0.0917231877858582,
"volume": 937.603697341834,
"volume_molar": 6.565559816847631,
"formula_full": "Y2 Al9 Si27 N45 O3",
"formula_reduced": "Y2Al9Si27(N15O)3",
"formula_anonymous": "A2B3C9D27E45",
"energy": -706.7374888700001,
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"energy_uncorrected": -688.43148887,
"band_gap": 2.4673,
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"total_magnetization": 0.0003073,
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"updated_at": "2021-11-28T01:37:32.517000Z",
"spacegroup": 1
}
]
}