HTTP 200 OK
Allow: GET, HEAD, OPTIONS
Content-Type: application/json
Vary: Accept
{
"count": 146323,
"next": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12147",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nelements&page=12145",
"results": [
{
"id": "mp-1196696",
"created_at": "2022-09-04T14:40:36.771635Z",
"structure_string": "Na28 U4 H16 S16 Cl4 O80\n1.0\n0.000276 -5.445248 -0.000155\n10.384094 -2.723227 -2.740815\n10.446955 -2.722230 32.409533\nNa U H S Cl O\n28 4 16 16 4 80\ndirect\n0.000000 -0.000000 0.000000 Na\n0.000000 0.500000 0.500000 Na\n0.868917 0.750004 0.250000 Na\n0.131083 0.249996 0.750000 Na\n0.628291 0.327930 0.160995 Na\n0.117229 0.172069 0.339011 Na\n0.371709 0.672070 0.839005 Na\n0.882771 0.827931 0.660989 Na\n0.096042 0.381661 0.255519 Na\n0.733206 0.118349 0.244487 Na\n0.903958 0.618339 0.744481 Na\n0.266794 0.881651 0.755513 Na\n0.609392 0.753267 0.004340 Na\n0.366918 0.746754 0.495654 Na\n0.390608 0.246733 0.995660 Na\n0.633082 0.253246 0.504346 Na\n0.048989 0.306914 0.080857 Na\n0.436870 0.193060 0.419125 Na\n0.951011 0.693086 0.919143 Na\n0.563130 0.806940 0.580875 Na\n0.988082 0.789513 0.078303 Na\n0.855875 0.710507 0.421679 Na\n0.011918 0.210487 0.921697 Na\n0.144125 0.289493 0.578321 Na\n0.034614 0.537975 0.157803 Na\n0.730382 0.962035 0.342203 Na\n0.965386 0.462025 0.842197 Na\n0.269618 0.037965 0.657797 Na\n0.369545 0.872005 0.166741 U\n0.408533 0.627997 0.333249 U\n0.630455 0.127995 0.833259 U\n0.591467 0.372003 0.666751 U\n0.874152 0.110719 0.120209 H\n0.105062 0.389282 0.379792 H\n0.125848 0.889281 0.879791 H\n0.894938 0.610718 0.620208 H\n0.191394 0.511525 0.030613 H\n0.733498 0.988502 0.469386 H\n0.808606 0.488475 0.969387 H\n0.266502 0.011498 0.530614 H\n0.445486 0.431886 0.045270 H\n0.922657 0.068106 0.454733 H\n0.554514 0.568114 0.954730 H\n0.077343 0.931894 0.545267 H\n0.646911 0.168349 0.093650 H\n0.908918 0.331647 0.406353 H\n0.353089 0.831651 0.906350 H\n0.091082 0.668353 0.593647 H\n0.429662 0.573438 0.225250 S\n0.228344 0.926572 0.274719 S\n0.570338 0.426562 0.774750 S\n0.771656 0.073428 0.725281 S\n0.196980 0.208247 0.180043 S\n0.585320 0.291736 0.319938 S\n0.803020 0.791753 0.819957 S\n0.414680 0.708264 0.680062 S\n0.576318 0.609230 0.105634 S\n0.291162 0.890805 0.394356 S\n0.423682 0.390770 0.894366 S\n0.708838 0.109195 0.605644 S\n0.452293 0.990759 0.065370 S\n0.508448 0.509226 0.434633 S\n0.547707 0.009241 0.934630 S\n0.491552 0.490774 0.565367 S\n0.135614 0.717227 0.996099 Cl\n0.848988 0.782792 0.503902 Cl\n0.864386 0.282773 0.003901 Cl\n0.151012 0.217208 0.496098 Cl\n0.703452 0.568966 0.223154 O\n0.495566 0.931022 0.276847 O\n0.296548 0.431034 0.776846 O\n0.504434 0.068978 0.723153 O\n0.281861 0.695822 0.207108 O\n0.184753 0.804163 0.292897 O\n0.718139 0.304178 0.792892 O\n0.815247 0.195837 0.707103 O\n0.371693 0.472071 0.204226 O\n0.047960 0.027952 0.295775 O\n0.628307 0.527929 0.795774 O\n0.952040 0.972048 0.704225 O\n0.319678 0.564057 0.266870 O\n0.150642 0.935935 0.233144 O\n0.680322 0.435943 0.733130 O\n0.849358 0.064065 0.766856 O\n0.432496 0.187635 0.200658 O\n0.820735 0.312351 0.299348 O\n0.567504 0.812365 0.799342 O\n0.179265 0.687649 0.700652 O\n0.195042 0.303590 0.146962 O\n0.645623 0.196389 0.353042 O\n0.804958 0.696410 0.853038 O\n0.354377 0.803611 0.646958 O\n0.969838 0.250894 0.207500 O\n0.428263 0.249113 0.292505 O\n0.030162 0.749106 0.792500 O\n0.571737 0.750887 0.707495 O\n0.178113 0.088228 0.163358 O\n0.429624 0.411786 0.336652 O\n0.821887 0.911772 0.836642 O\n0.570376 0.588214 0.663348 O\n0.730472 0.481911 0.116304 O\n0.328670 0.018069 0.383697 O\n0.269528 0.518089 0.883696 O\n0.671330 0.981931 0.616303 O\n0.667308 0.655591 0.067139 O\n0.390075 0.844387 0.432863 O\n0.332692 0.344409 0.932861 O\n0.609925 0.155613 0.567137 O\n0.302691 0.612434 0.107501 O\n0.022641 0.887576 0.392496 O\n0.697309 0.387566 0.892499 O\n0.977359 0.112424 0.607504 O\n0.626923 0.692721 0.136795 O\n0.456500 0.807273 0.363204 O\n0.373077 0.307279 0.863205 O\n0.543500 0.192727 0.636796 O\n0.224566 0.949479 0.057331 O\n0.231337 0.550529 0.442665 O\n0.775434 0.050521 0.942669 O\n0.768663 0.449471 0.557335 O\n0.670818 0.933769 0.038302 O\n0.642884 0.566203 0.461701 O\n0.329182 0.066231 0.961698 O\n0.357116 0.433797 0.538299 O\n0.405923 0.129039 0.062615 O\n0.597587 0.370979 0.437382 O\n0.594077 0.870961 0.937385 O\n0.402413 0.629021 0.562618 O\n0.530849 0.945877 0.106901 O\n0.583647 0.554119 0.393099 O\n0.469151 0.054123 0.893099 O\n0.416353 0.445881 0.606901 O\n0.096985 0.863027 0.141254 O\n0.101194 0.636997 0.358742 O\n0.903015 0.136973 0.858746 O\n0.898806 0.363003 0.641258 O\n0.648086 0.873470 0.192555 O\n0.714087 0.626509 0.307458 O\n0.351914 0.126530 0.807445 O\n0.285913 0.373491 0.692542 O\n0.772493 0.189635 0.109539 O\n0.071693 0.310379 0.390458 O\n0.227507 0.810365 0.890461 O\n0.928307 0.689621 0.609542 O\n0.276191 0.426155 0.039567 O\n0.741923 0.073855 0.460426 O\n0.723809 0.573845 0.960433 O\n0.258077 0.926145 0.539574 O\n",
"nsites": 148,
"nelements": 6,
"elements": [
"Na",
"U",
"H",
"S",
"Cl",
"O"
],
"chemical_system": "Cl-H-Na-O-S-U",
"density": 2.961869025017091,
"density_atomic": 0.07442976350595307,
"volume": 1988.4518373911346,
"volume_molar": 8.091038418412191,
"formula_full": "Na28 U4 H16 S16 Cl4 O80",
"formula_reduced": "Na7UH4S4ClO20",
"formula_anonymous": "ABC4D4E7F20",
"energy": -926.48782576,
"energy_per_atom": -6.260052876756757,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -869.07182576,
"band_gap": 1.8628,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0091983,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:04.980000Z",
"spacegroup": 15
},
{
"id": "mp-1217613",
"created_at": "2022-09-04T14:40:39.092838Z",
"structure_string": "Ti4 H2 C2 Se8 Cl32 O10\n1.0\n8.887280 0.000000 0.000000\n0.000000 13.223764 0.000000\n0.000000 11.565401 14.100117\nTi H C Se Cl O\n4 2 2 8 32 10\ndirect\n0.996932 0.388869 0.724506 Ti\n0.002539 0.610243 0.275333 Ti\n0.997461 0.610243 0.775333 Ti\n0.003068 0.388869 0.224506 Ti\n0.864778 0.923073 0.767094 H\n0.135222 0.923073 0.267094 H\n0.769646 0.984161 0.753589 C\n0.230354 0.984161 0.253589 C\n0.167424 0.330979 0.588677 Se\n0.832214 0.668774 0.411575 Se\n0.167786 0.668774 0.911575 Se\n0.832576 0.330979 0.088677 Se\n0.265684 0.250602 0.888240 Se\n0.734070 0.749485 0.111612 Se\n0.265930 0.749485 0.611612 Se\n0.734316 0.250602 0.388240 Se\n0.676834 0.064131 0.649062 Cl\n0.322047 0.953736 0.347350 Cl\n0.677953 0.953736 0.847350 Cl\n0.323166 0.064131 0.149062 Cl\n0.487943 0.323676 0.888368 Cl\n0.512157 0.675683 0.112244 Cl\n0.487843 0.675683 0.612244 Cl\n0.512057 0.323676 0.388368 Cl\n0.769962 0.411890 0.660067 Cl\n0.229675 0.588575 0.339760 Cl\n0.770325 0.588575 0.839760 Cl\n0.230038 0.411890 0.160067 Cl\n0.948414 0.195324 0.874698 Cl\n0.051646 0.805031 0.125485 Cl\n0.948354 0.805031 0.625485 Cl\n0.051586 0.195324 0.374698 Cl\n0.170010 0.151393 0.604178 Cl\n0.830217 0.848271 0.396417 Cl\n0.169783 0.848271 0.896417 Cl\n0.829990 0.151393 0.104178 Cl\n0.407341 0.328468 0.621211 Cl\n0.592471 0.671960 0.378307 Cl\n0.407529 0.671960 0.878307 Cl\n0.592659 0.328468 0.121211 Cl\n0.111402 0.564837 0.570942 Cl\n0.888008 0.435952 0.428764 Cl\n0.111992 0.435952 0.928764 Cl\n0.888598 0.564837 0.070942 Cl\n0.349079 0.081177 0.902204 Cl\n0.649427 0.918693 0.097892 Cl\n0.350573 0.918693 0.597892 Cl\n0.650921 0.081177 0.402204 Cl\n0.223981 0.362848 0.772815 O\n0.776411 0.637599 0.227098 O\n0.223589 0.637599 0.727098 O\n0.776019 0.362848 0.272815 O\n0.075720 0.271613 0.689235 O\n0.925300 0.729106 0.311181 O\n0.074700 0.729106 0.811181 O\n0.924280 0.271613 0.189235 O\n0.966526 0.499950 0.749896 O\n0.033474 0.499950 0.249896 O\n",
"nsites": 58,
"nelements": 6,
"elements": [
"Ti",
"H",
"C",
"Se",
"Cl",
"O"
],
"chemical_system": "C-Cl-H-O-Se-Ti",
"density": 2.1481342911880543,
"density_atomic": 0.03500107024084794,
"volume": 1657.0921860643905,
"volume_molar": 17.205590339268742,
"formula_full": "Ti4 H2 C2 Se8 Cl32 O10",
"formula_reduced": "Ti2HCSe4Cl16O5",
"formula_anonymous": "ABC2D4E5F16",
"energy": -268.29145267,
"energy_per_atom": -4.625714701206896,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -241.77345267,
"band_gap": 0.3528,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 1.8971491,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:04.244000Z",
"spacegroup": 7
},
{
"id": "mp-640564",
"created_at": "2022-09-04T14:40:40.936209Z",
"structure_string": "Ag2 Sb2 C12 N8 O4 F12\n1.0\n5.171390 5.983753 0.000000\n-5.171390 5.983753 0.000000\n0.000000 0.048039 10.688679\nAg Sb C N O F\n2 2 12 8 4 12\ndirect\n0.303065 0.696935 0.750000 Ag\n0.696935 0.303065 0.250000 Ag\n0.702373 0.297627 0.750000 Sb\n0.297627 0.702373 0.250000 Sb\n0.226014 0.052632 0.941680 C\n0.184437 0.215889 0.007955 C\n0.792527 0.635067 0.069530 C\n0.815563 0.784111 0.992045 C\n0.215889 0.184437 0.507955 C\n0.052632 0.226014 0.441680 C\n0.364933 0.207473 0.430470 C\n0.784111 0.815563 0.492045 C\n0.635067 0.792527 0.569530 C\n0.947368 0.773986 0.558320 C\n0.207473 0.364933 0.930470 C\n0.773986 0.947368 0.058320 C\n0.256430 0.923797 0.888689 N\n0.772233 0.520518 0.133189 N\n0.520518 0.772233 0.633189 N\n0.076203 0.743570 0.611311 N\n0.923797 0.256430 0.388689 N\n0.743570 0.076203 0.111311 N\n0.227767 0.479482 0.866811 N\n0.479482 0.227767 0.366811 N\n0.225972 0.135687 0.616032 O\n0.135687 0.225972 0.116032 O\n0.774028 0.864313 0.383968 O\n0.864313 0.774028 0.883968 O\n0.895266 0.228425 0.857477 F\n0.104734 0.771575 0.142523 F\n0.630919 0.491359 0.855300 F\n0.228425 0.895266 0.357477 F\n0.491359 0.630919 0.355300 F\n0.508641 0.369081 0.644700 F\n0.838018 0.431508 0.652177 F\n0.161982 0.568492 0.347823 F\n0.369081 0.508641 0.144700 F\n0.568492 0.161982 0.847823 F\n0.771575 0.104734 0.642523 F\n0.431508 0.838018 0.152177 F\n",
"nsites": 40,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"O",
"F"
],
"chemical_system": "Ag-C-F-N-O-Sb",
"density": 2.528851476109752,
"density_atomic": 0.060467917450006986,
"volume": 661.5078158276374,
"volume_molar": 9.95923295188547,
"formula_full": "Ag2 Sb2 C12 N8 O4 F12",
"formula_reduced": "AgSbC6N4(OF3)2",
"formula_anonymous": "ABC2D4E6F6",
"energy": -271.30193405,
"energy_per_atom": -6.78254835125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -260.12193405,
"band_gap": 1.4559,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0013543,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.276000Z",
"spacegroup": 15
},
{
"id": "mp-567256",
"created_at": "2022-09-04T14:40:25.620927Z",
"structure_string": "P8 H76 C24 I8 N4 Cl16\n1.0\n11.149847 0.000000 0.000000\n0.000000 12.560099 0.000000\n0.000000 5.826021 14.290845\nP H C I N Cl\n8 76 24 8 4 16\ndirect\n0.749417 0.896359 0.162475 P\n0.250583 0.103641 0.837525 P\n0.617310 0.683955 0.152976 P\n0.750583 0.896359 0.662475 P\n0.882690 0.683955 0.652976 P\n0.382690 0.316045 0.847024 P\n0.117310 0.316045 0.347024 P\n0.249417 0.103641 0.337525 P\n0.194507 0.340863 0.914318 H\n0.738862 0.528012 0.161924 H\n0.978354 0.600932 0.554634 H\n0.862913 0.897559 0.292037 H\n0.445328 0.133922 0.870629 H\n0.654983 0.753918 0.796579 H\n0.558586 0.277005 0.943105 H\n0.086993 0.387780 0.181421 H\n0.382405 0.969824 0.810196 H\n0.150797 0.931125 0.432920 H\n0.739741 0.092216 0.643600 H\n0.160479 0.059111 0.987496 H\n0.029273 0.483040 0.233554 H\n0.021646 0.399068 0.445366 H\n0.423079 0.257032 0.010695 H\n0.058586 0.722995 0.556895 H\n0.916793 0.824255 0.100881 H\n0.154983 0.246082 0.703421 H\n0.970727 0.516960 0.766446 H\n0.436732 0.031411 0.405696 H\n0.054672 0.133922 0.370629 H\n0.051684 0.646413 0.754486 H\n0.305493 0.340863 0.414318 H\n0.239741 0.907784 0.856400 H\n0.849203 0.068875 0.567080 H\n0.554672 0.866078 0.129371 H\n0.882405 0.030176 0.689804 H\n0.845017 0.753918 0.296579 H\n0.076921 0.257032 0.510695 H\n0.083207 0.175745 0.899119 H\n0.345017 0.246082 0.203421 H\n0.941414 0.277005 0.443105 H\n0.760259 0.092216 0.143600 H\n0.936732 0.968589 0.094304 H\n0.721521 0.825402 0.327792 H\n0.278479 0.174598 0.672208 H\n0.650797 0.068875 0.067080 H\n0.923079 0.742968 0.489305 H\n0.913007 0.612220 0.818579 H\n0.260259 0.907784 0.356400 H\n0.948316 0.353587 0.245514 H\n0.362913 0.102441 0.207963 H\n0.583207 0.824255 0.600881 H\n0.470727 0.483040 0.733554 H\n0.586993 0.612220 0.318579 H\n0.529273 0.516960 0.266446 H\n0.805493 0.659137 0.085682 H\n0.349203 0.931125 0.932920 H\n0.416793 0.175745 0.399119 H\n0.815425 0.616596 0.211532 H\n0.660479 0.940889 0.512504 H\n0.137087 0.102441 0.707963 H\n0.441414 0.722995 0.056895 H\n0.563268 0.968589 0.594304 H\n0.945328 0.866078 0.629371 H\n0.413007 0.387780 0.681421 H\n0.448316 0.646413 0.254486 H\n0.261138 0.471988 0.838076 H\n0.839521 0.940889 0.012504 H\n0.238862 0.471988 0.338076 H\n0.478354 0.399068 0.945366 H\n0.339521 0.059111 0.487496 H\n0.063268 0.031411 0.905696 H\n0.761138 0.528012 0.661924 H\n0.521646 0.600932 0.054634 H\n0.684575 0.616596 0.711532 H\n0.315425 0.383404 0.288468 H\n0.778479 0.825402 0.827792 H\n0.694507 0.659137 0.585682 H\n0.221521 0.174598 0.172208 H\n0.637087 0.897559 0.792037 H\n0.117595 0.969824 0.310196 H\n0.617595 0.030176 0.189804 H\n0.184575 0.383404 0.788468 H\n0.576921 0.742968 0.989305 H\n0.551684 0.353587 0.745514 H\n0.812377 0.035707 0.638340 C\n0.037512 0.392566 0.241434 C\n0.531096 0.688488 0.053693 C\n0.799390 0.836523 0.281362 C\n0.740859 0.617400 0.652834 C\n0.259141 0.382600 0.347166 C\n0.962488 0.607434 0.758566 C\n0.031096 0.311512 0.446307 C\n0.687623 0.035707 0.138340 C\n0.872223 0.907348 0.084962 C\n0.968904 0.688488 0.553693 C\n0.200610 0.163477 0.718638 C\n0.127777 0.092652 0.915038 C\n0.759141 0.617400 0.152834 C\n0.187623 0.964293 0.361660 C\n0.537512 0.607434 0.258566 C\n0.240859 0.382600 0.847166 C\n0.299390 0.163477 0.218638 C\n0.627777 0.907348 0.584962 C\n0.462488 0.392566 0.741434 C\n0.312377 0.964293 0.861660 C\n0.372223 0.092652 0.415038 C\n0.468904 0.311512 0.946307 C\n0.700610 0.836523 0.781362 C\n0.218306 0.801598 0.191320 I\n0.781694 0.198402 0.808680 I\n0.140003 0.647255 0.980556 I\n0.640003 0.352745 0.519444 I\n0.718306 0.198402 0.308680 I\n0.859997 0.352745 0.019444 I\n0.281694 0.801598 0.691320 I\n0.359997 0.647255 0.480556 I\n0.136112 0.179040 0.357732 N\n0.863888 0.820960 0.642268 N\n0.636112 0.820960 0.142268 N\n0.363888 0.179040 0.857732 N\n0.384479 0.951601 0.100717 Cl\n0.718824 0.520634 0.935141 Cl\n0.999104 0.820826 0.893657 Cl\n0.281176 0.479366 0.064859 Cl\n0.440502 0.660592 0.781540 Cl\n0.059498 0.660592 0.281540 Cl\n0.500896 0.820826 0.393657 Cl\n0.615521 0.048399 0.899283 Cl\n0.000896 0.179174 0.106343 Cl\n0.559498 0.339408 0.218460 Cl\n0.499104 0.179174 0.606343 Cl\n0.781176 0.520634 0.435141 Cl\n0.940502 0.339408 0.718460 Cl\n0.884479 0.048399 0.399283 Cl\n0.218824 0.479366 0.564859 Cl\n0.115521 0.951601 0.600717 Cl\n",
"nsites": 136,
"nelements": 6,
"elements": [
"P",
"H",
"C",
"I",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-I-N-P",
"density": 1.8678231521313173,
"density_atomic": 0.06795462637380514,
"volume": 2001.3354094817698,
"volume_molar": 8.862002605787836,
"formula_full": "P8 H76 C24 I8 N4 Cl16",
"formula_reduced": "P2H19C6I2NCl4",
"formula_anonymous": "AB2C2D4E6F19",
"energy": -649.80547556,
"energy_per_atom": -4.777981437941176,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -638.53747556,
"band_gap": 2.1153,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:01.235000Z",
"spacegroup": 14
},
{
"id": "mp-556201",
"created_at": "2022-09-04T14:40:20.392089Z",
"structure_string": "Ag2 Sb2 C4 N4 Cl4 F12\n1.0\n8.885760 0.000000 0.000000\n0.000000 7.811020 0.000000\n0.000000 5.410861 9.242905\nAg Sb C N Cl F\n2 2 4 4 4 12\ndirect\n0.000000 0.000000 0.000000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.000000 0.500000 Sb\n0.500000 0.000000 0.000000 Sb\n0.169574 0.609151 0.539950 C\n0.830426 0.390849 0.460050 C\n0.169574 0.390849 0.960050 C\n0.830426 0.609151 0.039950 C\n0.092863 0.268462 0.961480 N\n0.907137 0.268462 0.461480 N\n0.092863 0.731538 0.538520 N\n0.907137 0.731538 0.038520 N\n0.269315 0.562950 0.956798 Cl\n0.269315 0.437050 0.543202 Cl\n0.730685 0.437050 0.043202 Cl\n0.730685 0.562950 0.456798 Cl\n0.438766 0.858449 0.405725 F\n0.561234 0.858449 0.905725 F\n0.297298 0.899077 0.013761 F\n0.561234 0.141551 0.594275 F\n0.549892 0.769343 0.180577 F\n0.549892 0.230657 0.319423 F\n0.438766 0.141551 0.094275 F\n0.297298 0.100923 0.486239 F\n0.702702 0.100923 0.986239 F\n0.450108 0.230657 0.819423 F\n0.450108 0.769343 0.680577 F\n0.702702 0.899077 0.513761 F\n",
"nsites": 28,
"nelements": 6,
"elements": [
"Ag",
"Sb",
"C",
"N",
"Cl",
"F"
],
"chemical_system": "Ag-C-Cl-F-N-Sb",
"density": 2.415323109677272,
"density_atomic": 0.04364627787014711,
"volume": 641.5209123514115,
"volume_molar": 13.797604409513653,
"formula_full": "Ag2 Sb2 C4 N4 Cl4 F12",
"formula_reduced": "AgSbC2N2(ClF3)2",
"formula_anonymous": "ABC2D2E2F6",
"energy": -153.17382623999998,
"energy_per_atom": -5.470493794285714,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -143.72982624,
"band_gap": 4.2664,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0008798,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:50.492000Z",
"spacegroup": 13
},
{
"id": "mp-696909",
"created_at": "2022-09-04T14:40:14.474284Z",
"structure_string": "Ni2 H32 C4 S6 N12 O14\n1.0\n16.629785 0.000000 0.000000\n0.000000 6.537935 0.000000\n0.000000 1.308695 6.917230\nNi H C S N O\n2 32 4 6 12 14\ndirect\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.000000 Ni\n0.653268 0.926486 0.046948 H\n0.153268 0.073514 0.953052 H\n0.346732 0.073514 0.953052 H\n0.846732 0.926486 0.046948 H\n0.619096 0.817475 0.866578 H\n0.119096 0.182525 0.133422 H\n0.380904 0.182525 0.133422 H\n0.880904 0.817475 0.866578 H\n0.655594 0.552874 0.138692 H\n0.155594 0.447126 0.861308 H\n0.344406 0.447126 0.861308 H\n0.844406 0.552874 0.138692 H\n0.585640 0.282552 0.333736 H\n0.085640 0.717448 0.666264 H\n0.414360 0.717448 0.666264 H\n0.914360 0.282552 0.333736 H\n0.480854 0.318974 0.374754 H\n0.980854 0.681026 0.625246 H\n0.519146 0.681026 0.625246 H\n0.019146 0.318974 0.374754 H\n0.250000 0.646047 0.205885 H\n0.750000 0.353953 0.794115 H\n0.250000 0.660866 0.423566 H\n0.750000 0.339134 0.576434 H\n0.346061 0.111949 0.484543 H\n0.846061 0.888051 0.515457 H\n0.653939 0.888051 0.515457 H\n0.153939 0.111949 0.484543 H\n0.329804 0.345429 0.379677 H\n0.829804 0.654571 0.620323 H\n0.670196 0.654571 0.620323 H\n0.170196 0.345429 0.379677 H\n0.535254 0.566730 0.213244 C\n0.035254 0.433270 0.786756 C\n0.464746 0.433270 0.786756 C\n0.964746 0.566730 0.213244 C\n0.448092 0.711659 0.195302 S\n0.948092 0.288341 0.804698 S\n0.551908 0.288341 0.804698 S\n0.051908 0.711659 0.195302 S\n0.250000 0.812226 0.781802 S\n0.750000 0.187774 0.218198 S\n0.606203 0.839393 0.006662 N\n0.106203 0.160607 0.993338 N\n0.393797 0.160607 0.993338 N\n0.893797 0.839393 0.006662 N\n0.603947 0.643998 0.130577 N\n0.103947 0.356002 0.869423 N\n0.396053 0.356002 0.869423 N\n0.896053 0.643998 0.130577 N\n0.534249 0.373414 0.313295 N\n0.034249 0.626586 0.686705 N\n0.465751 0.626586 0.686705 N\n0.965751 0.373414 0.313295 N\n0.250000 0.912218 0.956870 O\n0.750000 0.087782 0.043130 O\n0.250000 0.580072 0.844667 O\n0.750000 0.419928 0.155333 O\n0.323394 0.876334 0.662948 O\n0.823394 0.123666 0.337052 O\n0.676606 0.123666 0.337052 O\n0.176606 0.876334 0.662948 O\n0.250000 0.560463 0.336098 O\n0.750000 0.439537 0.663902 O\n0.367371 0.227670 0.386303 O\n0.867371 0.772330 0.613697 O\n0.632629 0.772330 0.613697 O\n0.132629 0.227670 0.386303 O\n",
"nsites": 70,
"nelements": 6,
"elements": [
"Ni",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Ni-O-S",
"density": 1.7269401995680025,
"density_atomic": 0.09307618855155582,
"volume": 752.0720507504055,
"volume_molar": 6.470119644686866,
"formula_full": "Ni2 H32 C4 S6 N12 O14",
"formula_reduced": "NiH16C2S3N6O7",
"formula_anonymous": "AB2C3D6E7F16",
"energy": -404.45147294,
"energy_per_atom": -5.777878184857142,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -385.41947294,
"band_gap": 2.0363,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0002443,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:51.179000Z",
"spacegroup": 11
},
{
"id": "mp-1236436",
"created_at": "2022-09-04T14:40:25.645055Z",
"structure_string": "K2 Ba1 Li1 Co1 N6 O12\n1.0\n6.823073 0.480047 -3.144920\n-2.210621 6.685867 -3.878353\n0.466199 -0.222165 7.269569\nK Ba Li Co N O\n2 1 1 1 6 12\ndirect\n0.365438 0.829821 0.619769 K\n0.722128 0.256570 0.469820 K\n0.463443 0.493556 0.982361 Ba\n0.949686 0.538107 0.173496 Li\n0.985168 0.997535 0.992518 Co\n0.195845 0.825445 0.016234 N\n0.774501 0.161413 0.964473 N\n0.164436 0.208342 0.395297 N\n0.852753 0.789469 0.602834 N\n0.164706 0.207580 0.005880 N\n0.808054 0.806531 0.014142 N\n0.669038 0.149119 0.773992 O\n0.790856 0.327923 0.156322 O\n0.224782 0.701956 0.834429 O\n0.281595 0.817456 0.196607 O\n0.316735 0.167261 0.970788 O\n0.676943 0.688082 0.493104 O\n0.822508 0.626521 0.955709 O\n0.667104 0.860621 0.070232 O\n0.940981 0.765575 0.474233 O\n0.340014 0.302119 0.481236 O\n0.107765 0.221176 0.545345 O\n0.153021 0.391757 0.086179 O\n",
"nsites": 23,
"nelements": 6,
"elements": [
"K",
"Ba",
"Li",
"Co",
"N",
"O"
],
"chemical_system": "Ba-Co-K-Li-N-O",
"density": 2.715669520289066,
"density_atomic": 0.06747838799126692,
"volume": 340.84987333984134,
"volume_molar": 8.924547457742154,
"formula_full": "K2 Ba1 Li1 Co1 N6 O12",
"formula_reduced": "K2BaLiCo(NO2)6",
"formula_anonymous": "ABCD2E6F12",
"energy": -150.4553131,
"energy_per_atom": -6.541535352173914,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -140.5733131,
"band_gap": 1.1227,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 2.0016685,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:53.145000Z",
"spacegroup": 1
},
{
"id": "mp-1233908",
"created_at": "2022-09-04T14:40:16.919893Z",
"structure_string": "Sr2 Mg1 Zn2 Sn2 P4 O16\n1.0\n5.244805 0.027275 -1.113131\n-1.301053 6.900996 -2.191959\n0.235020 0.931896 10.728448\nSr Mg Zn Sn P O\n2 1 2 2 4 16\ndirect\n0.218850 0.780719 0.016094 Sr\n0.773680 0.191631 0.946759 Sr\n0.428877 0.025638 0.330165 Mg\n0.026137 0.431746 0.694009 Zn\n0.966483 0.567868 0.259308 Zn\n0.667989 0.892078 0.608509 Sn\n0.256741 0.299918 0.506233 Sn\n0.350547 0.373282 0.209854 P\n0.619173 0.606684 0.783145 P\n0.819388 0.941321 0.221611 P\n0.199442 0.029579 0.754856 P\n0.855394 0.535596 0.856111 O\n0.624863 0.436339 0.194984 O\n0.679122 0.824576 0.796701 O\n0.965639 0.146260 0.733858 O\n0.379578 0.560358 0.836551 O\n0.090819 0.833101 0.661264 O\n0.834041 0.122289 0.329460 O\n0.266784 0.036735 0.901466 O\n0.311231 0.159746 0.193599 O\n0.817032 0.958360 0.081707 O\n0.145882 0.435017 0.108761 O\n0.285138 0.475876 0.345993 O\n0.595829 0.512447 0.634764 O\n0.563450 0.817892 0.220655 O\n0.056926 0.836171 0.263055 O\n0.439062 0.122473 0.716777 O\n",
"nsites": 27,
"nelements": 6,
"elements": [
"Sr",
"Mg",
"Zn",
"Sn",
"P",
"O"
],
"chemical_system": "Mg-O-P-Sn-Sr-Zn",
"density": 3.909232798697513,
"density_atomic": 0.0670733162373388,
"volume": 402.5445812826751,
"volume_molar": 8.978444928368633,
"formula_full": "Sr2 Mg1 Zn2 Sn2 P4 O16",
"formula_reduced": "Sr2MgZn2Sn2(PO4)4",
"formula_anonymous": "AB2C2D2E4F16",
"energy": -185.88588613,
"energy_per_atom": -6.884662449259259,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -174.89388613,
"band_gap": 2.2433,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.230000Z",
"spacegroup": 1
},
{
"id": "mp-720394",
"created_at": "2022-09-04T14:40:16.896157Z",
"structure_string": "Ca10 Ta2 Ti6 Al2 Si10 O50\n1.0\n5.490079 0.000000 0.000000\n1.740205 6.920882 0.000000\n1.881386 2.021485 25.035479\nCa Ta Ti Al Si O\n10 2 6 2 10 50\ndirect\n0.845499 0.888615 0.666358 Ca\n0.246969 0.688750 0.467799 Ca\n0.641589 0.512311 0.266962 Ca\n0.039732 0.313723 0.065265 Ca\n0.753031 0.311250 0.532201 Ca\n0.438610 0.117789 0.865682 Ca\n0.154501 0.111385 0.333642 Ca\n0.561390 0.882211 0.134318 Ca\n0.960268 0.686277 0.934735 Ca\n0.358411 0.487689 0.733038 Ca\n0.297726 0.101441 0.599605 Ta\n0.702274 0.898559 0.400395 Ta\n0.102515 0.698260 0.200774 Ti\n0.100349 0.200279 0.199019 Ti\n0.500000 0.500000 0.000000 Ti\n0.500000 0.000000 0.000000 Ti\n0.897485 0.301740 0.799226 Ti\n0.899651 0.799721 0.800981 Ti\n0.300595 0.599368 0.600628 Al\n0.699405 0.400632 0.399372 Al\n0.847694 0.421468 0.663499 Si\n0.247575 0.223636 0.462148 Si\n0.652875 0.015601 0.262870 Si\n0.752425 0.776364 0.537852 Si\n0.053359 0.812466 0.064201 Si\n0.152306 0.578532 0.336501 Si\n0.452897 0.612654 0.864140 Si\n0.547103 0.387346 0.135860 Si\n0.946641 0.187534 0.935799 Si\n0.347125 0.984399 0.737130 Si\n0.026309 0.636028 0.551631 O\n0.941540 0.240206 0.623314 O\n0.203788 0.858191 0.612850 O\n0.426793 0.438324 0.350642 O\n0.196326 0.125137 0.523394 O\n0.064136 0.546955 0.661693 O\n0.341526 0.040291 0.423136 O\n0.535365 0.652710 0.538605 O\n0.403504 0.079496 0.676089 O\n0.602208 0.658010 0.412979 O\n0.821446 0.241078 0.149719 O\n0.397792 0.341990 0.587021 O\n0.596496 0.920504 0.323911 O\n0.464635 0.347290 0.461395 O\n0.741718 0.838172 0.223033 O\n0.658474 0.959709 0.576864 O\n0.935864 0.453045 0.338307 O\n0.803674 0.874863 0.476606 O\n0.002582 0.463100 0.213560 O\n0.221442 0.043037 0.950077 O\n0.573207 0.561676 0.649358 O\n0.796212 0.141809 0.387150 O\n0.000866 0.716822 0.124822 O\n0.863198 0.146298 0.262555 O\n0.141740 0.637231 0.023188 O\n0.058460 0.759794 0.376686 O\n0.337413 0.254993 0.136976 O\n0.200335 0.677939 0.275680 O\n0.404802 0.263238 0.014085 O\n0.620745 0.838586 0.750780 O\n0.973691 0.363972 0.448369 O\n0.197630 0.936121 0.186541 O\n0.398909 0.515604 0.924617 O\n0.262390 0.945627 0.062606 O\n0.540529 0.438181 0.823017 O\n0.459471 0.561819 0.176983 O\n0.737610 0.054373 0.937394 O\n0.601091 0.484396 0.075383 O\n0.802370 0.063879 0.813459 O\n0.379255 0.161414 0.249220 O\n0.595198 0.736762 0.985915 O\n0.799665 0.322061 0.724320 O\n0.662587 0.745007 0.863024 O\n0.858260 0.362769 0.976812 O\n0.136802 0.853702 0.737445 O\n0.999134 0.283178 0.875178 O\n0.778558 0.956963 0.049923 O\n0.997418 0.536900 0.786440 O\n0.258282 0.161828 0.776967 O\n0.178554 0.758922 0.850281 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Ca",
"Ta",
"Ti",
"Al",
"Si",
"O"
],
"chemical_system": "Al-Ca-O-Si-Ta-Ti",
"density": 3.813626628129473,
"density_atomic": 0.08409962192863822,
"volume": 951.2527900289859,
"volume_molar": 7.1607227498715975,
"formula_full": "Ca10 Ta2 Ti6 Al2 Si10 O50",
"formula_reduced": "Ca5TaTi3Al(SiO5)5",
"formula_anonymous": "ABC3D5E5F25",
"energy": -677.51685486,
"energy_per_atom": -8.46896068575,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -643.16685486,
"band_gap": 2.8624,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.2850748,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:54.316000Z",
"spacegroup": 2
},
{
"id": "mp-1196037",
"created_at": "2022-09-04T14:40:14.499367Z",
"structure_string": "Zn1 H20 Pd1 C4 N4 O12\n1.0\n7.295736 0.000000 0.000000\n0.000000 7.617635 0.000000\n-3.647868 -3.808817 7.547841\nZn H Pd C N O\n1 20 1 4 4 12\ndirect\n0.000000 0.500000 0.000000 Zn\n0.709394 0.364165 0.178972 H\n0.469578 0.814808 0.178972 H\n0.530422 0.635835 0.821028 H\n0.290606 0.185192 0.821028 H\n0.664958 0.297966 0.313930 H\n0.648972 0.015964 0.313930 H\n0.351028 0.702034 0.686070 H\n0.335042 0.984036 0.686070 H\n0.485061 0.369061 0.183021 H\n0.697960 0.813960 0.183021 H\n0.302040 0.630939 0.816979 H\n0.514939 0.186040 0.816979 H\n0.944934 0.090061 0.892205 H\n0.947271 0.802144 0.892205 H\n0.052729 0.909939 0.107795 H\n0.055066 0.197856 0.107795 H\n0.702658 0.811550 0.622170 H\n0.919512 0.810620 0.622170 H\n0.080488 0.188450 0.377830 H\n0.297343 0.189380 0.377830 H\n0.500000 0.000000 0.000000 Pd\n0.710136 0.317088 0.636140 C\n0.926004 0.319052 0.636140 C\n0.073996 0.682912 0.363860 C\n0.289864 0.680948 0.363860 C\n0.600399 0.291098 0.189534 N\n0.589136 0.898436 0.189534 N\n0.410864 0.708902 0.810466 N\n0.399601 0.101564 0.810466 N\n0.706421 0.391205 0.787634 O\n0.081213 0.396429 0.787634 O\n0.918787 0.608795 0.212366 O\n0.293579 0.603571 0.212366 O\n0.558963 0.243286 0.487783 O\n0.928820 0.244497 0.487783 O\n0.071180 0.756714 0.512217 O\n0.441037 0.755503 0.512217 O\n0.000000 0.218383 0.000000 O\n0.000000 0.781617 0.000000 O\n0.851176 0.851176 0.702352 O\n0.148824 0.148824 0.297648 O\n",
"nsites": 42,
"nelements": 6,
"elements": [
"Zn",
"H",
"Pd",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Pd-Zn",
"density": 1.9319753441926244,
"density_atomic": 0.10012378927559516,
"volume": 419.48072784573844,
"volume_molar": 6.014695212367353,
"formula_full": "Zn1 H20 Pd1 C4 N4 O12",
"formula_reduced": "ZnH20PdC4(NO3)4",
"formula_anonymous": "ABC4D4E12F20",
"energy": -248.93219262,
"energy_per_atom": -5.926956967142857,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -239.24419262,
"band_gap": 3.0881,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0030235,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.102000Z",
"spacegroup": 23
},
{
"id": "mp-849783",
"created_at": "2022-09-04T14:40:17.823365Z",
"structure_string": "Te4 H56 C12 S12 N24 F16\n1.0\n20.946923 0.000000 0.000000\n0.000000 6.238261 0.000000\n0.000000 1.162657 11.472543\nTe H C S N F\n4 56 12 12 24 16\ndirect\n0.093286 0.874011 0.956202 Te\n0.406714 0.874011 0.456202 Te\n0.593286 0.125989 0.543798 Te\n0.906714 0.125989 0.043798 Te\n0.976449 0.965934 0.613047 H\n0.851154 0.972891 0.505309 H\n0.523551 0.965934 0.113047 H\n0.648846 0.972891 0.005309 H\n0.496578 0.762785 0.930934 H\n0.646745 0.807287 0.716245 H\n0.301266 0.805126 0.788332 H\n0.131560 0.757329 0.541178 H\n0.877229 0.896983 0.729588 H\n0.650391 0.721316 0.866222 H\n0.003422 0.762785 0.430934 H\n0.853255 0.807287 0.216245 H\n0.198734 0.805126 0.288332 H\n0.811359 0.696788 0.822919 H\n0.368440 0.757329 0.041178 H\n0.622771 0.896983 0.229588 H\n0.849609 0.721316 0.366222 H\n0.836617 0.601369 0.982874 H\n0.688641 0.696788 0.322919 H\n0.476242 0.625927 0.636324 H\n0.663383 0.601369 0.482874 H\n0.311771 0.532433 0.831967 H\n0.917170 0.598897 0.542187 H\n0.023758 0.625927 0.136324 H\n0.489451 0.515492 0.781476 H\n0.188229 0.532433 0.331967 H\n0.989451 0.484508 0.718524 H\n0.417170 0.401103 0.957813 H\n0.582830 0.598897 0.042187 H\n0.010549 0.515492 0.281476 H\n0.811771 0.467567 0.668033 H\n0.510549 0.484508 0.218524 H\n0.976242 0.374073 0.863676 H\n0.082830 0.401103 0.457813 H\n0.688229 0.467567 0.168033 H\n0.336617 0.398631 0.517126 H\n0.523758 0.374073 0.363676 H\n0.311359 0.303212 0.677081 H\n0.163383 0.398631 0.017126 H\n0.150391 0.278684 0.633778 H\n0.377229 0.103017 0.770412 H\n0.631560 0.242671 0.958822 H\n0.188641 0.303212 0.177081 H\n0.801266 0.194874 0.711668 H\n0.146745 0.192713 0.783755 H\n0.996578 0.237215 0.569066 H\n0.349609 0.278684 0.133778 H\n0.122771 0.103017 0.270412 H\n0.868440 0.242671 0.458822 H\n0.698734 0.194874 0.211668 H\n0.353255 0.192713 0.283755 H\n0.503422 0.237215 0.069066 H\n0.351154 0.027109 0.994691 H\n0.476449 0.034066 0.886953 H\n0.148846 0.027109 0.494691 H\n0.023551 0.034066 0.386953 H\n0.138787 0.954366 0.672321 C\n0.361213 0.954366 0.172321 C\n0.474115 0.842306 0.755996 C\n0.025885 0.842306 0.255996 C\n0.308248 0.618453 0.653043 C\n0.191752 0.618453 0.153043 C\n0.808248 0.381547 0.846957 C\n0.691752 0.381547 0.346957 C\n0.974115 0.157694 0.744004 C\n0.525885 0.157694 0.244004 C\n0.638787 0.045634 0.827679 C\n0.861213 0.045634 0.327679 C\n0.950938 0.938446 0.840792 S\n0.549062 0.938446 0.340792 S\n0.302697 0.858355 0.553699 S\n0.197303 0.858355 0.053699 S\n0.129915 0.726658 0.772715 S\n0.370085 0.726658 0.272715 S\n0.629915 0.273342 0.727285 S\n0.870085 0.273342 0.227285 S\n0.802697 0.141645 0.946301 S\n0.697303 0.141645 0.446301 S\n0.450938 0.061554 0.659208 S\n0.049062 0.061554 0.159208 S\n0.482067 0.878654 0.866749 N\n0.137580 0.912507 0.561211 N\n0.648769 0.845603 0.800628 N\n0.017933 0.878654 0.366749 N\n0.362420 0.912507 0.061211 N\n0.851231 0.845603 0.300628 N\n0.304310 0.652175 0.766061 N\n0.482682 0.647268 0.722043 N\n0.812772 0.569718 0.886273 N\n0.195690 0.652175 0.266061 N\n0.017318 0.647268 0.222043 N\n0.687228 0.569718 0.386273 N\n0.312772 0.430282 0.613727 N\n0.982682 0.352732 0.777957 N\n0.804310 0.347825 0.733939 N\n0.187228 0.430282 0.113727 N\n0.517318 0.352732 0.277957 N\n0.695690 0.347825 0.233939 N\n0.148769 0.154397 0.699372 N\n0.637580 0.087493 0.938789 N\n0.982067 0.121346 0.633251 N\n0.351231 0.154397 0.199372 N\n0.862420 0.087493 0.438789 N\n0.517933 0.121346 0.133251 N\n0.839396 0.896485 0.677846 F\n0.660604 0.896485 0.177846 F\n0.636828 0.636646 0.568532 F\n0.965211 0.673575 0.575917 F\n0.863172 0.636646 0.068532 F\n0.534789 0.673575 0.075917 F\n0.371614 0.468743 0.990944 F\n0.871614 0.531257 0.509056 F\n0.128386 0.468743 0.490944 F\n0.628386 0.531257 0.009056 F\n0.465211 0.326425 0.924083 F\n0.136828 0.363354 0.931468 F\n0.034789 0.326425 0.424083 F\n0.363172 0.363354 0.431468 F\n0.339396 0.103515 0.822154 F\n0.160604 0.103515 0.322154 F\n",
"nsites": 124,
"nelements": 6,
"elements": [
"Te",
"H",
"C",
"S",
"N",
"F"
],
"chemical_system": "C-F-H-N-S-Te",
"density": 1.9227702760553427,
"density_atomic": 0.08271384575649966,
"volume": 1499.144416099841,
"volume_molar": 7.2806924946139135,
"formula_full": "Te4 H56 C12 S12 N24 F16",
"formula_reduced": "TeH14C3S3(N3F2)2",
"formula_anonymous": "AB3C3D4E6F14",
"energy": -683.64060967,
"energy_per_atom": -5.513230723145162,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -661.54860967,
"band_gap": 2.2372,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 9.2e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:55.494000Z",
"spacegroup": 14
},
{
"id": "mp-1197676",
"created_at": "2022-09-04T14:40:18.933210Z",
"structure_string": "Na4 H24 C16 S4 N12 O20\n1.0\n5.008314 7.298083 0.000000\n-5.008314 7.298083 0.000000\n0.000000 6.512774 13.360168\nNa H C S N O\n4 24 16 4 12 20\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.559313 0.440687 0.750000 Na\n0.440687 0.559313 0.250000 Na\n0.837155 0.625851 0.941440 H\n0.374149 0.162845 0.558560 H\n0.162845 0.374149 0.058560 H\n0.625851 0.837155 0.441440 H\n0.172534 0.812665 0.839355 H\n0.187335 0.827466 0.660645 H\n0.827466 0.187335 0.160645 H\n0.812665 0.172534 0.339355 H\n0.095002 0.961362 0.909431 H\n0.038638 0.904998 0.590569 H\n0.904998 0.038638 0.090569 H\n0.961362 0.095002 0.409431 H\n0.022050 0.362063 0.719719 H\n0.637937 0.977950 0.780281 H\n0.977950 0.637937 0.280281 H\n0.362063 0.022050 0.219719 H\n0.623352 0.198024 0.933248 H\n0.801976 0.376648 0.566752 H\n0.376648 0.801976 0.066752 H\n0.198024 0.623352 0.433248 H\n0.433277 0.227766 0.944018 H\n0.772234 0.566723 0.555982 H\n0.566723 0.772234 0.055982 H\n0.227766 0.433277 0.444018 H\n0.941698 0.814911 0.936983 C\n0.185089 0.058302 0.563017 C\n0.058302 0.185089 0.063017 C\n0.814911 0.941698 0.436983 C\n0.038536 0.518297 0.804416 C\n0.481703 0.961464 0.695584 C\n0.961464 0.481703 0.195584 C\n0.518297 0.038536 0.304416 C\n0.887965 0.446299 0.847056 C\n0.553701 0.112035 0.652944 C\n0.112035 0.553701 0.152944 C\n0.446299 0.887965 0.347056 C\n0.177431 0.469708 0.716963 C\n0.530292 0.822569 0.783037 C\n0.822569 0.530292 0.283037 C\n0.469708 0.177431 0.216963 C\n0.781838 0.889024 0.028237 S\n0.110976 0.218162 0.471763 S\n0.218162 0.110976 0.971763 S\n0.889024 0.781838 0.528237 S\n0.934655 0.685336 0.909384 N\n0.314664 0.065345 0.590616 N\n0.065345 0.314664 0.090616 N\n0.685336 0.934655 0.409384 N\n0.054398 0.633089 0.833764 N\n0.366911 0.945602 0.666236 N\n0.945602 0.366911 0.166236 N\n0.633089 0.054398 0.333764 N\n0.076572 0.873226 0.888221 N\n0.126774 0.923428 0.611779 N\n0.923428 0.126774 0.111779 N\n0.873226 0.076572 0.388221 N\n0.785887 0.470849 0.928841 O\n0.529151 0.214113 0.571159 O\n0.214113 0.529151 0.071159 O\n0.470849 0.785887 0.428841 O\n0.872409 0.366833 0.795031 O\n0.633167 0.127591 0.704969 O\n0.127591 0.633167 0.204969 O\n0.366833 0.872409 0.295031 O\n0.145894 0.379168 0.675487 O\n0.620832 0.854106 0.824513 O\n0.854106 0.620832 0.324513 O\n0.379168 0.145894 0.175487 O\n0.309992 0.513095 0.685243 O\n0.486905 0.690008 0.814757 O\n0.690008 0.486905 0.314757 O\n0.513095 0.309992 0.185243 O\n0.523025 0.286097 0.919006 O\n0.713903 0.476975 0.580994 O\n0.476975 0.713903 0.080994 O\n0.286097 0.523025 0.419006 O\n",
"nsites": 80,
"nelements": 6,
"elements": [
"Na",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-Na-O-S",
"density": 1.5721133313934879,
"density_atomic": 0.08191203665583899,
"volume": 976.6574396889607,
"volume_molar": 7.351960720135165,
"formula_full": "Na4 H24 C16 S4 N12 O20",
"formula_reduced": "NaH6C4SN3O5",
"formula_anonymous": "ABC3D4E5F6",
"energy": -522.90310089,
"energy_per_atom": -6.536288761125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -502.81910089,
"band_gap": 2.3638,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0075639,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:58.119000Z",
"spacegroup": 15
}
]
}