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{
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{
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{
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{
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{
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"structure_string": "Mg14 Sn1 B1\n1.0\n6.237880 -0.000000 0.000000\n-3.118940 5.402162 -0.000000\n0.000000 -0.000000 10.186171\nMg Sn B\n14 1 1\ndirect\n0.169061 0.834530 0.125000 Mg\n0.162274 0.831136 0.625000 Mg\n0.665470 0.330939 0.125000 Mg\n0.668864 0.337726 0.625000 Mg\n0.665470 0.834530 0.125000 Mg\n0.668864 0.831136 0.625000 Mg\n0.330485 0.169515 0.388351 Mg\n0.330485 0.169515 0.861649 Mg\n0.330485 0.660971 0.388351 Mg\n0.330485 0.660971 0.861649 Mg\n0.839029 0.169515 0.388351 Mg\n0.839029 0.169515 0.861649 Mg\n0.833333 0.666667 0.374481 Mg\n0.833333 0.666667 0.875519 Mg\n0.166667 0.333333 0.125000 Sn\n0.166667 0.333333 0.625000 B\n",
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{
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{
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"structure_string": "Li4 Co2 O6\n1.0\n2.977671 0.000000 0.000000\n-0.379129 5.938513 0.000000\n-1.463382 -1.575518 5.923967\nLi Co O\n4 2 6\ndirect\n0.664923 0.337595 0.828157 Li\n0.335077 0.662405 0.171843 Li\n0.000000 0.000000 0.500000 Li\n0.000000 0.500000 0.500000 Li\n0.664810 0.820413 0.823646 Co\n0.335190 0.179587 0.176354 Co\n0.192012 0.603456 0.835264 O\n0.845569 0.924831 0.144185 O\n0.486027 0.236221 0.469794 O\n0.154431 0.075169 0.855815 O\n0.807988 0.396544 0.164736 O\n0.513973 0.763779 0.530206 O\n",
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{
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"structure_string": "Li4 Sn8 P12 O48\n1.0\n8.766232 0.000000 0.000000\n0.000000 8.874480 0.000000\n0.000000 0.000000 12.224195\nLi Sn P O\n4 8 12 48\ndirect\n0.533876 0.271328 0.822671 Li\n0.466124 0.728672 0.322671 Li\n0.033876 0.228672 0.322671 Li\n0.966124 0.771328 0.822671 Li\n0.502199 0.535015 0.117669 Sn\n0.495588 0.947924 0.879573 Sn\n0.504412 0.052076 0.379573 Sn\n0.497801 0.464985 0.617669 Sn\n0.995588 0.552076 0.379573 Sn\n0.002199 0.964985 0.617669 Sn\n0.004412 0.447924 0.879573 Sn\n0.997801 0.035015 0.117669 Sn\n0.706012 0.754031 0.501097 P\n0.642039 0.896946 0.147203 P\n0.649047 0.603155 0.852936 P\n0.350953 0.396845 0.352936 P\n0.357961 0.103054 0.647203 P\n0.293988 0.245969 0.001097 P\n0.206012 0.745969 0.001097 P\n0.149047 0.896845 0.352936 P\n0.142039 0.603054 0.647203 P\n0.850953 0.103155 0.852936 P\n0.857961 0.396946 0.147203 P\n0.793988 0.254031 0.501097 P\n0.700716 0.155741 0.420960 O\n0.696264 0.355425 0.574030 O\n0.683217 0.401057 0.162711 O\n0.674805 0.097384 0.839507 O\n0.600543 0.922253 0.027120 O\n0.603595 0.567351 0.970374 O\n0.582590 0.738037 0.184929 O\n0.600333 0.761559 0.816708 O\n0.565411 0.017851 0.219446 O\n0.574900 0.479045 0.779566 O\n0.605596 0.657831 0.576095 O\n0.597481 0.844879 0.424136 O\n0.394404 0.342169 0.076095 O\n0.402519 0.155121 0.924136 O\n0.434589 0.982149 0.719446 O\n0.425100 0.520955 0.279566 O\n0.417410 0.261963 0.684929 O\n0.399667 0.238441 0.316708 O\n0.396405 0.432649 0.470374 O\n0.399457 0.077747 0.527120 O\n0.325195 0.902616 0.339507 O\n0.316783 0.598943 0.662711 O\n0.303736 0.644575 0.074030 O\n0.299284 0.844259 0.920960 O\n0.200716 0.344259 0.920960 O\n0.196264 0.144575 0.074030 O\n0.174805 0.402616 0.339507 O\n0.183217 0.098943 0.662711 O\n0.103595 0.932649 0.470374 O\n0.100543 0.577747 0.527120 O\n0.100333 0.738441 0.316708 O\n0.082590 0.761963 0.684929 O\n0.065411 0.482149 0.719446 O\n0.074900 0.020955 0.279566 O\n0.105596 0.842169 0.076095 O\n0.097481 0.655121 0.924136 O\n0.902519 0.344879 0.424136 O\n0.894404 0.157831 0.576095 O\n0.934589 0.517851 0.219446 O\n0.925100 0.979045 0.779566 O\n0.917410 0.238037 0.184929 O\n0.899667 0.261559 0.816708 O\n0.899457 0.422253 0.027120 O\n0.896405 0.067351 0.970374 O\n0.816783 0.901057 0.162711 O\n0.825195 0.597384 0.839507 O\n0.799284 0.655741 0.420960 O\n0.803736 0.855425 0.574030 O\n",
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{
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"formula_reduced": "KAuF3",
"formula_anonymous": "ABC3",
"energy": -19.57217304,
"energy_per_atom": -3.9144346079999996,
"energy_above_hull": null,
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"decomposes_to": null,
"formation_energy": null,
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"energy_uncorrected": -18.18617304,
"band_gap": 0.0,
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"is_magnetic": false,
"total_magnetization": 0.2496345,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:22.747000Z",
"spacegroup": 221
}
]
}