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{
"id": "mp-699602",
"created_at": "2022-09-04T14:40:18.004295Z",
"structure_string": "Li24 Mo16 P24 O112\n1.0\n8.219223 0.000000 0.000000\n0.000000 15.364032 0.000000\n0.000000 4.100885 17.781033\nLi Mo P O\n24 16 24 112\ndirect\n0.769335 0.116384 0.713242 Li\n0.974922 0.370868 0.341672 Li\n0.868867 0.762037 0.919698 Li\n0.368867 0.237963 0.580302 Li\n0.631133 0.762037 0.419698 Li\n0.944986 0.432126 0.143250 Li\n0.474922 0.629132 0.158328 Li\n0.025078 0.629132 0.658328 Li\n0.269335 0.883616 0.786758 Li\n0.431764 0.271566 0.732132 Li\n0.171587 0.166074 0.353801 Li\n0.444986 0.567874 0.356750 Li\n0.131133 0.237963 0.080302 Li\n0.525078 0.370868 0.841672 Li\n0.068236 0.271566 0.232132 Li\n0.671587 0.833926 0.146199 Li\n0.328413 0.166074 0.853801 Li\n0.055014 0.567874 0.856750 Li\n0.931764 0.728434 0.767868 Li\n0.730665 0.116384 0.213242 Li\n0.828413 0.833926 0.646199 Li\n0.230665 0.883616 0.286758 Li\n0.568236 0.728434 0.267868 Li\n0.555014 0.432126 0.643250 Li\n0.012365 0.325019 0.917283 Mo\n0.483153 0.844771 0.956903 Mo\n0.485847 0.577535 0.855186 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0.487490 P\n0.652844 0.890679 0.518869 P\n0.201358 0.797470 0.628311 P\n0.810558 0.885239 0.294178 P\n0.798642 0.202530 0.371689 P\n0.545188 0.243446 0.832277 O\n0.042243 0.718919 0.863415 O\n0.330438 0.553291 0.773395 O\n0.889692 0.568785 0.451601 O\n0.534377 0.707216 0.001105 O\n0.417959 0.937858 0.339838 O\n0.327592 0.839674 0.044260 O\n0.998748 0.559669 0.119234 O\n0.389692 0.431215 0.048399 O\n0.016965 0.098024 0.742576 O\n0.049435 0.953150 0.412056 O\n0.662912 0.865586 0.030001 O\n0.169562 0.553291 0.273395 O\n0.636075 0.973891 0.454508 O\n0.457757 0.718919 0.363415 O\n0.363925 0.026109 0.545492 O\n0.677155 0.651547 0.502094 O\n0.983035 0.901976 0.257424 O\n0.572569 0.672116 0.803828 O\n0.136075 0.026109 0.045492 O\n0.154487 0.504364 0.681959 O\n0.721439 0.134069 0.332027 O\n0.072569 0.327884 0.696172 O\n0.863925 0.973891 0.954508 O\n0.280488 0.622098 0.894727 O\n0.845725 0.319290 0.003606 O\n0.172408 0.839674 0.544260 O\n0.808335 0.209813 0.607614 O\n0.801865 0.835232 0.752179 O\n0.542243 0.281081 0.636585 O\n0.498748 0.440331 0.380766 O\n0.674385 0.282000 0.367344 O\n0.833813 0.707972 0.136390 O\n0.166187 0.292028 0.863610 O\n0.110308 0.431215 0.548399 O\n0.168410 0.168846 0.622236 O\n0.454812 0.756554 0.167723 O\n0.654275 0.319290 0.503606 O\n0.191665 0.790187 0.392386 O\n0.825615 0.282000 0.867344 O\n0.549435 0.046850 0.087944 O\n0.672408 0.160326 0.955740 O\n0.406548 0.404273 0.735074 O\n0.950565 0.046850 0.587944 O\n0.322845 0.348453 0.497906 O\n0.780488 0.377902 0.605273 O\n0.954812 0.243446 0.332277 O\n0.345725 0.680710 0.496394 O\n0.761669 0.979377 0.795045 O\n0.895870 0.563695 0.591195 O\n0.889734 0.907349 0.097943 O\n0.427431 0.327884 0.196172 O\n0.082041 0.937858 0.839838 O\n0.177155 0.348453 0.997906 O\n0.691665 0.209813 0.107614 O\n0.395870 0.436305 0.908805 O\n0.162912 0.134414 0.469999 O\n0.965623 0.707216 0.501105 O\n0.582041 0.062142 0.660162 O\n0.516965 0.901976 0.757424 O\n0.050316 0.186476 0.996996 O\n0.261669 0.020623 0.704955 O\n0.001252 0.440331 0.880766 O\n0.325615 0.718000 0.632656 O\n0.389734 0.092651 0.402057 O\n0.698135 0.835232 0.252179 O\n0.483035 0.098024 0.242576 O\n0.450565 0.953150 0.912056 O\n0.906548 0.595727 0.764926 O\n0.308335 0.790187 0.892386 O\n0.093452 0.404273 0.235074 O\n0.301865 0.164768 0.747821 O\n0.666187 0.707972 0.636390 O\n0.104130 0.436305 0.408805 O\n0.837088 0.865586 0.530001 O\n0.604130 0.563695 0.091195 O\n0.465623 0.292784 0.998895 O\n0.337088 0.134414 0.969999 O\n0.957757 0.281081 0.136585 O\n0.333813 0.292028 0.363610 O\n0.827592 0.160326 0.455740 O\n0.668410 0.831154 0.877764 O\n0.449684 0.186476 0.496996 O\n0.345513 0.504364 0.181959 O\n0.778561 0.134069 0.832027 O\n0.174385 0.718000 0.132656 O\n0.278561 0.865931 0.667973 O\n0.822845 0.651547 0.002094 O\n0.198135 0.164768 0.247821 O\n0.927431 0.672116 0.303828 O\n0.610266 0.907349 0.597943 O\n0.550316 0.813524 0.503004 O\n0.654487 0.495636 0.818041 O\n0.034377 0.292784 0.498895 O\n0.917959 0.062142 0.160162 O\n0.501252 0.559669 0.619234 O\n0.593452 0.595727 0.264926 O\n0.219512 0.622098 0.394727 O\n0.110266 0.092651 0.902057 O\n0.331590 0.168846 0.122236 O\n0.154275 0.680710 0.996394 O\n0.669562 0.446709 0.226605 O\n0.221439 0.865931 0.167973 O\n0.831590 0.831154 0.377764 O\n0.610308 0.568785 0.951601 O\n0.830438 0.446709 0.726605 O\n0.949684 0.813524 0.003004 O\n0.738331 0.979377 0.295045 O\n0.719512 0.377902 0.105273 O\n0.845513 0.495636 0.318041 O\n0.045188 0.756554 0.667723 O\n0.238331 0.020623 0.204955 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Li",
"Mo",
"P",
"O"
],
"chemical_system": "Li-Mo-O-P",
"density": 3.133337188355174,
"density_atomic": 0.07838260865034621,
"volume": 2245.3960518858366,
"volume_molar": 7.683006299093621,
"formula_full": "Li24 Mo16 P24 O112",
"formula_reduced": "Li3Mo2P3O14",
"formula_anonymous": "A2B3C3D14",
"energy": -1330.40442749,
"energy_per_atom": -7.5591160652840905,
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"is_stable": null,
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"energy_uncorrected": -1202.22842749,
"band_gap": 1.2828000000000004,
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"is_magnetic": true,
"total_magnetization": 16.0075114,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:51.165000Z",
"spacegroup": 14
},
{
"id": "mp-1197294",
"created_at": "2022-09-04T14:44:52.098779Z",
"structure_string": "Al8 Si8 P8 H72 C24 N8 Cl48\n1.0\n0.000000 -13.321522 0.000000\n-14.560164 0.000000 7.095609\n-0.040760 0.000000 -16.889159\nAl Si P H C N Cl\n8 8 8 72 24 8 48\ndirect\n0.410224 0.376455 0.114335 Al\n0.910224 0.623545 0.385665 Al\n0.589776 0.623545 0.885665 Al\n0.089776 0.376455 0.614335 Al\n0.406815 0.861947 0.626373 Al\n0.906815 0.138053 0.873627 Al\n0.593185 0.138053 0.373627 Al\n0.093185 0.861947 0.126373 Al\n0.341985 0.157601 0.021068 Si\n0.841985 0.842399 0.478932 Si\n0.658015 0.842399 0.978932 Si\n0.158015 0.157601 0.521068 Si\n0.344338 0.780479 0.415584 Si\n0.844338 0.219521 0.084416 Si\n0.655662 0.219521 0.584416 Si\n0.155662 0.780479 0.915584 Si\n0.438098 0.250181 0.919546 P\n0.938098 0.749819 0.580454 P\n0.561902 0.749819 0.080454 P\n0.061902 0.250181 0.419546 P\n0.438049 0.663364 0.492678 P\n0.938049 0.336636 0.007322 P\n0.561951 0.336636 0.507322 P\n0.061951 0.663364 0.992678 P\n0.287909 0.005018 0.919283 H\n0.787909 0.994982 0.580717 H\n0.712091 0.994982 0.080717 H\n0.212091 0.005018 0.419283 H\n0.309621 0.067381 0.857792 H\n0.809621 0.932619 0.642208 H\n0.690379 0.932619 0.142208 H\n0.190379 0.067381 0.357792 H\n0.412788 0.020767 0.892488 H\n0.912788 0.979233 0.607512 H\n0.587212 0.979233 0.107512 H\n0.087212 0.020767 0.392488 H\n0.205415 0.250199 0.123083 H\n0.705415 0.749801 0.376917 H\n0.794585 0.749801 0.876917 H\n0.294585 0.250199 0.623083 H\n0.171261 0.214565 0.010293 H\n0.671261 0.785435 0.489707 H\n0.828739 0.785435 0.989707 H\n0.328739 0.214565 0.510293 H\n0.169084 0.134395 0.055730 H\n0.669084 0.865605 0.444270 H\n0.830916 0.865605 0.944270 H\n0.330916 0.134395 0.555730 H\n0.427088 0.189959 0.163900 H\n0.927088 0.810041 0.336100 H\n0.572912 0.810041 0.836100 H\n0.072912 0.189959 0.663900 H\n0.373398 0.078528 0.113000 H\n0.873398 0.921472 0.387000 H\n0.626602 0.921472 0.887000 H\n0.126602 0.078528 0.613000 H\n0.489258 0.100891 0.073182 H\n0.989258 0.899109 0.426818 H\n0.510742 0.899109 0.926818 H\n0.010742 0.100891 0.573182 H\n0.317211 0.613302 0.313428 H\n0.817211 0.386698 0.186572 H\n0.682789 0.386698 0.686572 H\n0.182789 0.613302 0.813428 H\n0.306021 0.686859 0.261802 H\n0.806021 0.313141 0.238198 H\n0.693979 0.313141 0.738198 H\n0.193979 0.686859 0.761802 H\n0.427183 0.656407 0.283741 H\n0.927183 0.343593 0.216259 H\n0.572817 0.343593 0.716259 H\n0.072817 0.656407 0.783741 H\n0.490312 0.852415 0.377963 H\n0.990312 0.147585 0.122037 H\n0.509688 0.147585 0.622037 H\n0.009688 0.852415 0.877963 H\n0.373555 0.890461 0.354977 H\n0.873555 0.109539 0.145023 H\n0.626445 0.109539 0.645023 H\n0.126445 0.890461 0.854977 H\n0.418875 0.936964 0.465205 H\n0.918875 0.063036 0.034795 H\n0.581125 0.063036 0.534795 H\n0.081125 0.936964 0.965205 H\n0.200959 0.874246 0.505589 H\n0.700959 0.125754 0.994411 H\n0.799041 0.125754 0.494411 H\n0.299041 0.874246 0.005589 H\n0.168619 0.809083 0.392210 H\n0.668619 0.190917 0.107790 H\n0.831381 0.190917 0.607790 H\n0.331381 0.809083 0.892210 H\n0.175593 0.753926 0.462560 H\n0.675593 0.246074 0.037440 H\n0.824407 0.246074 0.537440 H\n0.324407 0.753926 0.962560 H\n0.339414 0.054415 0.912007 C\n0.839414 0.945585 0.587993 C\n0.660586 0.945585 0.087993 C\n0.160586 0.054415 0.412007 C\n0.209807 0.193931 0.056440 C\n0.709807 0.806069 0.443560 C\n0.790193 0.806069 0.943560 C\n0.290193 0.193931 0.556440 C\n0.415596 0.130129 0.100410 C\n0.915596 0.869871 0.399590 C\n0.584404 0.869871 0.899590 C\n0.084404 0.130129 0.600410 C\n0.350676 0.673627 0.309940 C\n0.850676 0.326373 0.190060 C\n0.649324 0.326373 0.690060 C\n0.149324 0.673627 0.809940 C\n0.413980 0.874041 0.403206 C\n0.913980 0.125959 0.096794 C\n0.586020 0.125959 0.596794 C\n0.086020 0.874041 0.903206 C\n0.209832 0.807594 0.448075 C\n0.709832 0.192406 0.051925 C\n0.790168 0.192406 0.551925 C\n0.290168 0.807594 0.948075 C\n0.407691 0.255384 0.012225 N\n0.907691 0.744616 0.487775 N\n0.592309 0.744616 0.987775 N\n0.092309 0.255384 0.512225 N\n0.407704 0.762930 0.505914 N\n0.907704 0.237070 0.994086 N\n0.592296 0.237070 0.494086 N\n0.092296 0.762930 0.005914 N\n0.559037 0.431555 0.147246 Cl\n0.059037 0.568445 0.352754 Cl\n0.440963 0.568445 0.852754 Cl\n0.940963 0.431555 0.647246 Cl\n0.349827 0.367399 0.228219 Cl\n0.849827 0.632601 0.271781 Cl\n0.650173 0.632601 0.771781 Cl\n0.150173 0.367399 0.728219 Cl\n0.314813 0.463595 0.080823 Cl\n0.814813 0.536405 0.419177 Cl\n0.685187 0.536405 0.919177 Cl\n0.185187 0.463595 0.580823 Cl\n0.514897 0.358258 0.926208 Cl\n0.014897 0.641742 0.573792 Cl\n0.485103 0.641742 0.073792 Cl\n0.985103 0.358258 0.426208 Cl\n0.321467 0.241042 0.840770 Cl\n0.821467 0.758958 0.659230 Cl\n0.678533 0.758958 0.159230 Cl\n0.178533 0.241042 0.340770 Cl\n0.525539 0.144393 0.845639 Cl\n0.025539 0.855607 0.654361 Cl\n0.474461 0.855607 0.154361 Cl\n0.974461 0.144393 0.345639 Cl\n0.337596 0.983613 0.630640 Cl\n0.837596 0.016387 0.869360 Cl\n0.662404 0.016387 0.369360 Cl\n0.162404 0.983613 0.130640 Cl\n0.557273 0.896535 0.675065 Cl\n0.057273 0.103465 0.824935 Cl\n0.442727 0.103465 0.324935 Cl\n0.942727 0.896535 0.175065 Cl\n0.317022 0.815337 0.704748 Cl\n0.817022 0.184663 0.795252 Cl\n0.682978 0.184663 0.295252 Cl\n0.182978 0.815337 0.204748 Cl\n0.531028 0.594698 0.392583 Cl\n0.031028 0.405302 0.107417 Cl\n0.468972 0.405302 0.607417 Cl\n0.968972 0.594698 0.892583 Cl\n0.321731 0.577962 0.471945 Cl\n0.821731 0.422038 0.028055 Cl\n0.678269 0.422038 0.528055 Cl\n0.178269 0.577962 0.971945 Cl\n0.509836 0.660941 0.595107 Cl\n0.009836 0.339059 0.904893 Cl\n0.490164 0.339059 0.404893 Cl\n0.990164 0.660941 0.095107 Cl\n",
"nsites": 176,
"nelements": 7,
"elements": [
"Al",
"Si",
"P",
"H",
"C",
"N",
"Cl"
],
"chemical_system": "Al-C-Cl-H-N-P-Si",
"density": 1.4495213635520043,
"density_atomic": 0.0536628891122941,
"volume": 3279.7339634790296,
"volume_molar": 11.222170217854213,
"formula_full": "Al8 Si8 P8 H72 C24 N8 Cl48",
"formula_reduced": "AlSiPH9C3NCl6",
"formula_anonymous": "ABCDE3F6G9",
"energy": -871.0751025,
"energy_per_atom": -4.949290355113636,
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"energy_uncorrected": -838.7151025,
"band_gap": 3.5842,
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"is_magnetic": false,
"total_magnetization": 0.0,
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"updated_at": "2021-11-28T01:36:44.031000Z",
"spacegroup": 14
},
{
"id": "mp-652856",
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{
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"updated_at": "2021-11-28T01:37:24.198000Z",
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},
{
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"updated_at": "2021-11-28T01:35:07.712000Z",
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},
{
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{
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{
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{
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