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{
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"structure_string": "Te8 As8 Se16 F48\n1.0\n9.131208 0.000000 0.000000\n0.000000 13.644472 0.000000\n0.000000 0.000000 16.161641\nTe As Se F\n8 8 16 48\ndirect\n0.504557 0.781883 0.110046 Te\n0.995443 0.218117 0.610046 Te\n0.004557 0.718117 0.889954 Te\n0.185111 0.822330 0.774085 Te\n0.495443 0.281883 0.389954 Te\n0.814889 0.322330 0.725915 Te\n0.314889 0.177670 0.274085 Te\n0.685111 0.677670 0.225915 Te\n0.722547 0.728191 0.708951 As\n0.277453 0.228191 0.791049 As\n0.735117 0.538677 0.995148 As\n0.264883 0.038677 0.504852 As\n0.235117 0.961323 0.004852 As\n0.777453 0.271809 0.208951 As\n0.222547 0.771809 0.291049 As\n0.764883 0.461323 0.495148 As\n0.864838 0.916408 0.182734 Se\n0.717209 0.860330 0.296993 Se\n0.138694 0.546730 0.874771 Se\n0.135162 0.416408 0.317266 Se\n0.217209 0.639670 0.703007 Se\n0.782791 0.139670 0.796993 Se\n0.861306 0.046730 0.625229 Se\n0.361306 0.453270 0.374771 Se\n0.178199 0.244305 0.103828 Se\n0.635162 0.083592 0.682734 Se\n0.638694 0.953270 0.125229 Se\n0.282791 0.360330 0.203007 Se\n0.321801 0.755695 0.603828 Se\n0.678199 0.255695 0.896172 Se\n0.364838 0.583592 0.817266 Se\n0.821801 0.744305 0.396172 Se\n0.823311 0.838254 0.701700 F\n0.409457 0.232278 0.493338 F\n0.434658 0.288060 0.835112 F\n0.165459 0.737279 0.190427 F\n0.565342 0.788060 0.664888 F\n0.143409 0.935149 0.856752 F\n0.120177 0.881515 0.281766 F\n0.856591 0.435149 0.643248 F\n0.269378 0.971522 0.114475 F\n0.879823 0.381515 0.218234 F\n0.334541 0.262721 0.690427 F\n0.380709 0.832794 0.243796 F\n0.379823 0.118485 0.781766 F\n0.408743 0.951671 0.508515 F\n0.356591 0.064851 0.356752 F\n0.908743 0.548329 0.491485 F\n0.676689 0.161746 0.201700 F\n0.230622 0.028478 0.614475 F\n0.143584 0.750528 0.556492 F\n0.643409 0.564851 0.143248 F\n0.590543 0.732278 0.006662 F\n0.909457 0.267722 0.506662 F\n0.591257 0.451671 0.991485 F\n0.378316 0.042902 0.979164 F\n0.213385 0.192334 0.888088 F\n0.090543 0.767722 0.993338 F\n0.620177 0.618485 0.718234 F\n0.880709 0.667206 0.756204 F\n0.286615 0.807666 0.388088 F\n0.619291 0.332794 0.256204 F\n0.713385 0.307666 0.111912 F\n0.121684 0.957098 0.479164 F\n0.643584 0.749472 0.443508 F\n0.065342 0.711940 0.335112 F\n0.665459 0.762721 0.809573 F\n0.119291 0.167206 0.743796 F\n0.176689 0.338254 0.798300 F\n0.323311 0.661746 0.298300 F\n0.091257 0.048329 0.008515 F\n0.934658 0.211940 0.164888 F\n0.356416 0.249472 0.056492 F\n0.730622 0.471522 0.385525 F\n0.834541 0.237279 0.309573 F\n0.786615 0.692334 0.611912 F\n0.856416 0.250528 0.943508 F\n0.878316 0.457098 0.020836 F\n0.769378 0.528478 0.885525 F\n0.621684 0.542902 0.520836 F\n",
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{
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{
"id": "mp-1574878",
"created_at": "2022-09-04T14:42:51.319674Z",
"structure_string": "Na10 Li2 Co4 P4 C4 O28\n1.0\n0.216727 5.196159 6.743773\n-0.216073 -5.199244 6.745890\n8.835480 0.022434 0.000355\nNa Li Co P C O\n10 2 4 4 4 28\ndirect\n0.487751 0.261987 0.914371 Na\n0.986537 0.763832 0.915700 Na\n0.132843 0.874665 0.264833 Na\n0.633842 0.374675 0.265458 Na\n0.375463 0.115436 0.266137 Na\n0.875545 0.615981 0.264704 Na\n0.861916 0.130278 0.728338 Na\n0.366611 0.626110 0.730137 Na\n0.619738 0.887925 0.728385 Na\n0.123713 0.383339 0.730553 Na\n0.512933 0.737695 0.105999 Li\n0.013045 0.236206 0.105478 Li\n0.263593 0.486357 0.343175 Co\n0.763041 0.987653 0.344302 Co\n0.229578 0.013121 0.646422 Co\n0.736980 0.520204 0.646056 Co\n0.484887 0.764450 0.410535 P\n0.985643 0.265100 0.410475 P\n0.511890 0.238148 0.582509 P\n0.012936 0.736801 0.583300 P\n0.731549 0.018846 0.059409 C\n0.230663 0.519401 0.058940 C\n0.273184 0.976801 0.948863 C\n0.772842 0.477145 0.949506 C\n0.320629 0.928825 0.081946 O\n0.821564 0.428383 0.082075 O\n0.845848 0.907179 0.117331 O\n0.344192 0.405862 0.115158 O\n0.630513 0.117875 0.153986 O\n0.131480 0.618771 0.154787 O\n0.445417 0.304361 0.429270 O\n0.945257 0.804286 0.431199 O\n0.336958 0.913377 0.444519 O\n0.836137 0.412623 0.443880 O\n0.662097 0.089070 0.550430 O\n0.162092 0.587857 0.551456 O\n0.552645 0.696422 0.563141 O\n0.053510 0.198022 0.563329 O\n0.353746 0.899373 0.828728 O\n0.849180 0.396802 0.828757 O\n0.148890 0.099037 0.931093 O\n0.651196 0.602181 0.932968 O\n0.718334 0.031557 0.914989 O\n0.215961 0.533881 0.914810 O\n0.431070 0.635965 0.309115 O\n0.932889 0.135315 0.309851 O\n0.614080 0.818093 0.309738 O\n0.113982 0.319167 0.309002 O\n0.381226 0.183293 0.680149 O\n0.882068 0.683076 0.682380 O\n0.565961 0.369196 0.680219 O\n0.066356 0.867991 0.682106 O\n",
"nsites": 52,
"nelements": 6,
"elements": [
"Na",
"Li",
"Co",
"P",
"C",
"O"
],
"chemical_system": "C-Co-Li-Na-O-P",
"density": 2.94728017045546,
"density_atomic": 0.0839472926039793,
"volume": 619.4362961210625,
"volume_molar": 7.173716475180924,
"formula_full": "Na10 Li2 Co4 P4 C4 O28",
"formula_reduced": "Na5LiCo2P2(CO7)2",
"formula_anonymous": "AB2C2D2E5F14",
"energy": -355.76400101,
"energy_per_atom": -6.841615404038462,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -329.97600101,
"band_gap": 0.0490000000000003,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 5.90355,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:51.242000Z",
"spacegroup": 8
}
]
}