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=nsites&page=12152",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=nsites&page=12150",
"results": [
{
"id": "mp-28052",
"created_at": "2022-09-04T14:46:08.390528Z",
"structure_string": "B72 H88 C16\n1.0\n3.611306 10.667445 0.000000\n-3.611306 10.667445 0.000000\n0.000000 1.771071 22.562990\nB H C\n72 88 16\ndirect\n0.412521 0.171267 0.870985 B\n0.171267 0.412521 0.370985 B\n0.587479 0.828733 0.129015 B\n0.584952 0.726917 0.598450 B\n0.273083 0.415048 0.901550 B\n0.415048 0.273083 0.401550 B\n0.726917 0.584952 0.098450 B\n0.851787 0.483996 0.698413 B\n0.516004 0.148213 0.801587 B\n0.148213 0.516004 0.301587 B\n0.483996 0.851787 0.198413 B\n0.617065 0.725500 0.674336 B\n0.274500 0.382935 0.825664 B\n0.382935 0.274500 0.325664 B\n0.725500 0.617065 0.174336 B\n0.461187 0.733000 0.656732 B\n0.267000 0.538813 0.843268 B\n0.538813 0.267000 0.343268 B\n0.733000 0.461187 0.156732 B\n0.642127 0.557770 0.708682 B\n0.442230 0.357873 0.791318 B\n0.357873 0.442230 0.291318 B\n0.557770 0.642127 0.208682 B\n0.200999 0.619238 0.590050 B\n0.380762 0.799001 0.909950 B\n0.799001 0.380762 0.409950 B\n0.619238 0.200999 0.090050 B\n0.062787 0.758826 0.654744 B\n0.241174 0.937213 0.845256 B\n0.937213 0.241174 0.345256 B\n0.758826 0.062787 0.154744 B\n0.014587 0.878485 0.586260 B\n0.121515 0.985413 0.913740 B\n0.985413 0.121515 0.413740 B\n0.878485 0.014587 0.086260 B\n0.041361 0.756683 0.529145 B\n0.243317 0.958639 0.970855 B\n0.958639 0.243317 0.470855 B\n0.756683 0.041361 0.029145 B\n0.105643 0.562825 0.562522 B\n0.437175 0.894357 0.937478 B\n0.894357 0.437175 0.437478 B\n0.562825 0.105643 0.062522 B\n0.118606 0.564812 0.639973 B\n0.435188 0.881394 0.860027 B\n0.881394 0.435188 0.360027 B\n0.564812 0.118606 0.139973 B\n0.818635 0.982887 0.633683 B\n0.017113 0.181365 0.866317 B\n0.181365 0.017113 0.366317 B\n0.982887 0.818635 0.133683 B\n0.804743 0.981272 0.556199 B\n0.018728 0.195257 0.943801 B\n0.195257 0.018728 0.443801 B\n0.981272 0.804743 0.056199 B\n0.860905 0.786974 0.541718 B\n0.213026 0.139095 0.958282 B\n0.139095 0.213026 0.458282 B\n0.786974 0.860905 0.041718 B\n0.908599 0.664892 0.609994 B\n0.335108 0.091401 0.890006 B\n0.091401 0.335108 0.390006 B\n0.664892 0.908599 0.109994 B\n0.334293 0.000201 0.139149 B\n0.999799 0.665707 0.360851 B\n0.665707 0.999799 0.860851 B\n0.000201 0.334293 0.639149 B\n0.325695 0.862441 0.175853 B\n0.137559 0.674305 0.324147 B\n0.674305 0.137559 0.824147 B\n0.828733 0.587479 0.629015 B\n0.862441 0.325695 0.675853 B\n0.863022 0.549158 0.197405 H\n0.061436 0.817448 0.298011 H\n0.182552 0.938564 0.201989 H\n0.173463 0.205133 0.634901 H\n0.794867 0.826537 0.865099 H\n0.826537 0.794867 0.365099 H\n0.205133 0.173463 0.134901 H\n0.510637 0.854095 0.562829 H\n0.145905 0.489363 0.937171 H\n0.489363 0.145905 0.437171 H\n0.854095 0.510637 0.062829 H\n0.515147 0.600971 0.560358 H\n0.399029 0.484853 0.939642 H\n0.484853 0.399029 0.439642 H\n0.600971 0.515147 0.060358 H\n0.580146 0.433770 0.656241 H\n0.566230 0.419854 0.843759 H\n0.419854 0.566230 0.343759 H\n0.433770 0.580146 0.156241 H\n0.924004 0.462469 0.741267 H\n0.537531 0.075996 0.758733 H\n0.075996 0.537531 0.258733 H\n0.462469 0.924004 0.241267 H\n0.549158 0.863022 0.697405 H\n0.136978 0.450842 0.802595 H\n0.450842 0.136978 0.302595 H\n0.938564 0.182552 0.701989 H\n0.293024 0.849200 0.668619 H\n0.150800 0.706976 0.831381 H\n0.706976 0.150800 0.331381 H\n0.849200 0.293024 0.168619 H\n0.598448 0.549381 0.756834 H\n0.450619 0.401552 0.743166 H\n0.401552 0.450619 0.243166 H\n0.549381 0.598448 0.256834 H\n0.370924 0.508485 0.585047 H\n0.491515 0.629076 0.914953 H\n0.629076 0.491515 0.414953 H\n0.508485 0.370924 0.085047 H\n0.116780 0.754882 0.698981 H\n0.245118 0.883220 0.801019 H\n0.883220 0.245118 0.301019 H\n0.754882 0.116780 0.198981 H\n0.047814 0.956077 0.578849 H\n0.043923 0.952186 0.921151 H\n0.952186 0.043923 0.421151 H\n0.956077 0.047814 0.078849 H\n0.094713 0.747253 0.479986 H\n0.252747 0.905287 0.020014 H\n0.905287 0.252747 0.520014 H\n0.747253 0.094713 0.979986 H\n0.205332 0.414735 0.537848 H\n0.585265 0.794668 0.962152 H\n0.794668 0.585265 0.462152 H\n0.414735 0.205332 0.037848 H\n0.212710 0.430193 0.674222 H\n0.569807 0.787290 0.825778 H\n0.787290 0.569807 0.325778 H\n0.430193 0.212710 0.174222 H\n0.702965 0.125784 0.662411 H\n0.874216 0.297035 0.837589 H\n0.297035 0.874216 0.337589 H\n0.125784 0.702965 0.162411 H\n0.676188 0.134409 0.530636 H\n0.956483 0.261362 0.623378 H\n0.738638 0.043517 0.876622 H\n0.043517 0.738638 0.376622 H\n0.261362 0.956483 0.123378 H\n0.917044 0.449024 0.590512 H\n0.550976 0.082956 0.909488 H\n0.082956 0.550976 0.409488 H\n0.449024 0.917044 0.090512 H\n0.865591 0.323812 0.969364 H\n0.323812 0.865591 0.469364 H\n0.134409 0.676188 0.030636 H\n0.770903 0.811003 0.505818 H\n0.188997 0.229097 0.994182 H\n0.229097 0.188997 0.494182 H\n0.811003 0.770903 0.005818 H\n0.825033 0.808488 0.703622 H\n0.007667 0.593213 0.114963 H\n0.406787 0.992333 0.385037 H\n0.992333 0.406787 0.885037 H\n0.593213 0.007667 0.614963 H\n0.808488 0.825033 0.203622 H\n0.174967 0.191512 0.296378 H\n0.191512 0.174967 0.796378 H\n0.817448 0.061436 0.798011 H\n0.581028 0.595615 0.595322 C\n0.404385 0.418972 0.904678 C\n0.418972 0.404385 0.404678 C\n0.595615 0.581028 0.095322 C\n0.627772 0.488454 0.650259 C\n0.511546 0.372228 0.849741 C\n0.372228 0.511546 0.349741 C\n0.488454 0.627772 0.150259 C\n0.890746 0.786417 0.660825 C\n0.213583 0.109254 0.839175 C\n0.109254 0.213583 0.339175 C\n0.786417 0.890746 0.160825 C\n0.744912 0.912181 0.605187 C\n0.087819 0.255088 0.894813 C\n0.255088 0.087819 0.394813 C\n0.912181 0.744912 0.105187 C\n",
"nsites": 176,
"nelements": 3,
"elements": [
"B",
"H",
"C"
],
"chemical_system": "B-C-H",
"density": 1.0118149894408366,
"density_atomic": 0.10124214068990194,
"volume": 1738.4065449492668,
"volume_molar": 5.948255063516905,
"formula_full": "B72 H88 C16",
"formula_reduced": "B9H11C2",
"formula_anonymous": "A2B9C11",
"energy": -944.92991355,
"energy_per_atom": -5.368919963352273,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -944.92991355,
"band_gap": 3.6607,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:21.861000Z",
"spacegroup": 15
},
{
"id": "mp-1198359",
"created_at": "2022-09-04T14:44:25.616224Z",
"structure_string": "Sn4 H72 W12 C16 N24 O48\n1.0\n0.000000 -10.468620 -0.000000\n9.970025 -5.234310 -6.969731\n9.926376 -5.234310 13.137206\nSn H W C N O\n4 72 12 16 24 48\ndirect\n0.135804 0.182695 0.909734 Sn\n0.228232 0.317305 0.590266 Sn\n0.864196 0.817305 0.090266 Sn\n0.771768 0.682695 0.409734 Sn\n0.822491 0.147013 0.657431 H\n0.626935 0.352987 0.842569 H\n0.177509 0.852987 0.342569 H\n0.373065 0.647013 0.157431 H\n0.008582 0.112928 0.648895 H\n0.770405 0.387072 0.851105 H\n0.991418 0.887072 0.351105 H\n0.229595 0.612928 0.148895 H\n0.704451 0.029545 0.740265 H\n0.474261 0.470455 0.759735 H\n0.295549 0.970455 0.259735 H\n0.525739 0.529545 0.240265 H\n0.800282 0.923762 0.798468 H\n0.522512 0.576238 0.701532 H\n0.199718 0.076238 0.201532 H\n0.477488 0.423762 0.298468 H\n0.130575 0.965314 0.719659 H\n0.815548 0.534686 0.780341 H\n0.869425 0.034686 0.280341 H\n0.184452 0.465314 0.219659 H\n0.048994 0.876798 0.779067 H\n0.704859 0.623202 0.720933 H\n0.951006 0.123202 0.220933 H\n0.295141 0.376798 0.279067 H\n0.290840 0.723060 0.873225 H\n0.887125 0.776940 0.626775 H\n0.709160 0.276940 0.126775 H\n0.112875 0.223060 0.373225 H\n0.340418 0.822476 0.806658 H\n0.969552 0.677524 0.693342 H\n0.659582 0.177524 0.193342 H\n0.030448 0.322476 0.306658 H\n0.424775 0.632180 0.967244 H\n0.024199 0.867820 0.532756 H\n0.575225 0.367820 0.032756 H\n0.975801 0.132180 0.467244 H\n0.577225 0.660286 0.965780 H\n0.203291 0.839714 0.534220 H\n0.422775 0.339714 0.034220 H\n0.796709 0.160286 0.465780 H\n0.634600 0.799509 0.876044 H\n0.310152 0.700491 0.623956 H\n0.365400 0.200491 0.123956 H\n0.689848 0.299509 0.376044 H\n0.531789 0.863762 0.808155 H\n0.203706 0.636238 0.691845 H\n0.468211 0.136238 0.191845 H\n0.796294 0.363762 0.308155 H\n0.901028 0.199659 0.866346 H\n0.967033 0.300341 0.633654 H\n0.098972 0.800341 0.133654 H\n0.032967 0.699659 0.366346 H\n0.963769 0.074425 0.922956 H\n0.961151 0.425575 0.577044 H\n0.036231 0.925575 0.077044 H\n0.038849 0.574425 0.422956 H\n0.856991 0.200880 0.975845 H\n0.033716 0.299120 0.524155 H\n0.143009 0.799120 0.024155 H\n0.966284 0.700880 0.475845 H\n0.330006 0.110111 0.998099 H\n0.438216 0.389889 0.501901 H\n0.669994 0.889889 0.001901 H\n0.561784 0.610111 0.498099 H\n0.267165 0.003620 0.994900 H\n0.265685 0.496380 0.505100 H\n0.732835 0.996380 0.005100 H\n0.734315 0.503620 0.494900 H\n0.394307 0.033075 0.907447 H\n0.334829 0.466925 0.592553 H\n0.605693 0.966925 0.092553 H\n0.665171 0.533075 0.407447 H\n0.868666 0.464063 0.981008 W\n0.313737 0.035937 0.518992 W\n0.131334 0.535937 0.018992 W\n0.686263 0.964063 0.481008 W\n0.958269 0.683893 0.882619 W\n0.524781 0.816107 0.617381 W\n0.041731 0.316107 0.117381 W\n0.475219 0.183893 0.382619 W\n0.132413 0.435402 0.799389 W\n0.367205 0.064598 0.700611 W\n0.867587 0.564598 0.200611 W\n0.632795 0.935402 0.299389 W\n0.916223 0.012725 0.726208 C\n0.655156 0.487275 0.773792 C\n0.083777 0.987275 0.273792 C\n0.344844 0.512725 0.226208 C\n0.459088 0.755677 0.888677 C\n0.103443 0.744323 0.611323 C\n0.540912 0.244323 0.111323 C\n0.896557 0.255677 0.388677 C\n0.937777 0.163384 0.920638 C\n0.021799 0.336616 0.579362 C\n0.062223 0.836616 0.079362 C\n0.978201 0.663384 0.420638 C\n0.302501 0.068297 0.959397 C\n0.330195 0.431703 0.540603 C\n0.697499 0.931703 0.040603 C\n0.669805 0.568297 0.459397 C\n0.914637 0.099510 0.674133 N\n0.688279 0.400490 0.825867 N\n0.085363 0.900490 0.325867 N\n0.311721 0.599510 0.174133 N\n0.796935 0.990545 0.758734 N\n0.546214 0.509455 0.741266 N\n0.203065 0.009455 0.241266 N\n0.453786 0.490545 0.258734 N\n0.038788 0.949622 0.746074 N\n0.734484 0.550378 0.753926 N\n0.961212 0.050378 0.253926 N\n0.265516 0.449622 0.246074 N\n0.348883 0.772859 0.857777 N\n0.979519 0.727141 0.642223 N\n0.651117 0.227141 0.142223 N\n0.020481 0.272859 0.357777 N\n0.481567 0.683374 0.951296 N\n0.116237 0.816626 0.548704 N\n0.518433 0.316626 0.048704 N\n0.883763 0.183374 0.451296 N\n0.542419 0.814801 0.859004 N\n0.216225 0.685199 0.640996 N\n0.457581 0.185199 0.140996 N\n0.783775 0.314801 0.359004 N\n0.711030 0.433498 0.023488 O\n0.168016 0.066502 0.476513 O\n0.288970 0.566502 0.976513 O\n0.831984 0.933498 0.523487 O\n0.104275 0.728613 0.832952 O\n0.665839 0.771387 0.667048 O\n0.895725 0.271387 0.167048 O\n0.334161 0.228613 0.332952 O\n0.288005 0.470310 0.762719 O\n0.521035 0.029690 0.737281 O\n0.711995 0.529690 0.237281 O\n0.478965 0.970310 0.262719 O\n0.792791 0.612676 0.954172 O\n0.359639 0.887324 0.545828 O\n0.207209 0.387324 0.045828 O\n0.640361 0.112676 0.454172 O\n0.932692 0.413188 0.874864 O\n0.220744 0.086812 0.625136 O\n0.067308 0.586812 0.125136 O\n0.779256 0.913188 0.374864 O\n0.986989 0.591990 0.795565 O\n0.374544 0.908010 0.704435 O\n0.013011 0.408010 0.204435 O\n0.625456 0.091990 0.295565 O\n0.078328 0.510384 0.921242 O\n0.509954 0.989616 0.578758 O\n0.921672 0.489616 0.078758 O\n0.490046 0.010384 0.421242 O\n0.023155 0.311760 0.006686 O\n0.341601 0.188240 0.493314 O\n0.976845 0.688240 0.993314 O\n0.658399 0.811760 0.506686 O\n0.807706 0.805121 0.870206 O\n0.483033 0.694879 0.629794 O\n0.192294 0.194879 0.129794 O\n0.516967 0.305121 0.370206 O\n0.111730 0.398048 0.708077 O\n0.217856 0.101952 0.791923 O\n0.888270 0.601952 0.291923 O\n0.782144 0.898048 0.208077 O\n0.217811 0.295984 0.846819 O\n0.360614 0.204016 0.653181 O\n0.782189 0.704016 0.153181 O\n0.639386 0.795984 0.346819 O\n0.520850 0.258269 0.839775 O\n0.618894 0.241731 0.660225 O\n0.479150 0.741731 0.160225 O\n0.381106 0.758269 0.339775 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"Sn",
"H",
"W",
"C",
"N",
"O"
],
"chemical_system": "C-H-N-O-Sn-W",
"density": 3.2092983756224958,
"density_atomic": 0.08399252545677045,
"volume": 2095.4245516832834,
"volume_molar": 7.169853183066266,
"formula_full": "Sn4 H72 W12 C16 N24 O48",
"formula_reduced": "SnH18W3C4(NO2)6",
"formula_anonymous": "AB3C4D6E12F18",
"energy": -1157.79853316,
"energy_per_atom": -6.578400756590909,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1062.90253316,
"band_gap": 0.1794,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 7.9974519,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:39.057000Z",
"spacegroup": 15
},
{
"id": "mp-1213612",
"created_at": "2022-09-04T14:43:11.880969Z",
"structure_string": "Fe4 H72 C24 N24 O52\n1.0\n0.000000 7.099425 0.000000\n11.619005 0.000000 -7.932903\n-11.518182 0.000000 -12.519100\nFe H C N O\n4 72 24 24 52\ndirect\n0.183670 0.062354 0.822036 Fe\n0.816330 0.937646 0.177964 Fe\n0.683670 0.437646 0.677964 Fe\n0.316330 0.562354 0.322036 Fe\n0.200466 0.186983 0.967284 H\n0.799534 0.813017 0.032716 H\n0.700466 0.313017 0.532716 H\n0.299534 0.686983 0.467284 H\n0.364693 0.409564 0.766763 H\n0.635307 0.590436 0.233237 H\n0.864693 0.090436 0.733237 H\n0.135307 0.909564 0.266763 H\n0.511884 0.432272 0.392297 H\n0.488116 0.567728 0.607703 H\n0.011884 0.067728 0.107703 H\n0.988116 0.932272 0.892297 H\n0.171511 0.230288 0.603067 H\n0.828489 0.769712 0.396933 H\n0.671511 0.269712 0.896933 H\n0.328489 0.730288 0.103067 H\n0.608779 0.531566 0.430627 H\n0.391221 0.468434 0.569373 H\n0.108779 0.968434 0.069373 H\n0.891221 0.031566 0.930627 H\n0.712429 0.803715 0.787796 H\n0.287571 0.196285 0.212204 H\n0.212429 0.696285 0.712204 H\n0.787571 0.303715 0.287796 H\n0.475162 0.179692 0.794238 H\n0.524838 0.820308 0.205762 H\n0.975162 0.320308 0.705762 H\n0.024838 0.679692 0.294238 H\n0.365269 0.327076 0.694599 H\n0.634731 0.672924 0.305401 H\n0.865269 0.172924 0.805401 H\n0.134731 0.827076 0.194599 H\n0.251568 0.868618 0.536731 H\n0.748432 0.131382 0.463269 H\n0.751568 0.631382 0.963269 H\n0.248432 0.368618 0.036731 H\n0.698609 0.160511 0.996551 H\n0.301391 0.839489 0.003449 H\n0.198609 0.339489 0.503449 H\n0.801391 0.660511 0.496551 H\n0.188679 0.196167 0.686821 H\n0.811321 0.803833 0.313179 H\n0.688679 0.303833 0.813179 H\n0.311321 0.696167 0.186821 H\n0.718049 0.783095 0.644740 H\n0.281951 0.216905 0.355260 H\n0.218049 0.716905 0.855260 H\n0.781951 0.283095 0.144740 H\n0.226957 0.038332 0.526586 H\n0.773043 0.961668 0.473414 H\n0.726957 0.461668 0.973414 H\n0.273043 0.538332 0.026586 H\n0.193939 0.254528 0.900853 H\n0.806061 0.745472 0.099147 H\n0.693939 0.245472 0.599147 H\n0.306061 0.754528 0.400853 H\n0.513143 0.970340 0.837154 H\n0.486857 0.029660 0.162846 H\n0.013143 0.529660 0.662846 H\n0.986857 0.470340 0.337154 H\n0.831775 0.566795 0.535855 H\n0.168225 0.433205 0.464145 H\n0.331775 0.933205 0.964145 H\n0.668225 0.066795 0.035855 H\n0.480595 0.095441 0.723084 H\n0.519405 0.904559 0.276916 H\n0.980595 0.404559 0.776916 H\n0.019405 0.595441 0.223084 H\n0.512994 0.043987 0.916190 H\n0.487006 0.956013 0.083810 H\n0.012994 0.456013 0.583810 H\n0.987006 0.543987 0.416190 H\n0.259553 0.640127 0.949638 C\n0.740447 0.359873 0.050362 C\n0.759553 0.859873 0.550362 C\n0.240447 0.140127 0.449638 C\n0.213457 0.468064 0.911362 C\n0.786543 0.531936 0.088638 C\n0.713457 0.031936 0.588638 C\n0.286543 0.968064 0.411362 C\n0.247482 0.768393 0.615693 C\n0.752518 0.231607 0.384307 C\n0.747482 0.731607 0.884307 C\n0.252518 0.268393 0.115693 C\n0.201903 0.941576 0.651049 C\n0.798097 0.058424 0.348951 C\n0.701903 0.558424 0.848951 C\n0.298097 0.441576 0.151049 C\n0.191885 0.843501 0.752209 C\n0.808115 0.156499 0.247791 C\n0.691885 0.656499 0.747791 C\n0.308115 0.343501 0.252209 C\n0.687287 0.930283 0.686059 C\n0.312713 0.069717 0.313941 C\n0.187287 0.569717 0.813941 C\n0.812713 0.430283 0.186059 C\n0.220980 0.764061 0.694632 N\n0.779020 0.235938 0.305368 N\n0.720980 0.735939 0.805368 N\n0.279020 0.264062 0.194632 N\n0.182436 0.480168 0.834523 N\n0.817564 0.519832 0.165477 N\n0.682436 0.019832 0.665477 N\n0.317564 0.980168 0.334523 N\n0.184966 0.932653 0.729512 N\n0.815034 0.067347 0.270488 N\n0.684966 0.567347 0.770488 N\n0.315034 0.432653 0.229512 N\n0.235603 0.859456 0.595902 N\n0.764397 0.140544 0.404098 N\n0.735603 0.640544 0.904098 N\n0.264397 0.359456 0.095902 N\n0.227575 0.648122 0.871508 N\n0.772425 0.351878 0.128492 N\n0.727575 0.851878 0.628492 N\n0.272425 0.148122 0.371508 N\n0.250265 0.548574 0.967664 N\n0.749735 0.451426 0.032336 N\n0.750265 0.951426 0.532336 N\n0.249735 0.048574 0.467664 N\n0.392005 0.134725 0.759225 O\n0.607995 0.865275 0.240775 O\n0.892005 0.365275 0.740775 O\n0.107995 0.634725 0.259225 O\n0.498260 0.501996 0.401003 O\n0.501740 0.498004 0.598997 O\n0.998260 0.998004 0.098997 O\n0.001740 0.001996 0.901003 O\n0.168499 0.253392 0.660861 O\n0.831501 0.746608 0.339139 O\n0.668499 0.246608 0.839139 O\n0.331501 0.753392 0.160861 O\n0.191231 0.186829 0.908943 O\n0.808769 0.813171 0.091057 O\n0.691231 0.313171 0.591057 O\n0.308769 0.686829 0.408943 O\n0.657395 0.914122 0.755897 O\n0.342605 0.085878 0.244103 O\n0.157395 0.585878 0.744103 O\n0.842605 0.414122 0.255897 O\n0.689200 0.089772 0.984314 O\n0.310800 0.910228 0.015686 O\n0.189200 0.410228 0.515686 O\n0.810800 0.589772 0.484314 O\n0.450635 0.371854 0.728525 O\n0.549365 0.628146 0.271475 O\n0.950635 0.128146 0.771475 O\n0.049365 0.871854 0.228525 O\n0.279064 0.695273 0.567018 O\n0.720936 0.304727 0.432982 O\n0.779064 0.804727 0.932982 O\n0.220936 0.195273 0.067018 O\n0.189662 0.020691 0.625706 O\n0.810338 0.979309 0.374294 O\n0.689662 0.479309 0.874294 O\n0.310338 0.520691 0.125706 O\n0.210387 0.387374 0.934515 O\n0.789613 0.612626 0.065485 O\n0.710387 0.112626 0.565485 O\n0.289613 0.887374 0.434515 O\n0.173141 0.829521 0.822957 O\n0.826859 0.170479 0.177043 O\n0.673141 0.670479 0.677043 O\n0.326859 0.329521 0.322957 O\n0.295087 0.711256 0.000074 O\n0.704913 0.288744 0.999926 O\n0.795087 0.788744 0.499926 O\n0.204913 0.211256 0.500074 O\n0.428562 0.001105 0.879844 O\n0.571438 0.998895 0.120156 O\n0.928562 0.498895 0.620156 O\n0.071438 0.501105 0.379844 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Fe",
"H",
"C",
"N",
"O"
],
"chemical_system": "C-Fe-H-N-O",
"density": 1.7306260780759362,
"density_atomic": 0.10467643306430323,
"volume": 1681.3717744077348,
"volume_molar": 5.753100849644514,
"formula_full": "Fe4 H72 C24 N24 O52",
"formula_reduced": "FeH18C6N6O13",
"formula_anonymous": "AB6C6D13E18",
"energy": -1148.55037528,
"energy_per_atom": -6.5258544050000005,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1095.13837528,
"band_gap": 3.2897,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 16.0021409,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:05.373000Z",
"spacegroup": 14
},
{
"id": "mp-1204093",
"created_at": "2022-09-04T14:44:22.911751Z",
"structure_string": "In8 H96 C32 Se16 Cl24\n1.0\n11.665059 0.000000 0.000000\n0.000000 11.760950 0.000000\n0.000000 0.000000 18.303568\nIn H C Se Cl\n8 96 32 16 24\ndirect\n0.421953 0.571919 0.416761 In\n0.921953 0.928081 0.583239 In\n0.578047 0.071919 0.083239 In\n0.078047 0.428081 0.916761 In\n0.578047 0.428081 0.583239 In\n0.078047 0.071919 0.416761 In\n0.421953 0.928081 0.916761 In\n0.921953 0.571919 0.083239 In\n0.090402 0.497631 0.386353 H\n0.590402 0.002369 0.613647 H\n0.909598 0.997631 0.113647 H\n0.409598 0.502369 0.886353 H\n0.909598 0.502369 0.613647 H\n0.409598 0.997631 0.386353 H\n0.090402 0.002369 0.886353 H\n0.590402 0.497631 0.113647 H\n0.132217 0.644806 0.399157 H\n0.632217 0.855194 0.600843 H\n0.867783 0.144806 0.100843 H\n0.367783 0.355194 0.899157 H\n0.867783 0.355194 0.600843 H\n0.367783 0.144806 0.399157 H\n0.132217 0.855194 0.899157 H\n0.632217 0.644806 0.100843 H\n0.022279 0.583073 0.455491 H\n0.522279 0.916927 0.544509 H\n0.977721 0.083073 0.044509 H\n0.477721 0.416927 0.955491 H\n0.977721 0.416927 0.544509 H\n0.477721 0.083073 0.455491 H\n0.022279 0.916927 0.955491 H\n0.522279 0.583073 0.044509 H\n0.266539 0.637154 0.606868 H\n0.766539 0.862846 0.393132 H\n0.733461 0.137154 0.893132 H\n0.233461 0.362846 0.106868 H\n0.733461 0.362846 0.393132 H\n0.233461 0.137154 0.606868 H\n0.266539 0.862846 0.106868 H\n0.766539 0.637154 0.893132 H\n0.237398 0.726786 0.529090 H\n0.737398 0.773214 0.470910 H\n0.762602 0.226786 0.970910 H\n0.262602 0.273214 0.029090 H\n0.762602 0.273214 0.470910 H\n0.262602 0.226786 0.529090 H\n0.237398 0.773214 0.029090 H\n0.737398 0.726786 0.970910 H\n0.120469 0.661707 0.577651 H\n0.620469 0.838293 0.422349 H\n0.879531 0.161707 0.922349 H\n0.379531 0.338293 0.077651 H\n0.879531 0.338293 0.422349 H\n0.379531 0.161707 0.577651 H\n0.120469 0.838293 0.077651 H\n0.620469 0.661707 0.922349 H\n0.335265 0.670111 0.227073 H\n0.835265 0.829889 0.772927 H\n0.664735 0.170111 0.272927 H\n0.164735 0.329889 0.727073 H\n0.664735 0.329889 0.772927 H\n0.164735 0.170111 0.227073 H\n0.335265 0.829889 0.727073 H\n0.835265 0.670111 0.272927 H\n0.473683 0.602184 0.231425 H\n0.973683 0.897816 0.768575 H\n0.526317 0.102184 0.268575 H\n0.026317 0.397816 0.731425 H\n0.526317 0.397816 0.768575 H\n0.026317 0.102184 0.231425 H\n0.473683 0.897816 0.731425 H\n0.973683 0.602184 0.268575 H\n0.368158 0.557941 0.163952 H\n0.868158 0.942059 0.836048 H\n0.631842 0.057941 0.336048 H\n0.131842 0.442059 0.663952 H\n0.631842 0.442059 0.836048 H\n0.131842 0.057941 0.163952 H\n0.368158 0.942059 0.663952 H\n0.868158 0.557941 0.336048 H\n0.408584 0.285964 0.305429 H\n0.908584 0.214036 0.694571 H\n0.591416 0.785964 0.194571 H\n0.091416 0.714036 0.805429 H\n0.591416 0.714036 0.694571 H\n0.091416 0.785964 0.305429 H\n0.408584 0.214036 0.805429 H\n0.908584 0.285964 0.194571 H\n0.516545 0.387560 0.278518 H\n0.016545 0.112440 0.721482 H\n0.483455 0.887560 0.221482 H\n0.983455 0.612440 0.778518 H\n0.483455 0.612440 0.721482 H\n0.983455 0.887560 0.278518 H\n0.516545 0.112440 0.778518 H\n0.016545 0.387560 0.221482 H\n0.418639 0.328845 0.211653 H\n0.918639 0.171155 0.788347 H\n0.581361 0.828845 0.288347 H\n0.081361 0.671155 0.711653 H\n0.581361 0.671155 0.788347 H\n0.081361 0.828845 0.211653 H\n0.418639 0.171155 0.711653 H\n0.918639 0.328845 0.288347 H\n0.429780 0.356035 0.268292 C\n0.929780 0.143965 0.731708 C\n0.570220 0.856035 0.231708 C\n0.070220 0.643965 0.768292 C\n0.570220 0.643965 0.731708 C\n0.070220 0.856035 0.268292 C\n0.429780 0.143965 0.768292 C\n0.929780 0.356035 0.231708 C\n0.101871 0.566857 0.425774 C\n0.601871 0.933143 0.574226 C\n0.898129 0.066857 0.074226 C\n0.398129 0.433143 0.925774 C\n0.898129 0.433143 0.574226 C\n0.398129 0.066857 0.425774 C\n0.101871 0.933143 0.925774 C\n0.601871 0.566857 0.074226 C\n0.209658 0.652325 0.560189 C\n0.709658 0.847675 0.439811 C\n0.790342 0.152325 0.939811 C\n0.290342 0.347675 0.060189 C\n0.790342 0.347675 0.439811 C\n0.290342 0.152325 0.560189 C\n0.209658 0.847675 0.060189 C\n0.709658 0.652325 0.939811 C\n0.382852 0.590527 0.219116 C\n0.882852 0.909473 0.780884 C\n0.617148 0.090527 0.280884 C\n0.117148 0.409473 0.719116 C\n0.617148 0.409473 0.780884 C\n0.117148 0.090527 0.219116 C\n0.382852 0.909473 0.719116 C\n0.882852 0.590527 0.280884 C\n0.218258 0.516831 0.496975 Se\n0.718258 0.983169 0.503025 Se\n0.781742 0.016831 0.003025 Se\n0.281742 0.483169 0.996975 Se\n0.781742 0.483169 0.503025 Se\n0.281742 0.016831 0.496975 Se\n0.218258 0.983169 0.996975 Se\n0.718258 0.516831 0.003025 Se\n0.319769 0.478801 0.288346 Se\n0.819769 0.021199 0.711654 Se\n0.680231 0.978801 0.211654 Se\n0.180231 0.521199 0.788346 Se\n0.680231 0.521199 0.711654 Se\n0.180231 0.978801 0.288346 Se\n0.319769 0.021199 0.788346 Se\n0.819769 0.478801 0.211654 Se\n0.343588 0.763491 0.386185 Cl\n0.843588 0.736509 0.613815 Cl\n0.656412 0.263491 0.113815 Cl\n0.156412 0.236509 0.886185 Cl\n0.656412 0.236509 0.613815 Cl\n0.156412 0.263491 0.386185 Cl\n0.343588 0.736509 0.886185 Cl\n0.843588 0.763491 0.113815 Cl\n0.607672 0.590016 0.352993 Cl\n0.107672 0.909984 0.647007 Cl\n0.392328 0.090016 0.147007 Cl\n0.892328 0.409984 0.852993 Cl\n0.392328 0.409984 0.647007 Cl\n0.892328 0.090016 0.352993 Cl\n0.607672 0.909984 0.852993 Cl\n0.107672 0.590016 0.147007 Cl\n0.487669 0.363751 0.459792 Cl\n0.987669 0.136249 0.540208 Cl\n0.512331 0.863751 0.040208 Cl\n0.012331 0.636249 0.959792 Cl\n0.512331 0.636249 0.540208 Cl\n0.012331 0.863751 0.459792 Cl\n0.487669 0.136249 0.959792 Cl\n0.987669 0.363751 0.040208 Cl\n",
"nsites": 176,
"nelements": 5,
"elements": [
"In",
"H",
"C",
"Se",
"Cl"
],
"chemical_system": "C-Cl-H-In-Se",
"density": 2.3236515478848476,
"density_atomic": 0.07008862941333949,
"volume": 2511.1063160054196,
"volume_molar": 8.59217937403959,
"formula_full": "In8 H96 C32 Se16 Cl24",
"formula_reduced": "InH12C4Se2Cl3",
"formula_anonymous": "AB2C3D4E12",
"energy": -820.4126779400001,
"energy_per_atom": -4.661435670113637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -798.12467794,
"band_gap": 2.9414,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 4e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:26.517000Z",
"spacegroup": 61
},
{
"id": "mp-1194847",
"created_at": "2022-09-04T14:41:37.078756Z",
"structure_string": "Y4 B12 H132 N28\n1.0\n8.386994 0.000000 0.000000\n0.000000 13.818232 0.000000\n0.000000 0.000000 14.855908\nY B H N\n4 12 132 28\ndirect\n0.248589 0.716428 0.583864 Y\n0.751411 0.216428 0.416136 Y\n0.248589 0.216428 0.916136 Y\n0.751411 0.716428 0.083864 Y\n0.813377 0.407879 0.085072 B\n0.186623 0.907879 0.914928 B\n0.813377 0.907879 0.414928 B\n0.186623 0.407879 0.585072 B\n0.768025 0.726714 0.746077 B\n0.231975 0.226714 0.253923 B\n0.768025 0.226714 0.753923 B\n0.231975 0.726714 0.246077 B\n0.679194 0.552652 0.414368 B\n0.320806 0.052652 0.585632 B\n0.679194 0.052652 0.085632 B\n0.320806 0.552652 0.914368 B\n0.787036 0.618180 0.268544 H\n0.212964 0.118180 0.731456 H\n0.787036 0.118180 0.231456 H\n0.212964 0.618180 0.768544 H\n0.758764 0.043901 0.534500 H\n0.241236 0.543901 0.465500 H\n0.758764 0.543901 0.965500 H\n0.241236 0.043901 0.034500 H\n0.180240 0.353784 0.758005 H\n0.819760 0.853784 0.241995 H\n0.180240 0.853784 0.741995 H\n0.819760 0.353784 0.258005 H\n0.444910 0.802691 0.159097 H\n0.555090 0.302691 0.840903 H\n0.444910 0.302691 0.340903 H\n0.555090 0.802691 0.659097 H\n0.725668 0.318340 0.596494 H\n0.274332 0.818340 0.403506 H\n0.725668 0.818340 0.903506 H\n0.274332 0.318340 0.096494 H\n0.529181 0.618746 0.677933 H\n0.470819 0.118746 0.322067 H\n0.529181 0.118746 0.822067 H\n0.470819 0.618746 0.177933 H\n0.890890 0.197981 0.902163 H\n0.109110 0.697981 0.097837 H\n0.890890 0.697981 0.597837 H\n0.109110 0.197981 0.402163 H\n0.537355 0.588425 0.571203 H\n0.462645 0.088425 0.428797 H\n0.537355 0.088425 0.928797 H\n0.462645 0.588425 0.071203 H\n0.877440 0.556517 0.188966 H\n0.122560 0.056517 0.811034 H\n0.877440 0.056517 0.311034 H\n0.122560 0.556517 0.688966 H\n0.013393 0.337306 0.812429 H\n0.986607 0.837306 0.187571 H\n0.013393 0.837306 0.687571 H\n0.986607 0.337306 0.312429 H\n0.895219 0.355347 0.555763 H\n0.104781 0.855347 0.444237 H\n0.895219 0.855347 0.944237 H\n0.104781 0.355347 0.055763 H\n0.777730 0.136213 0.606292 H\n0.222270 0.636213 0.393708 H\n0.777730 0.636213 0.893708 H\n0.222270 0.136213 0.106292 H\n0.439607 0.824033 0.051168 H\n0.560393 0.324033 0.948832 H\n0.439607 0.324033 0.448832 H\n0.560393 0.824033 0.551168 H\n0.920718 0.249378 0.000177 H\n0.079282 0.749378 0.999823 H\n0.920718 0.749378 0.499823 H\n0.079282 0.249378 0.500177 H\n0.933656 0.132304 0.990664 H\n0.066344 0.632304 0.009336 H\n0.933656 0.632304 0.509336 H\n0.066344 0.132304 0.490664 H\n0.408973 0.533684 0.636876 H\n0.591027 0.033684 0.363124 H\n0.408973 0.033684 0.863124 H\n0.591027 0.533684 0.136876 H\n0.601330 0.104637 0.568794 H\n0.398670 0.604637 0.431206 H\n0.601330 0.604637 0.931206 H\n0.398670 0.104637 0.068794 H\n0.148149 0.415240 0.850637 H\n0.851851 0.915240 0.149363 H\n0.148149 0.915240 0.649363 H\n0.851851 0.415240 0.350637 H\n0.967209 0.650461 0.236037 H\n0.032791 0.150461 0.763963 H\n0.967209 0.150461 0.263963 H\n0.032791 0.650461 0.736037 H\n0.549310 0.892579 0.115348 H\n0.450690 0.392579 0.884652 H\n0.549310 0.392579 0.384652 H\n0.450690 0.892579 0.615348 H\n0.729683 0.405524 0.519770 H\n0.270317 0.905524 0.480230 H\n0.729683 0.905524 0.980230 H\n0.270317 0.405524 0.019770 H\n0.908201 0.475771 0.078021 H\n0.091799 0.975771 0.921979 H\n0.908201 0.975771 0.421979 H\n0.091799 0.475771 0.578021 H\n0.871915 0.721635 0.804408 H\n0.128085 0.221635 0.195592 H\n0.871915 0.221635 0.695592 H\n0.128085 0.721635 0.304408 H\n0.614907 0.510003 0.477615 H\n0.385093 0.010003 0.522385 H\n0.614907 0.010003 0.022385 H\n0.385093 0.510003 0.977615 H\n0.650675 0.639602 0.419138 H\n0.349325 0.139602 0.580862 H\n0.650675 0.139602 0.080862 H\n0.349325 0.639602 0.919138 H\n0.738120 0.398882 0.014456 H\n0.261880 0.898882 0.985544 H\n0.738120 0.898882 0.485544 H\n0.261880 0.398882 0.514456 H\n0.765746 0.650621 0.702999 H\n0.234254 0.150621 0.297001 H\n0.765746 0.150621 0.797001 H\n0.234254 0.650621 0.202999 H\n0.824356 0.538870 0.418048 H\n0.175644 0.038870 0.581952 H\n0.824356 0.038870 0.081952 H\n0.175644 0.538870 0.918048 H\n0.637057 0.740002 0.781474 H\n0.362943 0.240002 0.218526 H\n0.637057 0.240002 0.718526 H\n0.362943 0.740002 0.281474 H\n0.719557 0.422747 0.147650 H\n0.280443 0.922747 0.852350 H\n0.719557 0.922747 0.352350 H\n0.280443 0.422747 0.647650 H\n0.625507 0.519815 0.343394 H\n0.374493 0.019815 0.656606 H\n0.625507 0.019815 0.156606 H\n0.374493 0.519815 0.843394 H\n0.798614 0.795496 0.696280 H\n0.201386 0.295496 0.303720 H\n0.798614 0.295496 0.803720 H\n0.201386 0.795496 0.196280 H\n0.886954 0.333022 0.101876 H\n0.113046 0.833022 0.898124 H\n0.886954 0.833022 0.398124 H\n0.113046 0.333022 0.601876 H\n0.718774 0.112394 0.549851 N\n0.281226 0.612394 0.450149 N\n0.718774 0.612394 0.950149 N\n0.281226 0.112394 0.049851 N\n0.962856 0.195659 0.958349 N\n0.037144 0.695659 0.041651 N\n0.962856 0.695659 0.541651 N\n0.037144 0.195659 0.458349 N\n0.859009 0.625620 0.212963 N\n0.140991 0.125620 0.787037 N\n0.859009 0.125620 0.287037 N\n0.140991 0.625620 0.712963 N\n0.516057 0.821579 0.105362 N\n0.483943 0.321579 0.894638 N\n0.516057 0.321579 0.394638 N\n0.483943 0.821579 0.605362 N\n0.459580 0.600186 0.623727 N\n0.540420 0.100186 0.376273 N\n0.459580 0.100186 0.876273 N\n0.540420 0.600186 0.123727 N\n0.133646 0.347986 0.821955 N\n0.866354 0.847986 0.178045 N\n0.133646 0.847986 0.678045 N\n0.866354 0.347986 0.321955 N\n0.779259 0.340168 0.537727 N\n0.220741 0.840168 0.462273 N\n0.779259 0.840168 0.962273 N\n0.220741 0.340168 0.037727 N\n",
"nsites": 176,
"nelements": 4,
"elements": [
"Y",
"B",
"H",
"N"
],
"chemical_system": "B-H-N-Y",
"density": 0.9746900767364047,
"density_atomic": 0.10222441980249908,
"volume": 1721.7021171657198,
"volume_molar": 5.891098009296578,
"formula_full": "Y4 B12 H132 N28",
"formula_reduced": "YB3H33N7",
"formula_anonymous": "AB3C7D33",
"energy": -860.5453017699998,
"energy_per_atom": -4.889461941874999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -850.43730177,
"band_gap": 5.4364,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 8.6e-06,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:30.422000Z",
"spacegroup": 29
},
{
"id": "mp-531184",
"created_at": "2022-09-04T14:40:34.212148Z",
"structure_string": "Zr48 N8 Cl120\n1.0\n-10.805973 10.805973 10.805973\n10.805973 -10.805973 10.805973\n10.805973 10.805973 -10.805973\nZr N Cl\n48 8 120\ndirect\n0.595299 0.980972 0.954635 Zr\n0.595299 0.114327 0.640664 Zr\n0.519028 0.904701 0.545365 Zr\n0.095299 0.454635 0.480972 Zr\n0.095299 0.140664 0.614327 Zr\n0.019028 0.045365 0.404701 Zr\n0.640664 0.545365 0.526337 Zr\n0.954635 0.859336 0.973663 Zr\n0.973663 0.954635 0.859336 Zr\n0.859336 0.385673 0.904701 Zr\n0.954635 0.595299 0.980972 Zr\n0.973663 0.519028 0.114327 Zr\n0.140664 0.026337 0.045365 Zr\n0.454635 0.473663 0.359336 Zr\n0.473663 0.359336 0.454635 Zr\n0.359336 0.404701 0.885673 Zr\n0.454635 0.480972 0.095299 Zr\n0.473663 0.614327 0.019028 Zr\n0.114327 0.973663 0.519028 Zr\n0.980972 0.526337 0.385673 Zr\n0.114327 0.640664 0.595299 Zr\n0.614327 0.019028 0.473663 Zr\n0.480972 0.885673 0.026337 Zr\n0.614327 0.095299 0.140664 Zr\n0.385673 0.904701 0.859336 Zr\n0.519028 0.114327 0.973663 Zr\n0.385673 0.980972 0.526337 Zr\n0.885673 0.359336 0.404701 Zr\n0.019028 0.473663 0.614327 Zr\n0.885673 0.026337 0.480972 Zr\n0.526337 0.385673 0.980972 Zr\n0.545365 0.519028 0.904701 Zr\n0.640664 0.595299 0.114327 Zr\n0.526337 0.640664 0.545365 Zr\n0.545365 0.526337 0.640664 Zr\n0.859336 0.973663 0.954635 Zr\n0.026337 0.480972 0.885673 Zr\n0.045365 0.404701 0.019028 Zr\n0.140664 0.614327 0.095299 Zr\n0.026337 0.045365 0.140664 Zr\n0.045365 0.140664 0.026337 Zr\n0.359336 0.454635 0.473663 Zr\n0.980972 0.954635 0.595299 Zr\n0.904701 0.859336 0.385673 Zr\n0.904701 0.545365 0.519028 Zr\n0.480972 0.095299 0.454635 Zr\n0.404701 0.885673 0.359336 Zr\n0.404701 0.019028 0.045365 Zr\n0.000000 0.500000 0.500000 N\n0.000000 0.000000 0.500000 N\n0.000000 0.500000 0.000000 N\n0.000000 0.000000 0.000000 N\n0.500000 0.500000 0.500000 N\n0.500000 0.000000 0.500000 N\n0.500000 0.500000 0.000000 N\n0.500000 0.000000 0.000000 N\n0.052106 0.447894 0.750000 Cl\n0.731111 0.088776 0.103595 Cl\n0.411224 0.768889 0.396405 Cl\n0.731111 0.142334 0.627516 Cl\n0.552106 0.250000 0.947894 Cl\n0.231111 0.603595 0.588776 Cl\n0.911224 0.896405 0.268889 Cl\n0.231111 0.127516 0.642334 Cl\n0.302106 0.750000 0.197894 Cl\n0.627516 0.396405 0.485181 Cl\n0.014819 0.103595 0.872484 Cl\n0.394864 0.021236 0.816159 Cl\n0.103595 0.872484 0.014819 Cl\n0.802106 0.697894 0.250000 Cl\n0.872484 0.357666 0.768889 Cl\n0.103595 0.731111 0.088776 Cl\n0.014819 0.411224 0.142334 Cl\n0.127516 0.985181 0.896405 Cl\n0.514819 0.372484 0.603595 Cl\n0.478764 0.105136 0.683841 Cl\n0.394864 0.873628 0.578705 Cl\n0.052106 0.104213 0.302106 Cl\n0.478764 0.873628 0.794923 Cl\n0.894864 0.316159 0.521236 Cl\n0.626372 0.105136 0.921295 Cl\n0.603595 0.514819 0.372484 Cl\n0.104213 0.302106 0.052106 Cl\n0.372484 0.268889 0.857666 Cl\n0.514819 0.642334 0.911224 Cl\n0.603595 0.588776 0.231111 Cl\n0.142334 0.014819 0.411224 Cl\n0.142334 0.627516 0.731111 Cl\n0.978764 0.183841 0.605136 Cl\n0.626372 0.021236 0.705077 Cl\n0.894864 0.078705 0.373628 Cl\n0.552106 0.802106 0.604213 Cl\n0.978764 0.294923 0.373628 Cl\n0.578705 0.683841 0.705077 Cl\n0.126372 0.421295 0.605136 Cl\n0.088776 0.485181 0.357666 Cl\n0.604213 0.552106 0.802106 Cl\n0.578705 0.394864 0.873628 Cl\n0.705077 0.626372 0.021236 Cl\n0.683841 0.478764 0.105136 Cl\n0.642334 0.911224 0.514819 Cl\n0.642334 0.231111 0.127516 Cl\n0.794923 0.816159 0.921295 Cl\n0.126372 0.205077 0.521236 Cl\n0.816159 0.921295 0.794923 Cl\n0.197894 0.395787 0.447894 Cl\n0.750000 0.052106 0.447894 Cl\n0.750000 0.197894 0.302106 Cl\n0.302106 0.052106 0.104213 Cl\n0.683841 0.705077 0.578705 Cl\n0.078705 0.205077 0.183841 Cl\n0.705077 0.578705 0.683841 Cl\n0.588776 0.857666 0.985181 Cl\n0.078705 0.373628 0.894864 Cl\n0.183841 0.605136 0.978764 Cl\n0.205077 0.521236 0.126372 Cl\n0.794923 0.478764 0.873628 Cl\n0.816159 0.394864 0.021236 Cl\n0.921295 0.626372 0.105136 Cl\n0.411224 0.142334 0.014819 Cl\n0.294923 0.421295 0.316159 Cl\n0.921295 0.794923 0.816159 Cl\n0.316159 0.294923 0.421295 Cl\n0.697894 0.947894 0.895787 Cl\n0.250000 0.802106 0.697894 Cl\n0.250000 0.947894 0.552106 Cl\n0.802106 0.604213 0.552106 Cl\n0.183841 0.078705 0.205077 Cl\n0.873628 0.794923 0.478764 Cl\n0.205077 0.183841 0.078705 Cl\n0.357666 0.768889 0.872484 Cl\n0.357666 0.088776 0.485181 Cl\n0.316159 0.521236 0.894864 Cl\n0.294923 0.373628 0.978764 Cl\n0.421295 0.605136 0.126372 Cl\n0.395787 0.447894 0.197894 Cl\n0.911224 0.514819 0.642334 Cl\n0.873628 0.578705 0.394864 Cl\n0.421295 0.316159 0.294923 Cl\n0.021236 0.705077 0.626372 Cl\n0.447894 0.197894 0.395787 Cl\n0.105136 0.921295 0.626372 Cl\n0.373628 0.978764 0.294923 Cl\n0.021236 0.816159 0.394864 Cl\n0.857666 0.372484 0.268889 Cl\n0.857666 0.985181 0.588776 Cl\n0.396405 0.411224 0.768889 Cl\n0.485181 0.357666 0.088776 Cl\n0.627516 0.731111 0.142334 Cl\n0.895787 0.697894 0.947894 Cl\n0.396405 0.485181 0.627516 Cl\n0.373628 0.894864 0.078705 Cl\n0.105136 0.683841 0.478764 Cl\n0.521236 0.126372 0.205077 Cl\n0.947894 0.895787 0.697894 Cl\n0.605136 0.126372 0.421295 Cl\n0.521236 0.894864 0.316159 Cl\n0.485181 0.627516 0.396405 Cl\n0.872484 0.014819 0.103595 Cl\n0.985181 0.588776 0.857666 Cl\n0.896405 0.268889 0.911224 Cl\n0.127516 0.642334 0.231111 Cl\n0.197894 0.302106 0.750000 Cl\n0.896405 0.127516 0.985181 Cl\n0.605136 0.978764 0.183841 Cl\n0.985181 0.896405 0.127516 Cl\n0.372484 0.603595 0.514819 Cl\n0.697894 0.250000 0.802106 Cl\n0.768889 0.872484 0.357666 Cl\n0.088776 0.103595 0.731111 Cl\n0.768889 0.396405 0.411224 Cl\n0.447894 0.750000 0.052106 Cl\n0.268889 0.857666 0.372484 Cl\n0.588776 0.231111 0.603595 Cl\n0.268889 0.911224 0.896405 Cl\n0.947894 0.552106 0.250000 Cl\n",
"nsites": 176,
"nelements": 3,
"elements": [
"Zr",
"N",
"Cl"
],
"chemical_system": "Cl-N-Zr",
"density": 2.877169909895806,
"density_atomic": 0.03487073024794131,
"volume": 5047.212913196467,
"volume_molar": 17.269901482362947,
"formula_full": "Zr48 N8 Cl120",
"formula_reduced": "Zr6NCl15",
"formula_anonymous": "AB6C15",
"energy": -1095.12183404,
"energy_per_atom": -6.2222831479545455,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1018.55383404,
"band_gap": 1.2817999999999998,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0152284,
"is_theoretical": true,
"updated_at": "2021-11-28T01:34:58.545000Z",
"spacegroup": 230
},
{
"id": "mp-1197792",
"created_at": "2022-09-04T14:47:25.354917Z",
"structure_string": "Ca8 Fe24 P24 H16 O104\n1.0\n0.000000 -11.796667 0.000000\n-12.731824 -0.000000 0.000000\n0.000000 0.000000 -12.846413\nCa Fe P H O\n8 24 24 16 104\ndirect\n0.001236 0.243683 0.875620 Ca\n0.498764 0.743683 0.124380 Ca\n0.501236 0.756317 0.624380 Ca\n0.998764 0.256317 0.375620 Ca\n0.998764 0.756317 0.124380 Ca\n0.501236 0.256317 0.875620 Ca\n0.498764 0.243683 0.375620 Ca\n0.001236 0.743683 0.624380 Ca\n0.237369 0.147856 0.708883 Fe\n0.262631 0.647856 0.291117 Fe\n0.737369 0.852144 0.791117 Fe\n0.762631 0.352144 0.208883 Fe\n0.762631 0.852144 0.291117 Fe\n0.737369 0.352144 0.708883 Fe\n0.262631 0.147856 0.208883 Fe\n0.237369 0.647856 0.791117 Fe\n0.965477 0.989769 0.714806 Fe\n0.534523 0.489769 0.285194 Fe\n0.465477 0.010231 0.785194 Fe\n0.034523 0.510231 0.214806 Fe\n0.034523 0.010231 0.285194 Fe\n0.465477 0.510231 0.714806 Fe\n0.534523 0.989769 0.214806 Fe\n0.965477 0.489769 0.785194 Fe\n0.771224 0.171480 0.040852 Fe\n0.728776 0.671480 0.959148 Fe\n0.271224 0.828520 0.459148 Fe\n0.228776 0.328520 0.540852 Fe\n0.228776 0.828520 0.959148 Fe\n0.271224 0.328520 0.040852 Fe\n0.728776 0.171480 0.540852 Fe\n0.771224 0.671480 0.459148 Fe\n0.232161 0.887744 0.701256 P\n0.267839 0.387744 0.298744 P\n0.732161 0.112256 0.798744 P\n0.767839 0.612256 0.201256 P\n0.767839 0.112256 0.298744 P\n0.732161 0.612256 0.701256 P\n0.267839 0.887744 0.201256 P\n0.232161 0.387744 0.798744 P\n0.762452 0.904994 0.556624 P\n0.737548 0.404994 0.443376 P\n0.262452 0.095006 0.943376 P\n0.237548 0.595006 0.056624 P\n0.237548 0.095006 0.443376 P\n0.262452 0.595006 0.556624 P\n0.737548 0.904994 0.056624 P\n0.762452 0.404994 0.943376 P\n0.978312 0.236322 0.624297 P\n0.521688 0.736322 0.375703 P\n0.478312 0.763678 0.875703 P\n0.021688 0.263678 0.124297 P\n0.021688 0.763678 0.375703 P\n0.478312 0.263678 0.624297 P\n0.521688 0.236322 0.124297 P\n0.978312 0.736322 0.875703 P\n0.067037 0.002980 0.910475 H\n0.432963 0.502980 0.089525 H\n0.567037 0.997020 0.589525 H\n0.932963 0.497020 0.410475 H\n0.932963 0.997020 0.089525 H\n0.567037 0.497020 0.910475 H\n0.432963 0.002980 0.410475 H\n0.067037 0.502980 0.589525 H\n0.931100 0.998880 0.918825 H\n0.568900 0.498880 0.081175 H\n0.431100 0.001120 0.581175 H\n0.068900 0.501120 0.418825 H\n0.068900 0.001120 0.081175 H\n0.431100 0.501120 0.918825 H\n0.568900 0.998880 0.418825 H\n0.931100 0.498880 0.581175 H\n0.801754 0.170748 0.884538 O\n0.698246 0.670748 0.115462 O\n0.301754 0.829252 0.615462 O\n0.198246 0.329252 0.384538 O\n0.198246 0.829252 0.115462 O\n0.301754 0.329252 0.884538 O\n0.698246 0.170748 0.384538 O\n0.801754 0.670748 0.615462 O\n0.603823 0.182217 0.045700 O\n0.896177 0.682217 0.954300 O\n0.103823 0.817783 0.454300 O\n0.396177 0.317783 0.545700 O\n0.396177 0.817783 0.954300 O\n0.103823 0.317783 0.045700 O\n0.896177 0.182217 0.545700 O\n0.603823 0.682217 0.454300 O\n0.771017 0.183109 0.199380 O\n0.728983 0.683109 0.800620 O\n0.271017 0.816891 0.300620 O\n0.228983 0.316891 0.699380 O\n0.228983 0.816891 0.800620 O\n0.271017 0.316891 0.199380 O\n0.728983 0.183109 0.699380 O\n0.771017 0.683109 0.300620 O\n0.790524 0.015051 0.033442 O\n0.709476 0.515051 0.966558 O\n0.290524 0.984949 0.466558 O\n0.209476 0.484949 0.533442 O\n0.209476 0.984949 0.966558 O\n0.290524 0.484949 0.033442 O\n0.709476 0.015051 0.533442 O\n0.790524 0.515051 0.466558 O\n0.940797 0.200093 0.051158 O\n0.559203 0.700093 0.948842 O\n0.440797 0.799907 0.448842 O\n0.059203 0.299907 0.551158 O\n0.059203 0.799907 0.948842 O\n0.440797 0.299907 0.051158 O\n0.559203 0.200093 0.551158 O\n0.940797 0.700093 0.448842 O\n0.758081 0.338260 0.045161 O\n0.741919 0.838260 0.954839 O\n0.258081 0.661740 0.454839 O\n0.241919 0.161740 0.545161 O\n0.241919 0.661740 0.954839 O\n0.258081 0.161740 0.045161 O\n0.741919 0.338260 0.545161 O\n0.758081 0.838260 0.454839 O\n0.421295 0.187962 0.703353 O\n0.078705 0.687962 0.296647 O\n0.921295 0.812038 0.796647 O\n0.578705 0.312038 0.203353 O\n0.578705 0.812038 0.296647 O\n0.921295 0.312038 0.703353 O\n0.078705 0.187962 0.203353 O\n0.421295 0.687962 0.796647 O\n0.183446 0.147762 0.862163 O\n0.316554 0.647762 0.137837 O\n0.683446 0.852238 0.637837 O\n0.816554 0.352238 0.362163 O\n0.816554 0.852238 0.137837 O\n0.683446 0.352238 0.862163 O\n0.316554 0.147762 0.362163 O\n0.183446 0.647762 0.637837 O\n0.294094 0.991174 0.728018 O\n0.205906 0.491174 0.271982 O\n0.794094 0.008826 0.771982 O\n0.705906 0.508826 0.228018 O\n0.705906 0.008826 0.271982 O\n0.794094 0.508826 0.728018 O\n0.205906 0.991174 0.228018 O\n0.294094 0.491174 0.771982 O\n0.039433 0.149670 0.689846 O\n0.460567 0.649670 0.310154 O\n0.539433 0.850330 0.810154 O\n0.960567 0.350330 0.189846 O\n0.960567 0.850330 0.310154 O\n0.539433 0.350330 0.689846 O\n0.460567 0.149670 0.189846 O\n0.039433 0.649670 0.810154 O\n0.994661 0.027360 0.878765 O\n0.505339 0.527360 0.121235 O\n0.494661 0.972640 0.621235 O\n0.005339 0.472640 0.378765 O\n0.005339 0.972640 0.121235 O\n0.494661 0.472640 0.878765 O\n0.505339 0.027360 0.378765 O\n0.994661 0.527360 0.621235 O\n0.886416 0.909471 0.594341 O\n0.613584 0.409471 0.405659 O\n0.386416 0.090529 0.905659 O\n0.113584 0.590529 0.094341 O\n0.113584 0.090529 0.405659 O\n0.386416 0.590529 0.594341 O\n0.613584 0.909471 0.094341 O\n0.886416 0.409471 0.905659 O\n0.110104 0.906748 0.664913 O\n0.389896 0.406748 0.335087 O\n0.610104 0.093252 0.835087 O\n0.889896 0.593252 0.164913 O\n0.889896 0.093252 0.335087 O\n0.610104 0.593252 0.664913 O\n0.389896 0.906748 0.164913 O\n0.110104 0.406748 0.835087 O\n",
"nsites": 176,
"nelements": 5,
"elements": [
"Ca",
"Fe",
"P",
"H",
"O"
],
"chemical_system": "Ca-Fe-H-O-P",
"density": 3.5151110059275,
"density_atomic": 0.09121806200600234,
"volume": 1929.4424385865468,
"volume_molar": 6.601917019026046,
"formula_full": "Ca8 Fe24 P24 H16 O104",
"formula_reduced": "CaFe3P3H2O13",
"formula_anonymous": "AB2C3D3E13",
"energy": -1333.94949519,
"energy_per_atom": -7.579258495397728,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1208.35749519,
"band_gap": 1.6496999999999995,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 104.0000089,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.224000Z",
"spacegroup": 61
},
{
"id": "mp-649747",
"created_at": "2022-09-04T14:47:25.482293Z",
"structure_string": "K44 Sb22 F110\n1.0\n6.605888 0.000000 0.000000\n0.000000 17.528174 0.000000\n0.000000 5.637431 28.540018\nK Sb F\n44 22 110\ndirect\n0.761112 0.648589 0.626011 K\n0.754840 0.587911 0.477340 K\n0.754463 0.744973 0.932853 K\n0.255916 0.499893 0.249820 K\n0.258328 0.451389 0.106588 K\n0.742962 0.225308 0.569103 K\n0.752799 0.738179 0.355578 K\n0.208746 0.951201 0.866367 K\n0.736865 0.676292 0.206808 K\n0.770641 0.952743 0.388222 K\n0.240725 0.590030 0.977727 K\n0.767261 0.842783 0.083054 K\n0.254296 0.533369 0.828155 K\n0.708746 0.048799 0.133633 K\n0.754296 0.466631 0.171845 K\n0.242962 0.774692 0.430897 K\n0.247262 0.813839 0.993160 K\n0.246277 0.712917 0.290591 K\n0.254463 0.255027 0.067147 K\n0.770394 0.010411 0.535195 K\n0.768374 0.313945 0.296880 K\n0.238354 0.137240 0.340937 K\n0.741051 0.100185 0.264615 K\n0.746277 0.287083 0.709409 K\n0.268374 0.686055 0.703120 K\n0.246950 0.073254 0.177646 K\n0.236865 0.323708 0.793192 K\n0.267261 0.157217 0.916946 K\n0.261112 0.351411 0.373989 K\n0.758328 0.548611 0.893412 K\n0.270394 0.989589 0.464805 K\n0.254840 0.412089 0.522660 K\n0.270641 0.047257 0.611778 K\n0.740725 0.409970 0.022273 K\n0.252799 0.261821 0.644422 K\n0.746950 0.926746 0.822354 K\n0.738354 0.862760 0.659063 K\n0.782970 0.154395 0.828829 K\n0.764791 0.371790 0.444867 K\n0.264791 0.628210 0.555133 K\n0.755916 0.500107 0.750180 K\n0.282970 0.845605 0.171171 K\n0.747262 0.186161 0.006840 K\n0.241051 0.899815 0.735385 K\n0.242170 0.833924 0.587429 Sb\n0.259050 0.030875 0.042320 Sb\n0.766025 0.072844 0.682646 Sb\n0.252134 0.473070 0.678368 Sb\n0.755359 0.439467 0.592977 Sb\n0.267366 0.112598 0.762579 Sb\n0.241628 0.198185 0.497195 Sb\n0.741628 0.801815 0.502805 Sb\n0.266025 0.927156 0.317354 Sb\n0.770009 0.264330 0.145613 Sb\n0.767366 0.887402 0.237421 Sb\n0.752134 0.526930 0.321632 Sb\n0.739684 0.619000 0.048458 Sb\n0.742170 0.166076 0.412571 Sb\n0.759050 0.969125 0.957680 Sb\n0.239684 0.381000 0.951542 Sb\n0.741467 0.342781 0.866810 Sb\n0.270009 0.735670 0.854387 Sb\n0.263269 0.288108 0.226278 Sb\n0.763269 0.711892 0.773722 Sb\n0.241467 0.657219 0.133190 Sb\n0.255359 0.560533 0.407023 Sb\n0.053770 0.650120 0.883868 F\n0.721542 0.879718 0.170878 F\n0.495864 0.551959 0.674676 F\n0.457538 0.656106 0.397530 F\n0.529765 0.877653 0.464460 F\n0.257928 0.579847 0.471942 F\n0.044919 0.926851 0.588519 F\n0.991630 0.514968 0.563688 F\n0.972474 0.984096 0.679386 F\n0.471818 0.299694 0.980202 F\n0.514817 0.235915 0.376032 F\n0.516116 0.417140 0.832891 F\n0.459647 0.289443 0.482032 F\n0.039744 0.201634 0.755059 F\n0.489871 0.850734 0.351704 F\n0.552915 0.526950 0.560526 F\n0.949892 0.526522 0.064478 F\n0.491630 0.485032 0.436312 F\n0.556053 0.615800 0.787658 F\n0.785655 0.328089 0.801243 F\n0.478688 0.742982 0.124917 F\n0.377747 0.112562 0.075061 F\n0.975990 0.172456 0.146289 F\n0.113444 0.127071 0.001253 F\n0.305262 0.847865 0.651886 F\n0.756673 0.510989 0.255940 F\n0.475780 0.200897 0.765854 F\n0.516565 0.075314 0.989200 F\n0.226589 0.759038 0.917771 F\n0.032411 0.012072 0.309057 F\n0.052915 0.473050 0.439474 F\n0.937832 0.439497 0.841718 F\n0.757928 0.420153 0.528058 F\n0.528608 0.791842 0.747698 F\n0.877747 0.887438 0.924939 F\n0.029765 0.122347 0.535540 F\n0.256673 0.489011 0.744060 F\n0.449892 0.473478 0.935522 F\n0.959647 0.710557 0.517968 F\n0.532411 0.987928 0.690943 F\n0.048425 0.825442 0.837730 F\n0.444694 0.380369 0.708977 F\n0.524065 0.531055 0.050684 F\n0.726589 0.240962 0.082229 F\n0.056053 0.384200 0.212342 F\n0.468738 0.208433 0.263801 F\n0.521380 0.355606 0.597502 F\n0.944694 0.619631 0.291023 F\n0.562761 0.169380 0.660016 F\n0.281004 0.405328 0.015102 F\n0.490807 0.373554 0.225012 F\n0.515349 0.691531 0.010848 F\n0.554257 0.431149 0.328159 F\n0.014817 0.764085 0.623968 F\n0.024065 0.468945 0.949316 F\n0.539744 0.798366 0.244941 F\n0.436925 0.735168 0.610363 F\n0.016565 0.924686 0.010800 F\n0.980269 0.081871 0.425282 F\n0.986116 0.966185 0.204445 F\n0.222262 0.309755 0.290415 F\n0.062761 0.830620 0.339984 F\n0.011123 0.399774 0.707733 F\n0.722262 0.690245 0.709585 F\n0.713186 0.062823 0.616619 F\n0.557067 0.983488 0.216805 F\n0.021380 0.644394 0.402498 F\n0.990807 0.626446 0.774988 F\n0.308350 0.214007 0.561424 F\n0.971818 0.700306 0.019798 F\n0.054257 0.568851 0.671841 F\n0.488473 0.660632 0.892294 F\n0.437832 0.560503 0.158282 F\n0.896832 0.037216 0.894512 F\n0.544919 0.073149 0.411481 F\n0.015349 0.308469 0.989152 F\n0.989871 0.149266 0.648296 F\n0.029933 0.285840 0.501259 F\n0.548425 0.174558 0.162270 F\n0.472474 0.015904 0.320614 F\n0.808350 0.785993 0.438576 F\n0.455386 0.106098 0.518948 F\n0.955386 0.893902 0.481052 F\n0.781004 0.594672 0.984898 F\n0.805262 0.152135 0.348114 F\n0.978688 0.257018 0.875083 F\n0.995864 0.448041 0.325324 F\n0.613444 0.872929 0.998747 F\n0.028608 0.208158 0.252302 F\n0.031889 0.748204 0.133745 F\n0.936925 0.264832 0.389637 F\n0.514324 0.963274 0.915346 F\n0.988473 0.339368 0.107706 F\n0.016116 0.582860 0.167109 F\n0.221542 0.120282 0.829122 F\n0.553770 0.349880 0.116132 F\n0.486116 0.033815 0.795555 F\n0.285655 0.671911 0.198757 F\n0.396832 0.962784 0.105488 F\n0.968738 0.791567 0.736199 F\n0.213186 0.937177 0.383381 F\n0.480269 0.918129 0.574718 F\n0.957538 0.343894 0.602470 F\n0.975780 0.799103 0.234146 F\n0.531889 0.251796 0.866255 F\n0.014324 0.036726 0.084654 F\n0.511123 0.600226 0.292267 F\n0.057067 0.016512 0.783195 F\n0.529933 0.714160 0.498741 F\n0.475990 0.827544 0.853711 F\n",
"nsites": 176,
"nelements": 3,
"elements": [
"K",
"Sb",
"F"
],
"chemical_system": "F-K-Sb",
"density": 3.2605886792786207,
"density_atomic": 0.05325869776276973,
"volume": 3304.62454759891,
"volume_molar": 11.307337604881793,
"formula_full": "K44 Sb22 F110",
"formula_reduced": "K2SbF5",
"formula_anonymous": "AB2C5",
"energy": -863.2759229300002,
"energy_per_atom": -4.904976834829546,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -812.4559229300002,
"band_gap": 3.98,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0021935,
"is_theoretical": true,
"updated_at": "2021-11-28T01:38:06.574000Z",
"spacegroup": 4
},
{
"id": "mp-600205",
"created_at": "2022-09-04T14:48:23.236316Z",
"structure_string": "H80 C40 Se8 S16 N24 Cl8\n1.0\n9.060123 0.000000 0.000000\n0.000000 11.717856 0.000000\n0.000000 0.000000 22.306990\nH C Se S N Cl\n80 40 8 16 24 8\ndirect\n0.407160 0.973952 0.337375 H\n0.592840 0.473952 0.162625 H\n0.298919 0.291700 0.102663 H\n0.710610 0.769945 0.317225 H\n0.651220 0.513082 0.882221 H\n0.709857 0.523390 0.292881 H\n0.790143 0.023390 0.292881 H\n0.041923 0.166614 0.810920 H\n0.789390 0.269945 0.317225 H\n0.458077 0.833386 0.310920 H\n0.345424 0.857786 0.144436 H\n0.845424 0.642214 0.855564 H\n0.949137 0.864081 0.110076 H\n0.843794 0.058812 0.750834 H\n0.343794 0.441188 0.249166 H\n0.897662 0.927947 0.785557 H\n0.345424 0.642214 0.644436 H\n0.798919 0.208300 0.897337 H\n0.092840 0.473952 0.337375 H\n0.709857 0.976610 0.792881 H\n0.848780 0.486918 0.382221 H\n0.201081 0.791700 0.102663 H\n0.050863 0.135919 0.889924 H\n0.848780 0.013082 0.882221 H\n0.907160 0.973952 0.162625 H\n0.154576 0.357786 0.144436 H\n0.289390 0.269945 0.182775 H\n0.550863 0.135919 0.610076 H\n0.958077 0.666614 0.689080 H\n0.102338 0.072053 0.214443 H\n0.156206 0.558812 0.749166 H\n0.102338 0.427947 0.714443 H\n0.290143 0.476610 0.707119 H\n0.710610 0.730055 0.817225 H\n0.449137 0.864081 0.389924 H\n0.154576 0.142214 0.644436 H\n0.592840 0.026048 0.662625 H\n0.949137 0.635919 0.610076 H\n0.397662 0.572053 0.214443 H\n0.041923 0.333386 0.310920 H\n0.654576 0.357786 0.355564 H\n0.550863 0.364081 0.110076 H\n0.701081 0.708300 0.897337 H\n0.210610 0.730055 0.682775 H\n0.151220 0.986918 0.117779 H\n0.407160 0.526048 0.837375 H\n0.298919 0.208300 0.602663 H\n0.449137 0.635919 0.889924 H\n0.789390 0.230055 0.817225 H\n0.050863 0.364081 0.389924 H\n0.790143 0.476610 0.792881 H\n0.151220 0.513082 0.617779 H\n0.348780 0.486918 0.117779 H\n0.397662 0.927947 0.714443 H\n0.092840 0.026048 0.837375 H\n0.343794 0.058812 0.749166 H\n0.201081 0.708300 0.602663 H\n0.209857 0.976610 0.707119 H\n0.656206 0.558812 0.750834 H\n0.348780 0.013082 0.617779 H\n0.602338 0.072053 0.285557 H\n0.654576 0.142214 0.855564 H\n0.798919 0.291700 0.397337 H\n0.458077 0.666614 0.810920 H\n0.156206 0.941188 0.249166 H\n0.209857 0.523390 0.207119 H\n0.845424 0.857786 0.355564 H\n0.289390 0.230055 0.682775 H\n0.907160 0.526048 0.662625 H\n0.290143 0.023390 0.207119 H\n0.541923 0.333386 0.189080 H\n0.602338 0.427947 0.785557 H\n0.541923 0.166614 0.689080 H\n0.651220 0.986918 0.382221 H\n0.701081 0.791700 0.397337 H\n0.210610 0.769945 0.182775 H\n0.958077 0.833386 0.189080 H\n0.656206 0.941188 0.250834 H\n0.843794 0.441188 0.250834 H\n0.897662 0.572053 0.285557 H\n0.378097 0.255984 0.842445 C\n0.878097 0.255984 0.657555 C\n0.378097 0.244016 0.342445 C\n0.024640 0.398330 0.345483 C\n0.947435 0.573106 0.103421 C\n0.174449 0.997082 0.210574 C\n0.024640 0.101670 0.845483 C\n0.052565 0.426894 0.896579 C\n0.825551 0.497082 0.289426 C\n0.621903 0.744016 0.157555 C\n0.975360 0.898330 0.154517 C\n0.269916 0.329938 0.145929 C\n0.674449 0.997082 0.289426 C\n0.524640 0.398330 0.154517 C\n0.475360 0.601670 0.845483 C\n0.230084 0.670062 0.645929 C\n0.825551 0.002918 0.789426 C\n0.975360 0.601670 0.654517 C\n0.621903 0.755984 0.657555 C\n0.269916 0.170062 0.645929 C\n0.947435 0.926894 0.603421 C\n0.524640 0.101670 0.654517 C\n0.674449 0.502918 0.789426 C\n0.325551 0.002918 0.710574 C\n0.230084 0.829938 0.145929 C\n0.052565 0.073106 0.396579 C\n0.475360 0.898330 0.345483 C\n0.769916 0.329938 0.354071 C\n0.174449 0.502918 0.710574 C\n0.552565 0.073106 0.103421 C\n0.878097 0.244016 0.157555 C\n0.121903 0.755984 0.842445 C\n0.769916 0.170062 0.854071 C\n0.730084 0.670062 0.854071 C\n0.325551 0.497082 0.210574 C\n0.121903 0.744016 0.342445 C\n0.552565 0.426894 0.603421 C\n0.447435 0.573106 0.396579 C\n0.730084 0.829938 0.354071 C\n0.447435 0.926894 0.896579 C\n0.339725 0.120107 0.464055 Se\n0.339725 0.379893 0.964055 Se\n0.839725 0.120107 0.035945 Se\n0.839725 0.379893 0.535945 Se\n0.660275 0.879893 0.535945 Se\n0.660275 0.620107 0.035945 Se\n0.160275 0.879893 0.964055 Se\n0.160275 0.620107 0.464055 Se\n0.128350 0.789616 0.413255 S\n0.086655 0.128035 0.464177 S\n0.586655 0.371965 0.535823 S\n0.913345 0.871965 0.535823 S\n0.128350 0.710384 0.913255 S\n0.871650 0.289616 0.086745 S\n0.086655 0.371965 0.964177 S\n0.413345 0.871965 0.964177 S\n0.371650 0.289616 0.413255 S\n0.586655 0.128035 0.035823 S\n0.913345 0.628035 0.035823 S\n0.413345 0.628035 0.464177 S\n0.628350 0.789616 0.086745 S\n0.371650 0.210384 0.913255 S\n0.628350 0.710384 0.586745 S\n0.871650 0.210384 0.586745 S\n0.365668 0.067722 0.655077 N\n0.526156 0.463920 0.651277 N\n0.616876 0.783954 0.708344 N\n0.383124 0.216046 0.291656 N\n0.026156 0.463920 0.848723 N\n0.634332 0.932278 0.344923 N\n0.365668 0.432278 0.155077 N\n0.026156 0.036080 0.348723 N\n0.526156 0.036080 0.151277 N\n0.383124 0.283954 0.791656 N\n0.865668 0.432278 0.344923 N\n0.134332 0.567722 0.655077 N\n0.634332 0.567722 0.844923 N\n0.883124 0.283954 0.708344 N\n0.883124 0.216046 0.208344 N\n0.116876 0.783954 0.791656 N\n0.616876 0.716046 0.208344 N\n0.973844 0.536080 0.151277 N\n0.473844 0.963920 0.848723 N\n0.473844 0.536080 0.348723 N\n0.116876 0.716046 0.291656 N\n0.134332 0.932278 0.155077 N\n0.865668 0.067722 0.844923 N\n0.973844 0.963920 0.651277 N\n0.826101 0.589261 0.459562 Cl\n0.173899 0.410739 0.540438 Cl\n0.826101 0.910739 0.959562 Cl\n0.173899 0.089261 0.040438 Cl\n0.326101 0.910739 0.540438 Cl\n0.673899 0.410739 0.959562 Cl\n0.326101 0.589261 0.040438 Cl\n0.673899 0.089261 0.459562 Cl\n",
"nsites": 176,
"nelements": 6,
"elements": [
"H",
"C",
"Se",
"S",
"N",
"Cl"
],
"chemical_system": "C-Cl-H-N-S-Se",
"density": 1.6306280823277204,
"density_atomic": 0.07431721817030804,
"volume": 2368.22642629965,
"volume_molar": 8.10329141518651,
"formula_full": "H80 C40 Se8 S16 N24 Cl8",
"formula_reduced": "H10C5SeS2N3Cl",
"formula_anonymous": "ABC2D3E5F10",
"energy": -984.1137285,
"energy_per_atom": -5.591555275568182,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -958.7137285,
"band_gap": 2.446,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0066869,
"is_theoretical": false,
"updated_at": "2021-11-28T01:39:29.875000Z",
"spacegroup": 61
},
{
"id": "mp-662643",
"created_at": "2022-09-04T14:41:09.058125Z",
"structure_string": "P32 C16 N48 Cl80\n1.0\n7.939501 0.000000 0.000000\n0.000000 17.143377 0.000000\n0.000000 0.000000 29.862452\nP C N Cl\n32 16 48 80\ndirect\n0.734365 0.613294 0.773507 P\n0.258683 0.335192 0.539732 P\n0.233637 0.527944 0.685446 P\n0.234365 0.386706 0.726493 P\n0.765635 0.613294 0.273507 P\n0.758683 0.664808 0.960268 P\n0.719872 0.666465 0.550840 P\n0.241317 0.335192 0.039732 P\n0.733637 0.972056 0.685446 P\n0.766363 0.972056 0.185446 P\n0.780128 0.666465 0.050840 P\n0.258683 0.835192 0.960268 P\n0.219872 0.333535 0.949160 P\n0.266363 0.027944 0.314554 P\n0.266363 0.527944 0.185446 P\n0.758683 0.164808 0.539732 P\n0.265635 0.386706 0.226493 P\n0.733637 0.472056 0.814554 P\n0.280128 0.333535 0.449160 P\n0.719872 0.166465 0.949160 P\n0.241317 0.835192 0.460268 P\n0.765635 0.113294 0.226493 P\n0.780128 0.166465 0.449160 P\n0.734365 0.113294 0.726493 P\n0.280128 0.833535 0.050840 P\n0.741317 0.664808 0.460268 P\n0.265635 0.886706 0.273507 P\n0.233637 0.027944 0.814554 P\n0.741317 0.164808 0.039732 P\n0.234365 0.886706 0.773507 P\n0.766363 0.472056 0.314554 P\n0.219872 0.833535 0.550840 P\n0.483921 0.065054 0.681238 C\n0.984733 0.886260 0.501696 C\n0.983921 0.934946 0.818762 C\n0.484733 0.113740 0.998304 C\n0.515267 0.386260 0.498304 C\n0.984733 0.386260 0.998304 C\n0.983921 0.434946 0.681238 C\n0.016079 0.065054 0.181238 C\n0.015267 0.613740 0.001696 C\n0.483921 0.565054 0.818762 C\n0.516079 0.934946 0.318762 C\n0.516079 0.434946 0.181238 C\n0.015267 0.113740 0.498304 C\n0.484733 0.613740 0.501696 C\n0.515267 0.886260 0.001696 C\n0.016079 0.565054 0.318762 C\n0.036687 0.872902 0.543074 N\n0.556132 0.625360 0.461864 N\n0.443868 0.874640 0.961864 N\n0.828799 0.532053 0.782014 N\n0.536687 0.127098 0.956926 N\n0.463313 0.372902 0.456926 N\n0.036687 0.372902 0.956926 N\n0.056132 0.874640 0.461864 N\n0.556132 0.125360 0.038136 N\n0.954350 0.496225 0.330706 N\n0.454350 0.003775 0.330706 N\n0.963313 0.127098 0.456926 N\n0.045650 0.003775 0.830706 N\n0.951745 0.623536 0.295146 N\n0.328799 0.967947 0.782014 N\n0.828799 0.032053 0.717986 N\n0.451745 0.876464 0.295146 N\n0.322000 0.307890 0.993164 N\n0.328799 0.467947 0.717986 N\n0.678000 0.692110 0.006836 N\n0.822000 0.692110 0.506836 N\n0.943868 0.125360 0.538136 N\n0.963313 0.627098 0.043074 N\n0.954350 0.996225 0.169294 N\n0.678000 0.192110 0.493164 N\n0.548255 0.123536 0.704854 N\n0.056132 0.374640 0.038136 N\n0.822000 0.192110 0.993164 N\n0.943868 0.625360 0.961864 N\n0.048255 0.376464 0.704854 N\n0.171201 0.967947 0.282014 N\n0.451745 0.376464 0.204854 N\n0.548255 0.623536 0.795146 N\n0.045650 0.503775 0.669294 N\n0.463313 0.872902 0.043074 N\n0.536687 0.627098 0.543074 N\n0.671201 0.032053 0.217986 N\n0.048255 0.876464 0.795146 N\n0.178000 0.307890 0.493164 N\n0.443868 0.374640 0.538136 N\n0.951745 0.123536 0.204854 N\n0.671201 0.532053 0.282014 N\n0.322000 0.807890 0.506836 N\n0.178000 0.807890 0.006836 N\n0.545650 0.996225 0.669294 N\n0.171201 0.467947 0.217986 N\n0.545650 0.496225 0.830706 N\n0.454350 0.503775 0.169294 N\n0.282592 0.573045 0.498667 Cl\n0.719167 0.366599 0.785571 Cl\n0.857327 0.093483 0.911113 Cl\n0.721224 0.917708 0.338360 Cl\n0.375511 0.796358 0.794202 Cl\n0.219167 0.633401 0.714429 Cl\n0.217299 0.866616 0.707390 Cl\n0.642673 0.093483 0.411113 Cl\n0.372795 0.050262 0.869179 Cl\n0.875511 0.703642 0.794202 Cl\n0.282701 0.366616 0.292610 Cl\n0.601036 0.589995 0.929517 Cl\n0.721224 0.417708 0.161640 Cl\n0.693104 0.258576 0.908342 Cl\n0.101036 0.410005 0.570483 Cl\n0.782701 0.133384 0.292610 Cl\n0.398964 0.410005 0.070483 Cl\n0.221224 0.582292 0.338360 Cl\n0.280833 0.633401 0.214429 Cl\n0.778776 0.917708 0.838360 Cl\n0.765400 0.754436 0.917325 Cl\n0.719167 0.866599 0.714429 Cl\n0.898964 0.089995 0.070483 Cl\n0.872795 0.949738 0.630821 Cl\n0.717299 0.633384 0.707390 Cl\n0.219167 0.133401 0.785571 Cl\n0.357327 0.906517 0.588887 Cl\n0.782592 0.926955 0.498667 Cl\n0.778776 0.417708 0.661640 Cl\n0.780833 0.866599 0.214429 Cl\n0.601036 0.089995 0.570483 Cl\n0.306896 0.241424 0.408342 Cl\n0.642673 0.593483 0.088887 Cl\n0.375511 0.296358 0.705798 Cl\n0.782592 0.426955 0.001333 Cl\n0.124489 0.296358 0.205798 Cl\n0.372795 0.550262 0.630821 Cl\n0.234600 0.745564 0.417325 Cl\n0.398964 0.910005 0.429517 Cl\n0.734600 0.754436 0.417325 Cl\n0.875511 0.203642 0.705798 Cl\n0.627205 0.449738 0.369179 Cl\n0.234600 0.245564 0.082675 Cl\n0.142673 0.906517 0.088887 Cl\n0.624489 0.203642 0.205798 Cl\n0.217299 0.366616 0.792610 Cl\n0.357327 0.406517 0.911113 Cl\n0.282592 0.073045 0.001333 Cl\n0.734600 0.254436 0.082675 Cl\n0.282701 0.866616 0.207390 Cl\n0.142673 0.406517 0.411113 Cl\n0.806896 0.758576 0.091658 Cl\n0.717299 0.133384 0.792610 Cl\n0.217408 0.073045 0.501333 Cl\n0.193104 0.741424 0.591658 Cl\n0.872795 0.449738 0.869179 Cl\n0.217408 0.573045 0.998667 Cl\n0.124489 0.796358 0.294202 Cl\n0.806896 0.258576 0.408342 Cl\n0.278776 0.082292 0.661640 Cl\n0.221224 0.082292 0.161640 Cl\n0.278776 0.582292 0.838360 Cl\n0.857327 0.593483 0.588887 Cl\n0.765400 0.254436 0.582675 Cl\n0.780833 0.366599 0.285571 Cl\n0.898964 0.589995 0.429517 Cl\n0.693104 0.758576 0.591658 Cl\n0.265400 0.745564 0.917325 Cl\n0.265400 0.245564 0.582675 Cl\n0.306896 0.741424 0.091658 Cl\n0.193104 0.241424 0.908342 Cl\n0.627205 0.949738 0.130821 Cl\n0.127205 0.050262 0.369179 Cl\n0.280833 0.133401 0.285571 Cl\n0.624489 0.703642 0.294202 Cl\n0.782701 0.633384 0.207390 Cl\n0.127205 0.550262 0.130821 Cl\n0.101036 0.910005 0.929517 Cl\n0.717408 0.426955 0.501333 Cl\n0.717408 0.926955 0.998667 Cl\n",
"nsites": 176,
"nelements": 4,
"elements": [
"P",
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N-P",
"density": 1.9168236785638897,
"density_atomic": 0.043300969433977876,
"volume": 4064.5741261832904,
"volume_molar": 13.907634953028284,
"formula_full": "P32 C16 N48 Cl80",
"formula_reduced": "P2CN3Cl5",
"formula_anonymous": "AB2C3D5",
"energy": -999.08389054,
"energy_per_atom": -5.676613014431818,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -932.63589054,
"band_gap": 3.9229,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3.98e-05,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:12.845000Z",
"spacegroup": 61
},
{
"id": "mp-727288",
"created_at": "2022-09-04T14:39:16.031017Z",
"structure_string": "V4 H80 C8 S8 N24 O52\n1.0\n7.397761 0.000000 0.000000\n-0.016352 12.484218 0.000000\n-1.438306 -5.598909 18.616850\nV H C S N O\n4 80 8 8 24 52\ndirect\n0.442891 0.605126 0.791985 V\n0.557109 0.394874 0.208015 V\n0.975465 0.103414 0.790395 V\n0.024535 0.896586 0.209605 V\n0.391512 0.389027 0.779579 H\n0.608488 0.610973 0.220421 H\n0.195790 0.426542 0.749111 H\n0.804210 0.573458 0.250889 H\n0.497856 0.797695 0.755810 H\n0.502144 0.202305 0.244190 H\n0.696310 0.753830 0.781702 H\n0.303690 0.246170 0.218298 H\n0.790621 0.549227 0.792466 H\n0.209379 0.450773 0.207534 H\n0.700951 0.485846 0.712548 H\n0.299049 0.514154 0.287452 H\n0.296752 0.512048 0.650126 H\n0.703248 0.487952 0.349874 H\n0.389956 0.627724 0.650136 H\n0.610044 0.372276 0.349864 H\n0.977235 0.126007 0.648911 H\n0.022765 0.873993 0.351089 H\n0.070584 0.010566 0.648863 H\n0.929416 0.989434 0.351137 H\n0.206028 0.924819 0.748190 H\n0.793972 0.075181 0.251810 H\n0.021576 0.887441 0.778675 H\n0.978424 0.112559 0.221325 H\n0.686601 0.984015 0.711924 H\n0.313399 0.015985 0.288076 H\n0.625960 0.049348 0.791510 H\n0.374040 0.950652 0.208490 H\n0.718439 0.252083 0.780321 H\n0.281561 0.747917 0.219679 H\n0.907411 0.296761 0.755472 H\n0.092589 0.703239 0.244528 H\n0.742602 0.539628 0.585270 H\n0.257398 0.460372 0.414730 H\n0.617719 0.655846 0.577522 H\n0.382281 0.344154 0.422478 H\n0.771439 0.821877 0.583267 H\n0.228561 0.178123 0.416733 H\n0.003997 0.818463 0.570808 H\n0.996003 0.181537 0.429192 H\n0.167863 0.660721 0.569691 H\n0.832137 0.339279 0.430309 H\n0.052779 0.536946 0.569116 H\n0.947221 0.463054 0.430884 H\n0.346676 0.444037 0.043648 H\n0.653324 0.555963 0.956352 H\n0.367093 0.577742 0.101904 H\n0.632907 0.422258 0.898096 H\n0.214394 0.419365 0.924775 H\n0.785606 0.580635 0.075225 H\n0.103776 0.533155 0.903978 H\n0.896224 0.466845 0.096022 H\n0.214944 0.726959 0.073628 H\n0.785056 0.273041 0.926372 H\n0.155960 0.712751 0.983180 H\n0.844040 0.287249 0.016820 H\n0.720136 0.155825 0.578222 H\n0.279864 0.844175 0.421778 H\n0.597061 0.036710 0.581325 H\n0.402939 0.963290 0.418675 H\n0.282803 0.036947 0.568765 H\n0.717197 0.963053 0.431235 H\n0.167019 0.159061 0.566136 H\n0.832981 0.840939 0.433864 H\n0.333242 0.318248 0.573616 H\n0.666758 0.681752 0.426384 H\n0.572070 0.319540 0.580593 H\n0.427930 0.680460 0.419407 H\n0.813135 0.061866 0.956690 H\n0.186865 0.938134 0.043310 H\n0.825703 0.928045 0.898785 H\n0.174297 0.071955 0.101215 H\n0.746005 0.081670 0.077096 H\n0.253995 0.918330 0.922904 H\n0.638825 0.967829 0.096124 H\n0.361175 0.032171 0.903876 H\n0.670067 0.788682 0.017517 H\n0.329933 0.211318 0.982483 H\n0.685423 0.775681 0.926347 H\n0.314577 0.224319 0.073653 H\n0.889927 0.669076 0.569625 C\n0.110073 0.330924 0.430375 C\n0.226512 0.567182 0.005790 C\n0.773488 0.432818 0.994210 C\n0.445172 0.168366 0.568410 C\n0.554828 0.831634 0.431590 C\n0.724315 0.935236 0.994849 C\n0.275685 0.064764 0.005151 C\n0.395738 0.856340 0.634377 S\n0.604262 0.143660 0.365623 S\n0.964269 0.357104 0.635221 S\n0.035731 0.642896 0.364779 S\n0.055995 0.714378 0.839054 S\n0.944005 0.285622 0.160946 S\n0.381015 0.214555 0.838597 S\n0.618985 0.785445 0.161403 S\n0.736483 0.613112 0.571694 N\n0.263517 0.386888 0.428306 N\n0.884400 0.775998 0.568546 N\n0.115600 0.224002 0.431454 N\n0.048184 0.616517 0.564815 N\n0.951816 0.383483 0.435185 N\n0.307196 0.524300 0.055917 N\n0.692804 0.475700 0.944083 N\n0.174739 0.500615 0.940391 N\n0.825261 0.499385 0.059609 N\n0.193905 0.676255 0.022660 N\n0.806095 0.323745 0.977340 N\n0.598872 0.113006 0.571924 N\n0.401128 0.886994 0.428076 N\n0.284608 0.114835 0.561577 N\n0.715392 0.885165 0.438423 N\n0.451155 0.275254 0.568087 N\n0.548845 0.724746 0.431913 N\n0.782990 0.978749 0.945014 N\n0.217010 0.021251 0.054986 N\n0.696352 0.000485 0.060382 N\n0.303648 0.999515 0.939618 N\n0.689078 0.825214 0.977840 N\n0.310922 0.174786 0.022160 N\n0.493007 0.630551 0.878036 O\n0.506993 0.369449 0.121964 O\n0.323073 0.452403 0.769712 O\n0.676927 0.547597 0.230288 O\n0.562021 0.746137 0.780135 O\n0.437979 0.253863 0.219865 O\n0.675068 0.516766 0.763391 O\n0.324932 0.483234 0.236609 O\n0.402900 0.562824 0.669476 O\n0.597100 0.437176 0.330524 O\n0.957270 0.128855 0.876251 O\n0.042730 0.871146 0.123749 O\n0.971377 0.060799 0.667943 O\n0.028623 0.939201 0.332057 O\n0.086489 0.950583 0.768642 O\n0.913511 0.049417 0.231358 O\n0.730865 0.016712 0.762776 O\n0.269135 0.983288 0.237224 O\n0.851938 0.244253 0.779018 O\n0.148062 0.755747 0.220982 O\n0.396432 0.732832 0.599326 O\n0.603568 0.267168 0.400674 O\n0.569028 0.909153 0.623893 O\n0.430972 0.090847 0.376107 O\n0.382321 0.876644 0.713726 O\n0.617679 0.123356 0.286274 O\n0.237486 0.906244 0.603807 O\n0.762514 0.093756 0.396193 O\n0.788436 0.410506 0.623762 O\n0.211564 0.589494 0.376238 O\n0.114085 0.407204 0.606461 O\n0.885915 0.592796 0.393539 O\n0.005591 0.376298 0.714657 O\n0.994409 0.623702 0.285343 O\n0.948407 0.233767 0.599287 O\n0.051593 0.766233 0.400713 O\n0.134742 0.783054 0.909466 O\n0.865258 0.216946 0.090534 O\n0.963113 0.613203 0.846355 O\n0.036887 0.386797 0.153645 O\n0.925762 0.780600 0.805489 O\n0.074238 0.219400 0.194511 O\n0.203899 0.680910 0.787522 O\n0.796101 0.319090 0.212478 O\n0.328595 0.282310 0.909137 O\n0.671405 0.717690 0.090863 O\n0.478897 0.114165 0.845944 O\n0.521103 0.885835 0.154056 O\n0.497199 0.282227 0.805572 O\n0.502801 0.717773 0.194428 O\n0.214011 0.179517 0.786788 O\n0.785989 0.820483 0.213212 O\n",
"nsites": 176,
"nelements": 6,
"elements": [
"V",
"H",
"C",
"S",
"N",
"O"
],
"chemical_system": "C-H-N-O-S-V",
"density": 1.743376876878725,
"density_atomic": 0.10236342959402435,
"volume": 1719.3640414161575,
"volume_molar": 5.883097883574188,
"formula_full": "V4 H80 C8 S8 N24 O52",
"formula_reduced": "VH20C2S2N6O13",
"formula_anonymous": "AB2C2D6E13F20",
"energy": -1067.2179879,
"energy_per_atom": -6.063738567613637,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1016.0299879,
"band_gap": 3.0467,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0007504,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:44.299000Z",
"spacegroup": 2
},
{
"id": "mp-642313",
"created_at": "2022-09-04T14:40:37.239375Z",
"structure_string": "K24 Y24 B32 O96\n1.0\n17.671541 0.000000 0.000000\n0.000000 10.664474 0.000000\n0.000000 4.912787 13.145135\nK Y B O\n24 24 32 96\ndirect\n0.827559 0.918992 0.906171 K\n0.177492 0.909937 0.406785 K\n0.466718 0.700288 0.398965 K\n0.710865 0.393821 0.459831 K\n0.210865 0.606179 0.040169 K\n0.327559 0.081008 0.593829 K\n0.172441 0.081008 0.093829 K\n0.536901 0.706946 0.899563 K\n0.710973 0.606415 0.044737 K\n0.289027 0.393585 0.955263 K\n0.789135 0.393821 0.959831 K\n0.822508 0.090063 0.593215 K\n0.963099 0.706946 0.399563 K\n0.789027 0.606415 0.544737 K\n0.210973 0.393585 0.455263 K\n0.966718 0.299712 0.101035 K\n0.322508 0.909937 0.906785 K\n0.463099 0.293054 0.100437 K\n0.036901 0.293054 0.600437 K\n0.677492 0.090063 0.093215 K\n0.033282 0.700288 0.898965 K\n0.289135 0.606179 0.540169 K\n0.533282 0.299712 0.601035 K\n0.672441 0.918992 0.406171 K\n0.846672 0.708896 0.752384 Y\n0.855723 0.290242 0.750192 Y\n0.515232 0.832196 0.611410 Y\n0.346672 0.291104 0.747616 Y\n0.144277 0.709758 0.249808 Y\n0.620789 0.476608 0.760340 Y\n0.120789 0.523392 0.739660 Y\n0.155404 0.999185 0.745294 Y\n0.984768 0.832196 0.111410 Y\n0.153328 0.291104 0.247616 Y\n0.844596 0.000815 0.254706 Y\n0.879211 0.476608 0.260340 Y\n0.486294 0.842981 0.119824 Y\n0.015232 0.167804 0.888590 Y\n0.355723 0.709758 0.749808 Y\n0.013706 0.842981 0.619824 Y\n0.655404 0.000815 0.754706 Y\n0.653328 0.708896 0.252384 Y\n0.344596 0.999185 0.245294 Y\n0.986294 0.157019 0.380176 Y\n0.513706 0.157019 0.880176 Y\n0.484768 0.167804 0.388590 Y\n0.644277 0.290242 0.250192 Y\n0.379211 0.523392 0.239660 Y\n0.805599 0.769588 0.218957 B\n0.955511 0.501988 0.753292 B\n0.617974 0.622852 0.514404 B\n0.385825 0.616793 0.017514 B\n0.461070 0.999735 0.757639 B\n0.961070 0.000265 0.742361 B\n0.305599 0.230412 0.281043 B\n0.877554 0.881854 0.500799 B\n0.296300 0.765530 0.220205 B\n0.038930 0.999735 0.257639 B\n0.455511 0.498012 0.746708 B\n0.703700 0.234470 0.779795 B\n0.614175 0.383207 0.982486 B\n0.114175 0.616793 0.517514 B\n0.796300 0.234470 0.279795 B\n0.538930 0.000265 0.242361 B\n0.885825 0.383207 0.482486 B\n0.617192 0.131792 0.516549 B\n0.382808 0.868208 0.483451 B\n0.622446 0.881854 0.000799 B\n0.122446 0.118146 0.499201 B\n0.882808 0.131792 0.016549 B\n0.382026 0.377148 0.485596 B\n0.194401 0.230412 0.781043 B\n0.377554 0.118146 0.999201 B\n0.117974 0.377148 0.985596 B\n0.882026 0.622852 0.014404 B\n0.117192 0.868208 0.983451 B\n0.044489 0.498012 0.246708 B\n0.203700 0.765530 0.720205 B\n0.544489 0.501988 0.253292 B\n0.694401 0.769588 0.718957 B\n0.219199 0.350942 0.784003 O\n0.363189 0.653598 0.916061 O\n0.944533 0.045164 0.043273 O\n0.249241 0.140033 0.770498 O\n0.619476 0.809551 0.715996 O\n0.870469 0.502458 0.092934 O\n0.075040 0.275074 0.972115 O\n0.923579 0.988545 0.499185 O\n0.151069 0.355704 0.080312 O\n0.280801 0.350942 0.284003 O\n0.389837 0.233414 0.913411 O\n0.255302 0.860202 0.729118 O\n0.863630 0.505812 0.412922 O\n0.612663 0.225977 0.417689 O\n0.533153 0.993980 0.797351 O\n0.376874 0.500768 0.747012 O\n0.749241 0.859967 0.729502 O\n0.033153 0.006020 0.702649 O\n0.348931 0.355704 0.580312 O\n0.434090 0.897873 0.725925 O\n0.636811 0.346402 0.083939 O\n0.387337 0.774023 0.582311 O\n0.887337 0.225977 0.917689 O\n0.876874 0.499232 0.752988 O\n0.744698 0.139798 0.270882 O\n0.572426 0.296367 0.948475 O\n0.370469 0.497542 0.407066 O\n0.363630 0.494188 0.087078 O\n0.427574 0.703633 0.051525 O\n0.327854 0.866561 0.416268 O\n0.172146 0.866561 0.916268 O\n0.076421 0.011455 0.500815 O\n0.827854 0.133439 0.083732 O\n0.880524 0.809551 0.215996 O\n0.636370 0.505812 0.912922 O\n0.072426 0.703633 0.551525 O\n0.423579 0.011455 0.000815 O\n0.873231 0.213426 0.277893 O\n0.250759 0.140033 0.270498 O\n0.626769 0.213426 0.777893 O\n0.719199 0.649058 0.715997 O\n0.006781 0.382981 0.249136 O\n0.126769 0.786574 0.722107 O\n0.232546 0.647912 0.714347 O\n0.065910 0.897873 0.225925 O\n0.610163 0.766586 0.086589 O\n0.119476 0.190449 0.784004 O\n0.889837 0.766586 0.586589 O\n0.418910 0.110527 0.755891 O\n0.995563 0.388172 0.756113 O\n0.129531 0.497542 0.907066 O\n0.927574 0.296367 0.448475 O\n0.767454 0.352088 0.285653 O\n0.466847 0.006020 0.202649 O\n0.918910 0.889473 0.744109 O\n0.755302 0.139798 0.770882 O\n0.081090 0.110527 0.255891 O\n0.651069 0.644296 0.419688 O\n0.123126 0.500768 0.247012 O\n0.581090 0.889473 0.244109 O\n0.244698 0.860202 0.229118 O\n0.576421 0.988545 0.999185 O\n0.380524 0.190449 0.284004 O\n0.555467 0.045164 0.543273 O\n0.623126 0.499232 0.252988 O\n0.424960 0.275074 0.472115 O\n0.672503 0.883667 0.925759 O\n0.004437 0.611828 0.243887 O\n0.780801 0.649058 0.215997 O\n0.110163 0.233414 0.413411 O\n0.172503 0.116333 0.574241 O\n0.327497 0.116333 0.074241 O\n0.136370 0.494188 0.587078 O\n0.934090 0.102127 0.774075 O\n0.575040 0.724926 0.527885 O\n0.493219 0.382981 0.749136 O\n0.750759 0.859967 0.229502 O\n0.629531 0.502458 0.592934 O\n0.672146 0.133439 0.583732 O\n0.506781 0.617019 0.250864 O\n0.863189 0.346402 0.583939 O\n0.966847 0.993980 0.297351 O\n0.732546 0.352088 0.785653 O\n0.848931 0.644296 0.919688 O\n0.924960 0.724926 0.027885 O\n0.827497 0.883667 0.425759 O\n0.136811 0.653598 0.416061 O\n0.993219 0.617019 0.750864 O\n0.267454 0.647912 0.214347 O\n0.504437 0.388172 0.256113 O\n0.495563 0.611828 0.743887 O\n0.444533 0.954836 0.456727 O\n0.373231 0.786574 0.222107 O\n0.112663 0.774023 0.082311 O\n0.565910 0.102127 0.274075 O\n0.055467 0.954836 0.956727 O\n",
"nsites": 176,
"nelements": 4,
"elements": [
"K",
"Y",
"B",
"O"
],
"chemical_system": "B-K-O-Y",
"density": 3.320669556667301,
"density_atomic": 0.07104503863046682,
"volume": 2477.3017707182225,
"volume_molar": 8.476511345603626,
"formula_full": "K24 Y24 B32 O96",
"formula_reduced": "K3Y3(BO3)4",
"formula_anonymous": "A3B3C4D12",
"energy": -1426.1505675,
"energy_per_atom": -8.103128224431819,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1360.1985675,
"band_gap": 4.1596,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0113692,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.500000Z",
"spacegroup": 14
}
]
}