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{
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{
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"created_at": "2022-09-04T14:39:11.838695Z",
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{
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{
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"structure_string": "Al40 O60\n1.0\n10.388244 -0.090680 0.845423\n-0.109426 10.841897 -0.197429\n0.810601 -0.202105 10.339281\nAl O\n40 60\ndirect\n0.250341 0.546326 0.502314 Al\n0.707991 0.110519 0.829517 Al\n0.970595 0.664415 0.308298 Al\n0.375679 0.645380 0.849686 Al\n0.397462 0.057045 0.550498 Al\n0.858823 0.341233 0.720557 Al\n0.140298 0.257001 0.581698 Al\n0.426708 0.168142 0.880952 Al\n0.133187 0.244875 0.280233 Al\n0.946847 0.577852 0.572646 Al\n0.732120 0.601962 0.820853 Al\n0.894471 0.095199 0.031469 Al\n0.667443 0.986357 0.505945 Al\n0.683759 0.898509 0.955623 Al\n0.073341 0.693125 0.756408 Al\n0.819522 0.321332 0.132134 Al\n0.047502 0.268649 0.891847 Al\n0.091744 0.956733 0.288207 Al\n0.545758 0.937282 0.269086 Al\n0.469079 0.929116 0.758418 Al\n0.422472 0.240686 0.406702 Al\n0.203400 0.739853 0.043145 Al\n0.471082 0.646450 0.346083 Al\n0.848027 0.117040 0.298404 Al\n0.309063 0.825363 0.460198 Al\n0.892853 0.086524 0.553403 Al\n0.123203 0.947727 0.605348 Al\n0.599965 0.401134 0.961241 Al\n0.603053 0.420174 0.423585 Al\n0.521715 0.672820 0.613202 Al\n0.368656 0.398241 0.232130 Al\n0.760037 0.780570 0.581692 Al\n0.547734 0.688137 0.044391 Al\n0.922222 0.384179 0.399506 Al\n0.206121 0.051672 0.030648 Al\n0.745366 0.543344 0.191987 Al\n0.286443 0.341184 0.999718 Al\n0.077143 0.479229 0.108166 Al\n0.842240 0.852515 0.237986 Al\n0.390009 0.385032 0.668207 Al\n0.314878 0.185043 0.027488 O\n0.303666 0.928449 0.600204 O\n0.885283 0.697667 0.488095 O\n0.679954 0.660968 0.679301 O\n0.909282 0.471038 0.124551 O\n0.868605 0.425662 0.573846 O\n0.059011 0.289001 0.448286 O\n0.885980 0.256534 0.969942 O\n0.993415 0.823394 0.288124 O\n0.580520 0.625528 0.194191 O\n0.587650 0.222088 0.898720 O\n0.055699 0.094302 0.607486 O\n0.809931 0.182092 0.700323 O\n0.422853 0.541958 0.712170 O\n0.801751 0.941762 0.592826 O\n0.427901 0.402976 0.058014 O\n0.444136 0.770047 0.756622 O\n0.574525 0.888093 0.103750 O\n0.744249 0.429444 0.827697 O\n0.189671 0.382056 0.173201 O\n0.298112 0.262811 0.314865 O\n0.060648 0.845794 0.719728 O\n0.169500 0.898068 0.425681 O\n0.764204 0.166103 0.170683 O\n0.800277 0.020282 0.924770 O\n0.603932 0.819521 0.538882 O\n0.564117 0.577757 0.458240 O\n0.014516 0.525536 0.377009 O\n0.191854 0.675640 0.873820 O\n0.564404 0.562742 0.918244 O\n0.699797 0.930404 0.327080 O\n0.332341 0.539469 0.332028 O\n0.821639 0.686538 0.230769 O\n0.910751 0.621966 0.756731 O\n0.105588 0.636375 0.147051 O\n0.762900 0.430113 0.337766 O\n0.964209 0.046530 0.385733 O\n0.353576 0.683897 0.518630 O\n0.074494 0.117705 0.955904 O\n0.708019 0.738343 0.943546 O\n0.375065 0.698128 0.019198 O\n0.949156 0.269156 0.258579 O\n0.302655 0.184912 0.555770 O\n0.474598 0.068279 0.379949 O\n0.530230 0.040401 0.629778 O\n0.188057 0.895776 0.086139 O\n0.437136 0.813730 0.327869 O\n0.752509 0.134028 0.461576 O\n0.137727 0.394975 0.952668 O\n0.152315 0.093530 0.206683 O\n0.112068 0.612127 0.595574 O\n0.351295 0.022451 0.855016 O\n0.512115 0.356184 0.305580 O\n0.607723 0.967695 0.834403 O\n0.363669 0.304205 0.816833 O\n0.031957 0.312112 0.731635 O\n0.688369 0.415150 0.095098 O\n0.513915 0.323490 0.542919 O\n0.255776 0.404879 0.580319 O\n0.905236 0.981584 0.148994 O\n",
"nsites": 100,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.9277778441399933,
"density_atomic": 0.08646169791953845,
"volume": 1156.5814968503203,
"volume_molar": 6.965096574444125,
"formula_full": "Al40 O60",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -770.17768356,
"energy_per_atom": -7.7017768356,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -728.95768356,
"band_gap": 3.7275,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0065094,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:02.067000Z",
"spacegroup": 1
},
{
"id": "mp-1247845",
"created_at": "2022-09-04T14:41:54.654657Z",
"structure_string": "Al10 O15\n1.0\n2.512055 0.000508 1.445994\n0.837831 2.368219 1.445994\n-4.734383 -3.347716 51.565606\nAl O\n10 15\ndirect\n0.796092 0.796092 0.240777 Al\n0.217982 0.217982 0.356410 Al\n0.701053 0.701053 0.526573 Al\n0.584537 0.584537 0.616406 Al\n0.616705 0.616705 0.676764 Al\n0.547881 0.547881 0.756903 Al\n0.477846 0.477846 0.837687 Al\n0.510506 0.510506 0.898013 Al\n0.397782 0.397782 0.990155 Al\n0.406638 0.406638 0.052251 Al\n0.876510 0.876510 0.021312 O\n0.000993 0.000993 0.066489 O\n0.962578 0.962578 0.140820 O\n0.989373 0.989373 0.202234 O\n0.058064 0.058064 0.255152 O\n0.024850 0.024850 0.395082 O\n0.956271 0.956271 0.341995 O\n0.889863 0.889863 0.488207 O\n0.958156 0.958156 0.541898 O\n0.987658 0.987658 0.602389 O\n0.206608 0.206608 0.692175 O\n0.096091 0.096091 0.647456 O\n0.995672 0.995672 0.867545 O\n0.885784 0.885784 0.822705 O\n0.104506 0.104506 0.912606 O\n",
"nsites": 25,
"nelements": 2,
"elements": [
"Al",
"O"
],
"chemical_system": "Al-O",
"density": 2.557096237184478,
"density_atomic": 0.07551491068666658,
"volume": 331.0604458466793,
"volume_molar": 7.974770419828239,
"formula_full": "Al10 O15",
"formula_reduced": "Al2O3",
"formula_anonymous": "A2B3",
"energy": -169.99371382,
"energy_per_atom": -6.799748552800001,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -159.68871382,
"band_gap": 0.0,
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"is_magnetic": true,
"total_magnetization": 4.9193705,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:33.691000Z",
"spacegroup": 8
}
]
}