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{
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{
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{
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"structure_string": "Y9 Lu3 Al20 O48\n1.0\n-6.050007 6.045391 -6.040411\n6.050575 -6.045416 -6.041005\n-6.050048 -6.045457 -6.040437\nY Lu Al O\n9 3 20 48\ndirect\n0.125364 0.250010 0.624630 Y\n0.250162 0.625581 0.625059 Y\n0.749347 0.874411 0.875428 Y\n0.624895 0.374956 0.750034 Y\n0.875016 0.125039 0.250069 Y\n0.624884 0.250007 0.125122 Y\n0.875121 0.750000 0.374882 Y\n0.750075 0.375086 0.374884 Y\n0.250027 0.124913 0.125016 Y\n0.375020 0.625248 0.249440 Lu\n0.125302 0.874861 0.750218 Lu\n0.374600 0.749981 0.875259 Lu\n0.499125 0.998375 0.000306 Al\n0.499644 0.500191 0.499275 Al\n0.001316 0.501618 0.999256 Al\n0.000534 0.999809 0.500550 Al\n0.499254 0.500781 0.000568 Al\n0.498658 0.999221 0.501528 Al\n0.001141 0.500552 0.499142 Al\n0.000306 0.999446 0.999416 Al\n0.126483 0.376694 0.249267 Al\n0.374037 0.123300 0.750216 Al\n0.623937 0.750000 0.626068 Al\n0.875141 0.250001 0.874864 Al\n0.250003 0.874664 0.375412 Al\n0.749923 0.625334 0.124666 Al\n0.876137 0.626052 0.749997 Al\n0.623953 0.873946 0.249919 Al\n0.374627 0.249998 0.375376 Al\n0.126369 0.749999 0.123635 Al\n0.749276 0.124265 0.625507 Al\n0.250223 0.375728 0.874996 Al\n0.578303 0.878003 0.099915 O\n0.477923 0.678448 0.400207 O\n0.022086 0.621993 0.799698 O\n0.921345 0.821552 0.700523 O\n0.122325 0.702554 0.976121 O\n0.321326 0.797450 0.080233 O\n0.381719 0.403630 0.416275 O\n0.180095 0.096378 0.521915 O\n0.300021 0.418073 0.680026 O\n0.201945 0.521945 0.882081 O\n0.595977 0.978053 0.820000 O\n0.901892 0.081922 0.618058 O\n0.418059 0.117730 0.901940 O\n0.519371 0.319609 0.598282 O\n0.980320 0.382263 0.199676 O\n0.082127 0.180390 0.300235 O\n0.882455 0.300985 0.019526 O\n0.679485 0.199014 0.918525 O\n0.617694 0.598379 0.581618 O\n0.820001 0.901612 0.480698 O\n0.699856 0.581793 0.320213 O\n0.800568 0.480294 0.117904 O\n0.401801 0.019708 0.179730 O\n0.098005 0.918220 0.381919 O\n0.418141 0.300289 0.179802 O\n0.519907 0.199705 0.382157 O\n0.980313 0.598287 0.319703 O\n0.082003 0.901710 0.117990 O\n0.882391 0.581972 0.598106 O\n0.680028 0.480867 0.901687 O\n0.617446 0.019138 0.300845 O\n0.819929 0.918020 0.199587 O\n0.699260 0.117890 0.480142 O\n0.800648 0.320203 0.581552 O\n0.401962 0.382088 0.918652 O\n0.098261 0.179801 0.019544 O\n0.578545 0.700393 0.821606 O\n0.477992 0.799595 0.621859 O\n0.020053 0.402238 0.679804 O\n0.917965 0.097762 0.882183 O\n0.122255 0.421706 0.399810 O\n0.321544 0.523936 0.098132 O\n0.377927 0.976049 0.702404 O\n0.178482 0.078291 0.799455 O\n0.298068 0.881724 0.521901 O\n0.202171 0.680269 0.415996 O\n0.596378 0.618274 0.083661 O\n0.903733 0.819728 0.978102 O\n",
"nsites": 80,
"nelements": 4,
"elements": [
"Y",
"Lu",
"Al",
"O"
],
"chemical_system": "Al-Lu-O-Y",
"density": 4.946418025599728,
"density_atomic": 0.09051856344394124,
"volume": 883.7966153709956,
"volume_molar": 6.652934526219644,
"formula_full": "Y9 Lu3 Al20 O48",
"formula_reduced": "Y9Lu3Al20O48",
"formula_anonymous": "A3B9C20D48",
"energy": -679.50070279,
"energy_per_atom": -8.493758784875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -646.52470279,
"band_gap": 4.544499999999999,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:19.845000Z",
"spacegroup": 5
}
]
}