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{
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{
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"formula_full": "Al16 O24",
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},
{
"id": "mp-1182915",
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"structure_string": "Al8 O24\n1.0\n5.656224 0.000000 0.000000\n0.000000 8.576186 0.000000\n0.000000 7.421843 9.695697\nAl O\n8 24\ndirect\n0.037722 0.824022 0.674330 Al\n0.462278 0.824022 0.174330 Al\n0.962278 0.175978 0.325670 Al\n0.537722 0.175978 0.825670 Al\n0.446046 0.652512 0.847998 Al\n0.053954 0.652512 0.347998 Al\n0.553954 0.347488 0.152002 Al\n0.946046 0.347488 0.652002 Al\n0.291761 0.678938 0.706529 O\n0.208239 0.678938 0.206529 O\n0.708239 0.321062 0.293471 O\n0.791761 0.321062 0.793471 O\n0.805315 0.189551 0.193096 O\n0.694685 0.189551 0.693096 O\n0.194685 0.810449 0.806904 O\n0.305315 0.810449 0.306904 O\n0.411640 0.392731 0.998545 O\n0.088360 0.392731 0.498545 O\n0.588360 0.607269 0.001455 O\n0.911640 0.607269 0.501455 O\n0.937312 0.924705 0.494118 O\n0.562688 0.924705 0.994118 O\n0.062688 0.075295 0.505882 O\n0.437312 0.075295 0.005882 O\n0.774135 0.649116 0.774174 O\n0.725865 0.649116 0.274174 O\n0.225865 0.350884 0.225826 O\n0.274135 0.350884 0.725826 O\n0.293716 0.157364 0.278205 O\n0.206284 0.157364 0.778205 O\n0.706284 0.842636 0.721795 O\n0.793716 0.842636 0.221795 O\n",
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"formula_full": "Al8 O24",
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{
"id": "mp-32570",
"created_at": "2022-09-04T14:42:06.582947Z",
"structure_string": "Al16 O24\n1.0\n3.998583 4.002240 0.000000\n-3.998583 4.002240 0.000000\n0.000000 3.768176 11.835689\nAl O\n16 24\ndirect\n0.873962 0.126038 0.750000 Al\n0.677175 0.652962 0.658076 Al\n0.169046 0.652250 0.659918 Al\n0.536707 0.807548 0.417925 Al\n0.463293 0.192452 0.582075 Al\n0.000000 0.000000 0.500000 Al\n0.322825 0.347038 0.341924 Al\n0.830954 0.347750 0.340082 Al\n0.192452 0.463293 0.082075 Al\n0.126038 0.873962 0.250000 Al\n0.652962 0.677175 0.158076 Al\n0.000000 0.000000 0.000000 Al\n0.652250 0.169046 0.159918 Al\n0.807548 0.536707 0.917925 Al\n0.347038 0.322825 0.841924 Al\n0.347750 0.830954 0.840082 Al\n0.417906 0.423664 0.669118 O\n0.914284 0.432071 0.676542 O\n0.415158 0.885682 0.675079 O\n0.242165 0.766684 0.505156 O\n0.921012 0.898269 0.663605 O\n0.249640 0.231915 0.495419 O\n0.750360 0.768085 0.504581 O\n0.078988 0.101731 0.336395 O\n0.757835 0.233316 0.494844 O\n0.584842 0.114318 0.324921 O\n0.085716 0.567929 0.323458 O\n0.885682 0.415158 0.175079 O\n0.582094 0.576336 0.330882 O\n0.898269 0.921012 0.163605 O\n0.423664 0.417906 0.169118 O\n0.768085 0.750360 0.004581 O\n0.432071 0.914284 0.176542 O\n0.233316 0.757835 0.994844 O\n0.766684 0.242165 0.005156 O\n0.567929 0.085716 0.823458 O\n0.231915 0.249640 0.995419 O\n0.576336 0.582094 0.830882 O\n0.101731 0.078988 0.836395 O\n0.114318 0.584842 0.824921 O\n",
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},
{
"id": "mp-1245056",
"created_at": "2022-09-04T14:41:06.969802Z",
"structure_string": "Al40 O60\n1.0\n10.303012 0.143380 0.072359\n0.140115 10.476541 -0.094735\n0.073186 -0.092760 9.932202\nAl O\n40 60\ndirect\n0.001461 0.146718 0.576723 Al\n0.832428 0.660881 0.439000 Al\n0.248739 0.383730 0.129686 Al\n0.198588 0.471643 0.892918 Al\n0.557662 0.693786 0.522595 Al\n0.862576 0.287213 0.108069 Al\n0.356626 0.978090 0.824741 Al\n0.245106 0.669408 0.165279 Al\n0.050468 0.886167 0.799421 Al\n0.065149 0.868082 0.240874 Al\n0.934185 0.392024 0.758307 Al\n0.385620 0.832248 0.369240 Al\n0.952410 0.591145 0.154119 Al\n0.302648 0.514409 0.484847 Al\n0.793109 0.152919 0.345667 Al\n0.526673 0.301004 0.558004 Al\n0.298624 0.752055 0.679121 Al\n0.578231 0.013115 0.053644 Al\n0.491394 0.447847 0.821904 Al\n0.544816 0.298604 0.061960 Al\n0.477374 0.572965 0.206520 Al\n0.151858 0.929259 0.543122 Al\n0.151557 0.192615 0.328868 Al\n0.629403 0.886984 0.323945 Al\n0.742041 0.506908 0.010636 Al\n0.033574 0.605676 0.647839 Al\n0.735316 0.822249 0.763619 Al\n0.296704 0.189089 0.598486 Al\n0.986051 0.056664 0.073339 Al\n0.589130 0.024172 0.577588 Al\n0.880302 0.908168 0.520079 Al\n0.487414 0.147235 0.326670 Al\n0.117308 0.184822 0.875312 Al\n0.307126 0.010371 0.171652 Al\n0.598813 0.153618 0.807704 Al\n0.724944 0.521728 0.666424 Al\n0.022286 0.428867 0.405846 Al\n0.502824 0.712864 0.935093 Al\n0.799222 0.827331 0.031733 Al\n0.684238 0.431617 0.337138 Al\n0.977076 0.208546 0.991433 O\n0.681040 0.075961 0.932374 O\n0.448780 0.967549 0.281887 O\n0.914648 0.720947 0.581417 O\n0.644536 0.811769 0.920216 O\n0.127089 0.726271 0.730607 O\n0.708101 0.336293 0.044151 O\n0.134863 0.357869 0.263087 O\n0.252842 0.845534 0.226649 O\n0.738089 0.936665 0.635923 O\n0.342921 0.352580 0.550714 O\n0.263207 0.155410 0.767544 O\n0.662482 0.686766 0.676107 O\n0.004705 0.236570 0.732005 O\n0.879083 0.082666 0.475621 O\n0.094783 0.009032 0.922807 O\n0.422381 0.405743 0.131146 O\n0.337263 0.512231 0.809571 O\n0.033896 0.886645 0.413972 O\n0.508422 0.287551 0.883920 O\n0.179816 0.097078 0.500739 O\n0.061522 0.495213 0.791859 O\n0.401215 0.628567 0.575144 O\n0.814673 0.322666 0.320694 O\n0.130561 0.528432 0.510771 O\n0.671562 0.901557 0.149789 O\n0.195861 0.537215 0.059772 O\n0.005070 0.973352 0.648141 O\n0.073976 0.701600 0.191583 O\n0.121084 0.053571 0.203066 O\n0.894625 0.471882 0.599249 O\n0.940562 0.898276 0.116028 O\n0.444403 0.136092 0.512116 O\n0.320160 0.567700 0.307178 O\n0.576856 0.433535 0.663091 O\n0.037505 0.269412 0.457421 O\n0.819208 0.662271 0.066029 O\n0.913372 0.446110 0.079401 O\n0.579524 0.555164 0.927639 O\n0.234331 0.922994 0.711813 O\n0.778052 0.814636 0.389772 O\n0.642381 0.522814 0.198001 O\n0.885888 0.836833 0.857223 O\n0.560973 0.321546 0.384433 O\n0.203246 0.313333 0.967866 O\n0.499933 0.026682 0.743164 O\n0.316865 0.171324 0.263328 O\n0.648401 0.061993 0.385193 O\n0.860584 0.129807 0.184324 O\n0.688971 0.561575 0.467339 O\n0.517243 0.714824 0.331360 O\n0.923848 0.555396 0.331687 O\n0.409764 0.684331 0.087202 O\n0.643200 0.192166 0.640006 O\n0.395017 0.998376 0.008723 O\n0.531061 0.870383 0.501059 O\n0.271643 0.813583 0.497732 O\n0.792502 0.467354 0.827744 O\n0.548727 0.157604 0.155131 O\n0.398939 0.791142 0.820243 O\n",
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{
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{
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"id": "mp-684591",
"created_at": "2022-09-04T14:48:02.885082Z",
"structure_string": "Al16 O24\n1.0\n5.629663 0.000000 0.000000\n-2.806308 -4.905848 0.000000\n-0.205926 0.008838 -14.082515\nAl O\n16 24\ndirect\n0.160247 0.330546 0.169666 Al\n0.162505 0.837405 0.034122 Al\n0.659395 0.849843 0.047087 Al\n0.661481 0.320219 0.048427 Al\n0.492500 0.990464 0.377757 Al\n0.994500 0.492049 0.376896 Al\n0.828369 0.665764 0.213034 Al\n0.842299 0.664784 0.579258 Al\n0.968650 0.010344 0.757711 Al\n0.993814 0.994085 0.376409 Al\n0.143960 0.308371 0.549138 Al\n0.491742 0.491935 0.378456 Al\n0.477481 0.205416 0.701820 Al\n0.473393 0.490172 0.881984 Al\n0.313100 0.674465 0.707337 Al\n0.529384 0.030727 0.881349 Al\n0.472033 0.989116 0.110572 O\n0.512556 0.508695 0.133884 O\n0.666714 0.345412 0.307751 O\n0.666820 0.818063 0.306860 O\n0.828825 0.661641 0.453176 O\n0.979182 0.506436 0.132525 O\n0.978700 0.977067 0.131668 O\n0.018769 0.002377 0.626997 O\n0.850540 0.169833 0.448443 O\n0.134636 0.814722 0.305485 O\n0.203240 0.360850 0.781228 O\n0.028341 0.504047 0.618154 O\n0.155691 0.324179 0.298290 O\n0.316426 0.165875 0.447591 O\n0.319691 0.642577 0.445439 O\n0.351427 0.696393 0.957491 O\n0.208725 0.889181 0.781990 O\n0.493006 0.470583 0.620856 O\n0.348959 0.173642 0.960805 O\n0.641005 0.821211 0.808279 O\n0.534545 0.973672 0.642116 O\n0.655831 0.345941 0.810337 O\n0.804432 0.157420 0.972722 O\n0.803752 0.657811 0.983557 O\n",
"nsites": 40,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 3.4825522629887815,
"density_atomic": 0.10284502369406669,
"volume": 388.93471519816154,
"volume_molar": 5.855549003434601,
"formula_full": "Al16 O24",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -310.72686921,
"energy_per_atom": -7.768171730250001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -294.23886921,
"band_gap": 3.3432999999999997,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0001138,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:24.312000Z",
"spacegroup": 1
}
]
}