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{
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{
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{
"id": "mp-1225843",
"created_at": "2022-09-04T14:47:29.763623Z",
"structure_string": "K6 Te3 H32 O28\n1.0\n7.847692 -0.090911 -2.236514\n-1.446404 9.020245 -1.958877\n-0.158335 0.009061 10.279215\nK Te H O\n6 3 32 28\ndirect\n0.382583 0.808240 0.044793 K\n0.618628 0.192166 0.956721 K\n0.991950 0.520189 0.303349 K\n0.037085 0.465919 0.707264 K\n0.415752 0.783687 0.412303 K\n0.578588 0.214539 0.587823 K\n0.127223 0.151154 0.048818 Te\n0.869734 0.843490 0.944266 Te\n0.000884 0.005903 0.500549 Te\n0.814878 0.785880 0.521333 H\n0.207507 0.234741 0.494638 H\n0.163250 0.758262 0.592571 H\n0.830032 0.258236 0.420849 H\n0.213482 0.026865 0.842897 H\n0.786329 0.973064 0.150577 H\n0.274630 0.640346 0.646688 H\n0.717272 0.367127 0.351819 H\n0.960002 0.176998 0.221045 H\n0.041353 0.823041 0.776592 H\n0.371798 0.450430 0.475663 H\n0.683298 0.524566 0.531921 H\n0.292912 0.313858 0.338377 H\n0.641985 0.653560 0.644076 H\n0.445740 0.092002 0.270576 H\n0.553183 0.907337 0.728791 H\n0.634103 0.043436 0.323796 H\n0.366374 0.959101 0.677763 H\n0.078187 0.640550 0.096437 H\n0.920056 0.357961 0.901390 H\n0.736279 0.677159 0.120921 H\n0.266745 0.319083 0.880436 H\n0.512361 0.673033 0.808870 H\n0.485164 0.328249 0.192421 H\n0.717779 0.735294 0.273472 H\n0.286161 0.260128 0.728074 H\n0.923264 0.098097 0.715871 H\n0.073224 0.906078 0.283272 H\n0.408150 0.516331 0.816167 H\n0.597305 0.483755 0.187171 H\n0.180430 0.504976 0.089077 H\n0.819901 0.494884 0.909150 H\n0.907565 0.137191 0.631441 O\n0.089524 0.870502 0.369509 O\n0.279280 0.060407 0.945307 O\n0.719126 0.935607 0.049429 O\n0.660297 0.664325 0.181072 O\n0.342921 0.332669 0.820554 O\n0.190431 0.656684 0.561672 O\n0.794058 0.357491 0.445272 O\n0.917429 0.036640 0.887678 O\n0.080614 0.957585 0.104944 O\n0.397248 0.619062 0.806822 O\n0.602590 0.380190 0.196901 O\n0.971148 0.234847 0.152287 O\n0.020408 0.756694 0.836119 O\n0.790693 0.844203 0.451237 O\n0.210921 0.161535 0.554402 O\n0.509537 0.019286 0.315409 O\n0.490740 0.982233 0.686418 O\n0.190045 0.609066 0.142854 O\n0.809800 0.391051 0.854042 O\n0.328251 0.217843 0.207725 O\n0.667080 0.777809 0.786742 O\n0.125913 0.319257 0.973350 O\n0.872225 0.677120 0.021840 O\n0.874096 0.084395 0.353448 O\n0.121582 0.926232 0.649507 O\n0.271296 0.370090 0.426512 O\n0.596622 0.586465 0.545425 O\n",
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{
"id": "mp-766508",
"created_at": "2022-09-04T14:40:28.463481Z",
"structure_string": "Li10 Mn4 Fe2 B8 O24\n1.0\n9.159014 0.000000 0.000000\n0.000000 5.297302 0.000000\n0.000000 4.997649 9.762095\nLi Mn Fe B O\n10 4 2 8 24\ndirect\n0.235319 0.489217 0.348637 Li\n0.918708 0.458216 0.370641 Li\n0.245335 0.936973 0.879203 Li\n0.418628 0.545670 0.127067 Li\n0.733724 0.500238 0.161215 Li\n0.754665 0.936973 0.379203 Li\n0.764681 0.489217 0.848637 Li\n0.081292 0.458216 0.870641 Li\n0.581372 0.545670 0.627067 Li\n0.266276 0.500238 0.661215 Li\n0.571000 0.972079 0.880476 Mn\n0.080639 0.025223 0.623225 Mn\n0.429000 0.972079 0.380476 Mn\n0.919361 0.025223 0.123225 Mn\n0.744999 0.068436 0.609950 Fe\n0.255001 0.068436 0.109950 Fe\n0.574761 0.452987 0.381968 B\n0.914820 0.969154 0.864852 B\n0.074673 0.545624 0.121065 B\n0.410348 0.035652 0.631579 B\n0.085180 0.969154 0.364852 B\n0.425239 0.452987 0.881968 B\n0.589652 0.035652 0.131579 B\n0.925327 0.545624 0.621065 B\n0.585486 0.821174 0.091033 O\n0.916724 0.324326 0.585148 O\n0.203160 0.679478 0.124346 O\n0.939225 0.614901 0.153353 O\n0.541313 0.128338 0.666395 O\n0.282979 0.158830 0.643012 O\n0.439082 0.387811 0.346295 O\n0.698713 0.290918 0.389316 O\n0.783445 0.864761 0.843222 O\n0.045954 0.880608 0.831010 O\n0.084256 0.170308 0.414819 O\n0.411192 0.679078 0.912172 O\n0.083276 0.324326 0.085148 O\n0.414514 0.821174 0.591033 O\n0.458687 0.128338 0.166395 O\n0.717021 0.158830 0.143012 O\n0.796840 0.679478 0.624346 O\n0.060775 0.614901 0.653353 O\n0.216555 0.864761 0.343222 O\n0.954046 0.880608 0.331010 O\n0.560918 0.387811 0.846295 O\n0.301287 0.290918 0.889316 O\n0.588808 0.679078 0.412172 O\n0.915744 0.170308 0.914819 O\n",
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{
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{
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"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -331.62942345,
"band_gap": 4.2461,
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"total_magnetization": 39.9993539,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:55.569000Z",
"spacegroup": 14
}
]
}