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{
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{
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{
"id": "mp-766500",
"created_at": "2022-09-04T14:47:24.783878Z",
"structure_string": "Li10 Mn6 B8 O24\n1.0\n9.175182 0.000000 0.000000\n0.000000 5.308933 0.000000\n0.000000 5.040083 9.787156\nLi Mn B O\n10 6 8 24\ndirect\n0.231254 0.502820 0.339043 Li\n0.918605 0.453813 0.373480 Li\n0.417269 0.541638 0.129244 Li\n0.733779 0.511409 0.149951 Li\n0.744527 0.065643 0.622192 Li\n0.768746 0.502820 0.839043 Li\n0.081395 0.453813 0.873480 Li\n0.255473 0.065643 0.122192 Li\n0.582731 0.541638 0.629244 Li\n0.266221 0.511409 0.649951 Li\n0.579281 0.978195 0.876546 Mn\n0.240827 0.934523 0.889655 Mn\n0.069468 0.025199 0.618277 Mn\n0.420719 0.978195 0.376546 Mn\n0.759173 0.934523 0.389655 Mn\n0.930532 0.025199 0.118277 Mn\n0.571041 0.455969 0.378864 B\n0.910232 0.963751 0.867562 B\n0.073286 0.544041 0.119520 B\n0.415416 0.031046 0.634867 B\n0.089768 0.963751 0.367562 B\n0.428959 0.455969 0.878864 B\n0.584584 0.031046 0.134867 B\n0.926714 0.544041 0.619520 B\n0.581184 0.832729 0.084246 O\n0.910172 0.320826 0.588516 O\n0.195973 0.709515 0.112111 O\n0.937535 0.607157 0.154178 O\n0.545211 0.122384 0.669197 O\n0.283434 0.131087 0.657224 O\n0.436631 0.385653 0.345310 O\n0.699964 0.322868 0.376288 O\n0.780862 0.843202 0.857984 O\n0.038004 0.863603 0.833482 O\n0.082640 0.177562 0.407231 O\n0.422230 0.675364 0.915030 O\n0.089828 0.320826 0.088516 O\n0.418816 0.832729 0.584246 O\n0.454789 0.122384 0.169197 O\n0.716566 0.131087 0.157224 O\n0.804027 0.709515 0.612111 O\n0.062465 0.607157 0.654178 O\n0.219138 0.843202 0.357984 O\n0.961996 0.863603 0.333482 O\n0.563369 0.385653 0.845310 O\n0.300036 0.322868 0.876288 O\n0.577770 0.675364 0.415030 O\n0.917360 0.177562 0.907231 O\n",
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{
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"structure_string": "Na16 V8 O32\n1.0\n8.729169 0.000000 0.000000\n0.000000 8.596641 0.000000\n0.000000 1.082940 11.218005\nNa V O\n16 8 32\ndirect\n0.447289 0.714261 0.530082 Na\n0.947289 0.285739 0.969918 Na\n0.552711 0.285739 0.469918 Na\n0.052711 0.714261 0.030082 Na\n0.718571 0.663122 0.822148 Na\n0.218571 0.336878 0.677852 Na\n0.281429 0.336878 0.177852 Na\n0.781429 0.663122 0.322148 Na\n0.817436 0.960163 0.499557 Na\n0.317436 0.039837 0.000443 Na\n0.182564 0.039837 0.500443 Na\n0.682564 0.960163 0.999557 Na\n0.341549 0.683320 0.814401 Na\n0.841549 0.316680 0.685599 Na\n0.658451 0.316680 0.185599 Na\n0.158451 0.683320 0.314401 Na\n0.027195 0.959498 0.806628 V\n0.527195 0.040502 0.693372 V\n0.972805 0.040502 0.193372 V\n0.472805 0.959498 0.306628 V\n0.029678 0.693269 0.610718 V\n0.529678 0.306731 0.889282 V\n0.970322 0.306731 0.389282 V\n0.470322 0.693269 0.110718 V\n0.028302 0.159551 0.803917 O\n0.528302 0.840449 0.696083 O\n0.971698 0.840449 0.196083 O\n0.471698 0.159551 0.303917 O\n0.187789 0.883153 0.878982 O\n0.687789 0.116847 0.621018 O\n0.812211 0.116847 0.121018 O\n0.312211 0.883153 0.378982 O\n0.875232 0.875497 0.885381 O\n0.375232 0.124503 0.614619 O\n0.124768 0.124503 0.114619 O\n0.624768 0.875497 0.385381 O\n0.022627 0.896713 0.652412 O\n0.522627 0.103287 0.847588 O\n0.977373 0.103287 0.347588 O\n0.477373 0.896713 0.152412 O\n0.910738 0.574083 0.702017 O\n0.410738 0.425917 0.797983 O\n0.089262 0.425917 0.297983 O\n0.589262 0.574083 0.202017 O\n0.964709 0.711258 0.467617 O\n0.464709 0.288742 0.032383 O\n0.035291 0.288742 0.532383 O\n0.535291 0.711258 0.967617 O\n0.214315 0.624819 0.621661 O\n0.714315 0.375181 0.878339 O\n0.785685 0.375181 0.378339 O\n0.285685 0.624819 0.121661 O\n0.619642 0.500016 0.595850 O\n0.119642 0.499984 0.904150 O\n0.380358 0.499984 0.404150 O\n0.880358 0.500016 0.095850 O\n",
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{
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"structure_string": "Ca8 Mg4 Si8 O28\n1.0\n7.814110 0.000000 0.000000\n0.000000 9.223470 0.000000\n0.000000 5.240482 8.488008\nCa Mg Si O\n8 4 8 28\ndirect\n0.556165 0.080847 0.198834 Ca\n0.718005 0.569205 0.973831 Ca\n0.781995 0.569205 0.473831 Ca\n0.056165 0.919153 0.301166 Ca\n0.443835 0.919153 0.801166 Ca\n0.943835 0.080847 0.698834 Ca\n0.218005 0.430795 0.526169 Ca\n0.281995 0.430795 0.026169 Ca\n0.896563 0.283939 0.887335 Mg\n0.603437 0.283939 0.387335 Mg\n0.103437 0.716061 0.112665 Mg\n0.396563 0.716061 0.612665 Mg\n0.271270 0.113281 0.416996 Si\n0.960047 0.339724 0.288486 Si\n0.728730 0.886719 0.583004 Si\n0.460047 0.660276 0.211514 Si\n0.771270 0.886719 0.083004 Si\n0.039953 0.660276 0.711514 Si\n0.228730 0.113281 0.916996 Si\n0.539953 0.339724 0.788486 Si\n0.727467 0.322441 0.725465 O\n0.562442 0.504001 0.359661 O\n0.071488 0.159948 0.340624 O\n0.428512 0.159948 0.840624 O\n0.571488 0.840052 0.159376 O\n0.048469 0.642548 0.555655 O\n0.062442 0.495999 0.140339 O\n0.093970 0.248075 0.781656 O\n0.451531 0.642548 0.055655 O\n0.312509 0.930834 0.432546 O\n0.593970 0.751925 0.718344 O\n0.548469 0.357452 0.944345 O\n0.906030 0.751925 0.218344 O\n0.772533 0.322441 0.225465 O\n0.937558 0.504001 0.859661 O\n0.277973 0.126150 0.573231 O\n0.951531 0.357452 0.444345 O\n0.777973 0.873850 0.926769 O\n0.272533 0.677559 0.274535 O\n0.928512 0.840052 0.659376 O\n0.222027 0.126150 0.073231 O\n0.687491 0.069166 0.567454 O\n0.227467 0.677559 0.774535 O\n0.437558 0.495999 0.640339 O\n0.812509 0.069166 0.067454 O\n0.187491 0.930834 0.932546 O\n0.722027 0.873850 0.426769 O\n0.406030 0.248075 0.281656 O\n",
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"id": "mp-760041",
"created_at": "2022-09-04T14:40:28.592990Z",
"structure_string": "Li12 Co4 P4 C4 O28\n1.0\n6.388597 0.000000 0.000000\n0.000000 8.487868 0.000000\n0.000000 0.856133 9.814005\nLi Co P C O\n12 4 4 4 28\ndirect\n0.748213 0.901983 0.617822 Li\n0.751787 0.901983 0.117822 Li\n0.986424 0.719902 0.881246 Li\n0.513576 0.719902 0.381246 Li\n0.253909 0.653613 0.609925 Li\n0.246091 0.653613 0.109925 Li\n0.753909 0.346387 0.890075 Li\n0.746091 0.346387 0.390075 Li\n0.486424 0.280098 0.618754 Li\n0.013576 0.280098 0.118754 Li\n0.248213 0.098017 0.882178 Li\n0.251787 0.098017 0.382178 Li\n0.506126 0.724905 0.876469 Co\n0.993874 0.724905 0.376469 Co\n0.006126 0.275095 0.623531 Co\n0.493874 0.275095 0.123531 Co\n0.747846 0.591161 0.640132 P\n0.752154 0.591161 0.140132 P\n0.247846 0.408839 0.859868 P\n0.252154 0.408839 0.359868 P\n0.250626 0.962111 0.648065 C\n0.249374 0.962111 0.148065 C\n0.750626 0.037889 0.851935 C\n0.749374 0.037889 0.351935 C\n0.245038 0.930621 0.523407 O\n0.740337 0.889094 0.820369 O\n0.254962 0.930621 0.023407 O\n0.266039 0.852461 0.747423 O\n0.759663 0.889094 0.320369 O\n0.233961 0.852461 0.247423 O\n0.941508 0.689898 0.584743 O\n0.557117 0.686287 0.585054 O\n0.942883 0.686287 0.085054 O\n0.558492 0.689898 0.084743 O\n0.254905 0.579583 0.905910 O\n0.747406 0.578763 0.799504 O\n0.245095 0.579583 0.405910 O\n0.752594 0.578763 0.299504 O\n0.247406 0.421237 0.700496 O\n0.754905 0.420417 0.594090 O\n0.252594 0.421237 0.200496 O\n0.745095 0.420417 0.094090 O\n0.057117 0.313713 0.914946 O\n0.441508 0.310102 0.915257 O\n0.442883 0.313713 0.414946 O\n0.058492 0.310102 0.415257 O\n0.766039 0.147539 0.752577 O\n0.240337 0.110906 0.679631 O\n0.733961 0.147539 0.252577 O\n0.745038 0.069379 0.976593 O\n0.259663 0.110906 0.179631 O\n0.754962 0.069379 0.476593 O\n",
"nsites": 52,
"nelements": 5,
"elements": [
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-O-P",
"density": 2.9298085966397434,
"density_atomic": 0.09771313753532482,
"volume": 532.1699958841378,
"volume_molar": 6.163081968197882,
"formula_full": "Li12 Co4 P4 C4 O28",
"formula_reduced": "Li3CoPCO7",
"formula_anonymous": "ABCD3E7",
"energy": -366.25222309,
"energy_per_atom": -7.0433119825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -340.46422309,
"band_gap": 2.4047,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 11.9999982,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:49.241000Z",
"spacegroup": 14
}
]
}