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{
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{
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{
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"structure_string": "Al6 P2 H58 S4 O56\n1.0\n9.649625 0.015725 4.398678\n2.864282 10.690902 0.726305\n0.114690 0.120724 11.273800\nAl P H S O\n6 2 58 4 56\ndirect\n0.745596 0.383171 0.973027 Al\n0.254404 0.616829 0.026973 Al\n0.730274 0.379929 0.670190 Al\n0.269726 0.620071 0.329810 Al\n0.446138 0.059109 0.905825 Al\n0.553862 0.940891 0.094175 Al\n0.482116 0.338689 0.941840 P\n0.517884 0.661311 0.058160 P\n0.913382 0.373764 0.744112 H\n0.086618 0.626236 0.255888 H\n0.102369 0.802846 0.951589 H\n0.897631 0.197154 0.048411 H\n0.939167 0.164216 0.897790 H\n0.060833 0.835784 0.102210 H\n0.304598 0.548125 0.787875 H\n0.695402 0.451875 0.212125 H\n0.344205 0.679370 0.775728 H\n0.655795 0.320630 0.224272 H\n0.006611 0.408430 0.902852 H\n0.993389 0.591570 0.097148 H\n0.896053 0.543343 0.915404 H\n0.103947 0.456657 0.084596 H\n0.871828 0.495940 0.473304 H\n0.128172 0.504060 0.526696 H\n0.986728 0.366411 0.475135 H\n0.013272 0.633589 0.524865 H\n0.828876 0.169512 0.533818 H\n0.171124 0.830488 0.466182 H\n0.852032 0.136425 0.666143 H\n0.147968 0.863575 0.333857 H\n0.730348 0.615357 0.674192 H\n0.269652 0.384643 0.325808 H\n0.590116 0.586396 0.792062 H\n0.409884 0.413604 0.207938 H\n0.531017 0.402637 0.597695 H\n0.468983 0.597363 0.402305 H\n0.657498 0.442452 0.474581 H\n0.342502 0.557548 0.525419 H\n0.718118 0.992968 0.860647 H\n0.281882 0.007032 0.139353 H\n0.478325 0.147763 0.682185 H\n0.521675 0.852237 0.317815 H\n0.608381 0.018602 0.656992 H\n0.391619 0.981398 0.343008 H\n0.233081 0.205393 0.869572 H\n0.766919 0.794607 0.130428 H\n0.215983 0.066243 0.875574 H\n0.784017 0.933757 0.124426 H\n0.433103 0.871859 0.772190 H\n0.566897 0.128141 0.227810 H\n0.423648 0.826932 0.913625 H\n0.576352 0.173068 0.086375 H\n0.932161 0.745091 0.855047 H\n0.067839 0.254909 0.144953 H\n0.772176 0.727993 0.924857 H\n0.227824 0.272007 0.075143 H\n0.762381 0.955078 0.476314 H\n0.237619 0.044922 0.523686 H\n0.680527 0.168319 0.359030 H\n0.319473 0.831681 0.640970 H\n0.514251 0.234641 0.419991 H\n0.485749 0.765359 0.580009 H\n0.854827 0.709133 0.713237 H\n0.145173 0.290867 0.286763 H\n0.806673 0.781062 0.600422 H\n0.193327 0.218938 0.399578 H\n0.042241 0.954963 0.746721 S\n0.957759 0.045037 0.253279 S\n0.259092 0.356221 0.671109 S\n0.740908 0.643779 0.328891 S\n0.414733 0.227285 0.959464 O\n0.585267 0.772715 0.040536 O\n0.558769 0.362767 0.796178 O\n0.441231 0.637233 0.203822 O\n0.592065 0.308141 0.005686 O\n0.407935 0.691859 0.994314 O\n0.638154 0.546533 0.982694 O\n0.361846 0.453467 0.017306 O\n0.815639 0.363247 0.787793 O\n0.184361 0.636753 0.212207 O\n0.869119 0.221436 0.974854 O\n0.130881 0.778564 0.025146 O\n0.307110 0.615444 0.839241 O\n0.692890 0.384556 0.160759 O\n0.903771 0.455384 0.946347 O\n0.096229 0.544616 0.053653 O\n0.886993 0.421424 0.527078 O\n0.113007 0.578576 0.472922 O\n0.823782 0.205934 0.613456 O\n0.176218 0.794066 0.386544 O\n0.656318 0.564416 0.700009 O\n0.343682 0.435584 0.299991 O\n0.637059 0.387167 0.551364 O\n0.362941 0.612833 0.448636 O\n0.619168 0.993742 0.921577 O\n0.380832 0.006258 0.078423 O\n0.534981 0.090139 0.724122 O\n0.465019 0.909861 0.275878 O\n0.256492 0.120111 0.906428 O\n0.743508 0.879889 0.093572 O\n0.440891 0.896253 0.851246 O\n0.559109 0.103747 0.148754 O\n0.901607 0.001750 0.738966 O\n0.098393 0.998250 0.261034 O\n0.040869 0.844421 0.831530 O\n0.959131 0.155579 0.168470 O\n0.077799 0.054866 0.798353 O\n0.922201 0.945134 0.201647 O\n0.160723 0.912104 0.612074 O\n0.839277 0.087896 0.387926 O\n0.189511 0.335744 0.814707 O\n0.810488 0.664256 0.185293 O\n0.330438 0.462317 0.652212 O\n0.669562 0.537683 0.347788 O\n0.373188 0.242280 0.601578 O\n0.626812 0.757720 0.398422 O\n0.147347 0.390224 0.619996 O\n0.852653 0.609776 0.380004 O\n0.870823 0.689689 0.858236 O\n0.129177 0.310311 0.141764 O\n0.721975 0.917458 0.562013 O\n0.278025 0.082542 0.437987 O\n0.599442 0.210099 0.335737 O\n0.400558 0.789901 0.664263 O\n0.849010 0.697635 0.628504 O\n0.150990 0.302365 0.371496 O\n",
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{
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"id": "mp-1180610",
"created_at": "2022-09-04T14:39:14.950454Z",
"structure_string": "Li4 B20 O52\n1.0\n7.673442 4.878428 0.000000\n-7.673442 4.878428 0.000000\n0.000000 3.748521 12.743337\nLi B O\n4 20 52\ndirect\n0.148714 0.851286 0.250000 Li\n0.851286 0.148714 0.750000 Li\n0.603028 0.396972 0.250000 Li\n0.396972 0.603028 0.750000 Li\n0.165789 0.351212 0.168164 B\n0.648788 0.834211 0.331836 B\n0.834211 0.648788 0.831836 B\n0.351212 0.165789 0.668164 B\n0.977848 0.314713 0.046189 B\n0.685287 0.022152 0.453811 B\n0.022152 0.685287 0.953811 B\n0.314713 0.977848 0.546189 B\n0.274667 0.432943 0.974590 B\n0.567057 0.725333 0.525410 B\n0.725333 0.567057 0.025410 B\n0.432943 0.274667 0.474590 B\n0.159813 0.387016 0.345896 B\n0.612984 0.840187 0.154104 B\n0.840187 0.612984 0.654104 B\n0.387016 0.159813 0.845896 B\n0.127507 0.126815 0.322662 B\n0.873185 0.872493 0.177338 B\n0.872493 0.873185 0.677338 B\n0.126815 0.127507 0.822662 B\n0.820018 0.274345 0.032913 O\n0.725655 0.179982 0.467087 O\n0.179982 0.725655 0.967087 O\n0.274345 0.820018 0.532913 O\n0.110767 0.362843 0.959061 O\n0.637157 0.889233 0.540939 O\n0.889233 0.637157 0.040939 O\n0.362843 0.110767 0.459061 O\n0.395432 0.496060 0.883760 O\n0.503940 0.604568 0.616240 O\n0.604568 0.503940 0.116240 O\n0.496060 0.395432 0.383760 O\n0.001873 0.311079 0.145357 O\n0.688921 0.998127 0.354643 O\n0.998127 0.688921 0.854643 O\n0.311079 0.001873 0.645357 O\n0.301461 0.437044 0.073210 O\n0.562956 0.698539 0.426790 O\n0.698539 0.562956 0.926790 O\n0.437044 0.301461 0.573210 O\n0.190873 0.457739 0.244848 O\n0.542261 0.809127 0.255152 O\n0.809127 0.542261 0.755152 O\n0.457739 0.190873 0.744848 O\n0.169168 0.194466 0.216435 O\n0.805534 0.830832 0.283565 O\n0.830832 0.805534 0.783565 O\n0.194466 0.169168 0.716435 O\n0.169363 0.492775 0.423023 O\n0.507225 0.830637 0.076977 O\n0.830637 0.507225 0.576977 O\n0.492775 0.169363 0.923023 O\n0.117449 0.226224 0.392928 O\n0.773776 0.882551 0.107072 O\n0.882551 0.773776 0.607072 O\n0.226224 0.117449 0.892928 O\n0.097632 0.965233 0.353781 O\n0.034767 0.902368 0.146219 O\n0.902368 0.034767 0.646219 O\n0.965233 0.097632 0.853781 O\n0.353804 0.800951 0.116179 O\n0.199049 0.646196 0.383821 O\n0.646196 0.199049 0.883821 O\n0.800951 0.353804 0.616179 O\n0.907283 0.582156 0.343638 O\n0.417844 0.092717 0.156362 O\n0.092717 0.417844 0.656362 O\n0.582156 0.907283 0.843638 O\n0.848788 0.454700 0.310894 O\n0.545300 0.151212 0.189106 O\n0.151212 0.545300 0.689106 O\n0.454700 0.848788 0.810894 O\n",
"nsites": 76,
"nelements": 3,
"elements": [
"Li",
"B",
"O"
],
"chemical_system": "B-Li-O",
"density": 1.8726604529145234,
"density_atomic": 0.07965816793957621,
"volume": 954.076674944984,
"volume_molar": 7.5599789899361305,
"formula_full": "Li4 B20 O52",
"formula_reduced": "LiB5O13",
"formula_anonymous": "AB5C13",
"energy": -516.01081226,
"energy_per_atom": -6.789615950789473,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -507.63881226,
"band_gap": 0.0582,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9966577,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:39.074000Z",
"spacegroup": 15
}
]
}