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=energy_uncorrected&page=14",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=energy_uncorrected&page=12",
"results": [
{
"id": "mp-1257168",
"created_at": "2022-09-04T14:44:56.039542Z",
"structure_string": "Si60 O120\n1.0\n12.084896 -0.000004 0.000422\n-6.042842 10.465575 -0.000383\n-0.000020 0.000021 29.960619\nSi O\n60 120\ndirect\n0.682957 0.374292 0.032640 Si\n0.611186 0.323246 0.365969 Si\n0.662277 0.302490 0.699306 Si\n0.287960 0.625744 0.532636 Si\n0.359769 0.676795 0.865978 Si\n0.308654 0.697506 0.199306 Si\n0.359737 0.697497 0.300696 Si\n0.308699 0.625731 0.967362 Si\n0.287939 0.676824 0.634025 Si\n0.611187 0.302508 0.800696 Si\n0.662245 0.374319 0.467356 Si\n0.682960 0.323213 0.134027 Si\n0.513735 0.413341 0.967868 Si\n0.572128 0.114950 0.301202 Si\n0.870518 0.471745 0.634534 Si\n0.457207 0.586698 0.467865 Si\n0.398795 0.885061 0.801205 Si\n0.100382 0.528283 0.134538 Si\n0.398800 0.528287 0.365466 Si\n0.100401 0.586673 0.032131 Si\n0.457206 0.885064 0.698800 Si\n0.572150 0.471749 0.865467 Si\n0.870522 0.413344 0.532127 Si\n0.513735 0.114935 0.198797 Si\n0.283122 0.395748 0.850384 Si\n0.589706 0.901931 0.183711 Si\n0.083558 0.702378 0.517042 Si\n0.687820 0.604286 0.350379 Si\n0.381228 0.098069 0.683715 Si\n0.887355 0.297634 0.017046 Si\n0.381209 0.297682 0.482950 Si\n0.887378 0.604262 0.149622 Si\n0.687833 0.098106 0.816291 Si\n0.589739 0.702372 0.982956 Si\n0.083514 0.395778 0.649618 Si\n0.283081 0.901902 0.316286 Si\n0.233998 0.335427 0.952225 Si\n0.650048 0.913137 0.285555 Si\n0.072342 0.751497 0.618895 Si\n0.736942 0.664620 0.452224 Si\n0.320882 0.086875 0.785560 Si\n0.898551 0.248530 0.118895 Si\n0.320881 0.248552 0.381107 Si\n0.898590 0.664596 0.047778 Si\n0.736953 0.086894 0.714438 Si\n0.650072 0.751491 0.881113 Si\n0.072327 0.335427 0.547772 Si\n0.233983 0.913100 0.214434 Si\n0.955489 0.120584 0.967075 Si\n0.864880 0.849459 0.300402 Si\n0.136069 0.030011 0.633745 Si\n0.015452 0.879448 0.467077 Si\n0.106063 0.150588 0.800401 Si\n0.834894 0.970039 0.133748 Si\n0.106036 0.970043 0.366257 Si\n0.834908 0.879430 0.032931 Si\n0.015466 0.150616 0.699588 Si\n0.864898 0.029989 0.866257 Si\n0.136049 0.120611 0.532931 Si\n0.955488 0.849442 0.199587 Si\n0.912879 0.000000 -0.000000 O\n0.985453 0.927434 0.333335 O\n0.058156 0.072704 0.666668 O\n0.058077 0.000024 0.500007 O\n0.985477 0.072616 0.833328 O\n0.912847 0.927400 0.166668 O\n0.324214 0.577752 0.333531 O\n0.407693 0.760984 0.666871 O\n0.224498 0.661270 0.000210 O\n0.646732 0.422272 0.833529 O\n0.563209 0.239015 0.166872 O\n0.746437 0.338771 0.500201 O\n0.563201 0.338752 0.999802 O\n0.746440 0.422240 0.666462 O\n0.646717 0.239045 0.333123 O\n0.407728 0.661277 0.499803 O\n0.224470 0.577760 0.166463 O\n0.324222 0.760983 0.833132 O\n0.109006 0.214263 0.973299 O\n0.771221 0.909317 0.306613 O\n0.076156 0.876480 0.639968 O\n0.861923 0.785782 0.473296 O\n0.199710 0.090719 0.806612 O\n0.894746 0.123556 0.139971 O\n0.199718 0.123561 0.360033 O\n0.894766 0.785772 0.026719 O\n0.861935 0.090705 0.693366 O\n0.771237 0.876473 0.860037 O\n0.076170 0.214263 0.526719 O\n0.109005 0.909293 0.193363 O\n0.918204 0.067294 0.916666 O\n0.918197 0.865452 0.249997 O\n0.120068 0.067317 0.583338 O\n0.052747 0.932761 0.416669 O\n0.052761 0.134621 0.749996 O\n0.850902 0.932747 0.083337 O\n0.885813 0.203550 0.978188 O\n0.781894 0.696813 0.311513 O\n0.288713 0.099640 0.644853 O\n0.085102 0.796466 0.478184 O\n0.189058 0.303234 0.811517 O\n0.682240 0.900353 0.144853 O\n0.188995 0.900361 0.355145 O\n0.682262 0.796437 0.021822 O\n0.085096 0.303263 0.688480 O\n0.781922 0.099654 0.855148 O\n0.288684 0.203608 0.521816 O\n0.885800 0.696785 0.188481 O\n0.632948 0.323546 0.083316 O\n0.661733 0.323771 0.416662 O\n0.661945 0.352504 0.750018 O\n0.337958 0.676493 0.583315 O\n0.309223 0.676277 0.916673 O\n0.308989 0.647495 0.250017 O\n0.358430 0.329058 0.968989 O\n0.656274 0.043803 0.302402 O\n0.941432 0.627052 0.635587 O\n0.612508 0.670983 0.468987 O\n0.314637 0.956202 0.802407 O\n0.029456 0.372978 0.135587 O\n0.314516 0.372981 0.364346 O\n0.029260 0.670829 0.030929 O\n0.612508 0.955978 0.697749 O\n0.656431 0.627053 0.864348 O\n0.941649 0.329173 0.530926 O\n0.358433 0.044008 0.197746 O\n0.755185 0.301173 0.013185 O\n0.684499 0.468670 0.346577 O\n0.516785 0.230453 0.679977 O\n0.215741 0.698861 0.513180 O\n0.286464 0.531372 0.846585 O\n0.454150 0.769534 0.179973 O\n0.286617 0.769732 0.320148 O\n0.454115 0.699038 0.986757 O\n0.215905 0.531335 0.653356 O\n0.684311 0.230284 0.820153 O\n0.516832 0.301020 0.486748 O\n0.754985 0.468704 0.153362 O\n0.777282 0.529102 0.031831 O\n0.456395 0.262904 0.365095 O\n0.722507 0.207942 0.698355 O\n0.193634 0.470928 0.531828 O\n0.514566 0.737144 0.865101 O\n0.248432 0.792049 0.198356 O\n0.514554 0.791830 0.301501 O\n0.248358 0.470941 0.968237 O\n0.193404 0.737061 0.634978 O\n0.456377 0.208178 0.801504 O\n0.722596 0.529108 0.468230 O\n0.777498 0.262974 0.134978 O\n0.222612 0.326227 0.897976 O\n0.659348 0.911231 0.231303 O\n0.074810 0.763007 0.564646 O\n0.748334 0.673817 0.397972 O\n0.311589 0.088771 0.731304 O\n0.896096 0.237011 0.064649 O\n0.311682 0.237157 0.435357 O\n0.896681 0.673890 0.102029 O\n0.748468 0.089361 0.768687 O\n0.659264 0.762880 0.935362 O\n0.074227 0.326135 0.602026 O\n0.222460 0.910641 0.268685 O\n0.564446 0.556984 0.987665 O\n0.428398 0.022158 0.320958 O\n0.963532 0.421224 0.654391 O\n0.406479 0.443056 0.487662 O\n0.542514 0.977863 0.820960 O\n0.007361 0.578807 0.154398 O\n0.542437 0.578997 0.345667 O\n0.007606 0.442952 0.012375 O\n0.406681 0.978086 0.678942 O\n0.428509 0.421032 0.845670 O\n0.963316 0.557067 0.512372 O\n0.564251 0.021909 0.178937 O\n0.564343 0.421141 0.916668 O\n0.564521 0.157717 0.249979 O\n0.827744 0.420955 0.583348 O\n0.406599 0.578898 0.416666 O\n0.406401 0.842289 0.749983 O\n0.143165 0.579077 0.083353 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.5798092167162228,
"density_atomic": 0.04750242649226945,
"volume": 3789.2801124442185,
"volume_molar": 12.677543453448727,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1503.2126388399995,
"energy_per_atom": -8.351181326888886,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.77263884,
"band_gap": 5.5917,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002077,
"is_theoretical": true,
"updated_at": "2021-11-28T01:36:42.895000Z",
"spacegroup": 178
},
{
"id": "mp-600109",
"created_at": "2022-09-04T14:42:43.061249Z",
"structure_string": "Si60 O120\n1.0\n10.069225 0.000000 0.000000\n0.000000 10.069225 0.000000\n0.000000 0.000000 34.484045\nSi O\n60 120\ndirect\n0.099317 0.701565 0.903227 Si\n0.798435 0.099317 0.403227 Si\n0.701565 0.400683 0.403227 Si\n0.599317 0.298435 0.596773 Si\n0.900683 0.201565 0.596773 Si\n0.400683 0.798435 0.903227 Si\n0.201565 0.599317 0.096773 Si\n0.298435 0.900683 0.096773 Si\n0.900683 0.298435 0.096773 Si\n0.201565 0.900683 0.596773 Si\n0.298435 0.599317 0.596773 Si\n0.400683 0.701565 0.403227 Si\n0.099317 0.798435 0.403227 Si\n0.599317 0.201565 0.096773 Si\n0.798435 0.400683 0.903227 Si\n0.701565 0.099317 0.903227 Si\n0.045867 0.045867 0.457241 Si\n0.454133 0.045867 0.957241 Si\n0.045867 0.454133 0.957241 Si\n0.545867 0.954133 0.042759 Si\n0.954133 0.545867 0.042759 Si\n0.454133 0.454133 0.457241 Si\n0.545867 0.545867 0.542759 Si\n0.954133 0.954133 0.542759 Si\n0.095115 0.095115 0.272183 Si\n0.404885 0.095115 0.772183 Si\n0.095115 0.404885 0.772183 Si\n0.595115 0.904885 0.227817 Si\n0.904885 0.595115 0.227817 Si\n0.404885 0.404885 0.272183 Si\n0.595115 0.595115 0.727817 Si\n0.904885 0.904885 0.727817 Si\n0.108626 0.108626 0.745886 Si\n0.391374 0.108626 0.245886 Si\n0.108626 0.391374 0.245886 Si\n0.608626 0.891374 0.754114 Si\n0.891374 0.608626 0.754114 Si\n0.391374 0.391374 0.745886 Si\n0.608626 0.608626 0.254114 Si\n0.891374 0.891374 0.254114 Si\n0.955134 0.955134 0.336498 Si\n0.544866 0.955134 0.836498 Si\n0.955134 0.544866 0.836498 Si\n0.455134 0.044866 0.163502 Si\n0.044866 0.455134 0.163502 Si\n0.544866 0.544866 0.336498 Si\n0.455134 0.455134 0.663502 Si\n0.044866 0.044866 0.663502 Si\n0.144080 0.144080 0.065183 Si\n0.355920 0.144080 0.565183 Si\n0.144080 0.355920 0.565183 Si\n0.644080 0.855920 0.434817 Si\n0.855920 0.644080 0.434817 Si\n0.355920 0.355920 0.065183 Si\n0.644080 0.644080 0.934817 Si\n0.855920 0.855920 0.934817 Si\n0.250000 0.250000 0.489790 Si\n0.250000 0.250000 0.989790 Si\n0.750000 0.750000 0.010210 Si\n0.750000 0.750000 0.510210 Si\n0.006017 0.819745 0.921067 O\n0.680255 0.006017 0.421067 O\n0.819745 0.493983 0.421067 O\n0.506017 0.180255 0.578933 O\n0.993983 0.319745 0.578933 O\n0.493983 0.680255 0.921067 O\n0.319745 0.506017 0.078933 O\n0.180255 0.993983 0.078933 O\n0.993983 0.180255 0.078933 O\n0.319745 0.993983 0.578933 O\n0.180255 0.506017 0.578933 O\n0.493983 0.819745 0.421067 O\n0.006017 0.680255 0.421067 O\n0.506017 0.319745 0.078933 O\n0.680255 0.493983 0.921067 O\n0.819745 0.006017 0.921067 O\n0.034930 0.652502 0.862437 O\n0.847498 0.034930 0.362437 O\n0.652502 0.465070 0.362437 O\n0.534930 0.347498 0.637563 O\n0.965070 0.152502 0.637563 O\n0.465070 0.847498 0.862437 O\n0.152502 0.534930 0.137563 O\n0.347498 0.965070 0.137563 O\n0.965070 0.347498 0.137563 O\n0.152502 0.965070 0.637563 O\n0.347498 0.534930 0.637563 O\n0.465070 0.652502 0.362437 O\n0.034930 0.847498 0.362437 O\n0.534930 0.152502 0.137563 O\n0.847498 0.465070 0.862437 O\n0.652502 0.034930 0.862437 O\n0.106240 0.579574 0.933866 O\n0.920426 0.106240 0.433866 O\n0.579574 0.393760 0.433866 O\n0.606240 0.420426 0.566134 O\n0.893760 0.079574 0.566134 O\n0.393760 0.920426 0.933866 O\n0.079574 0.606240 0.066134 O\n0.420426 0.893760 0.066134 O\n0.893760 0.420426 0.066134 O\n0.079574 0.893760 0.566134 O\n0.420426 0.606240 0.566134 O\n0.393760 0.579574 0.433866 O\n0.106240 0.920426 0.433866 O\n0.606240 0.079574 0.066134 O\n0.920426 0.393760 0.933866 O\n0.579574 0.106240 0.933866 O\n0.250000 0.750000 0.895319 O\n0.750000 0.250000 0.395319 O\n0.750000 0.250000 0.604681 O\n0.250000 0.750000 0.104681 O\n0.750000 0.250000 0.104681 O\n0.250000 0.750000 0.604681 O\n0.250000 0.750000 0.395319 O\n0.750000 0.250000 0.895319 O\n0.159086 0.159086 0.461843 O\n0.340914 0.159086 0.961843 O\n0.159086 0.340914 0.961843 O\n0.659086 0.840914 0.038157 O\n0.840914 0.659086 0.038157 O\n0.340914 0.340914 0.461843 O\n0.659086 0.659086 0.538157 O\n0.840914 0.840914 0.538157 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.003043 0.003043 0.243910 O\n0.496957 0.003043 0.743910 O\n0.003043 0.496957 0.743910 O\n0.503043 0.996957 0.256090 O\n0.996957 0.503043 0.256090 O\n0.496957 0.496957 0.243910 O\n0.503043 0.503043 0.756090 O\n0.996957 0.996957 0.756090 O\n0.063234 0.250355 0.264160 O\n0.249645 0.063234 0.764160 O\n0.250355 0.436766 0.764160 O\n0.563234 0.749645 0.235840 O\n0.936766 0.750355 0.235840 O\n0.436766 0.249645 0.264160 O\n0.750355 0.563234 0.735840 O\n0.749645 0.936766 0.735840 O\n0.936766 0.749645 0.735840 O\n0.750355 0.936766 0.235840 O\n0.749645 0.563234 0.235840 O\n0.436766 0.250355 0.764160 O\n0.063234 0.249645 0.764160 O\n0.563234 0.750355 0.735840 O\n0.249645 0.436766 0.264160 O\n0.250355 0.063234 0.264160 O\n0.060302 0.060302 0.317323 O\n0.439698 0.060302 0.817323 O\n0.060302 0.439698 0.817323 O\n0.560302 0.939698 0.182677 O\n0.939698 0.560302 0.182677 O\n0.439698 0.439698 0.317323 O\n0.560302 0.560302 0.682677 O\n0.939698 0.939698 0.682677 O\n0.121645 0.121645 0.698708 O\n0.378355 0.121645 0.198708 O\n0.121645 0.378355 0.198708 O\n0.621645 0.878355 0.801292 O\n0.878355 0.621645 0.801292 O\n0.378355 0.378355 0.698708 O\n0.621645 0.621645 0.301292 O\n0.878355 0.878355 0.301292 O\n0.156727 0.156727 0.017887 O\n0.343273 0.156727 0.517887 O\n0.156727 0.343273 0.517887 O\n0.656727 0.843273 0.482113 O\n0.843273 0.656727 0.482113 O\n0.343273 0.343273 0.017887 O\n0.656727 0.656727 0.982113 O\n0.843273 0.843273 0.982113 O\n0.250000 0.250000 0.084395 O\n0.250000 0.250000 0.584395 O\n0.750000 0.750000 0.415605 O\n0.750000 0.750000 0.915605 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7121864656288612,
"density_atomic": 0.05148280619203607,
"volume": 3496.3129113160967,
"volume_molar": 11.697382496083852,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1502.9287798,
"energy_per_atom": -8.349604332222222,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.4887798,
"band_gap": 5.5932,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.78e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:57.115000Z",
"spacegroup": 138
},
{
"id": "mp-1196789",
"created_at": "2022-09-04T14:48:11.087353Z",
"structure_string": "Pr32 Mo42 O112\n1.0\n0.114446 0.000000 -13.753163\n0.000000 -13.781439 0.000000\n-13.565554 0.000000 2.545591\nPr Mo O\n32 42 112\ndirect\n0.229176 0.620012 0.630590 Pr\n0.270824 0.120012 0.369410 Pr\n0.770824 0.379988 0.369410 Pr\n0.729176 0.879988 0.630590 Pr\n0.227843 0.802278 0.867360 Pr\n0.272157 0.302278 0.132640 Pr\n0.772157 0.197722 0.132640 Pr\n0.727843 0.697722 0.867360 Pr\n0.430901 0.812113 0.683925 Pr\n0.069099 0.312113 0.316075 Pr\n0.569099 0.187887 0.316075 Pr\n0.930901 0.687887 0.683925 Pr\n0.453436 0.612489 0.893771 Pr\n0.046564 0.112489 0.106229 Pr\n0.546564 0.387511 0.106229 Pr\n0.953436 0.887511 0.893771 Pr\n0.854974 0.664985 0.350845 Pr\n0.645026 0.164985 0.649155 Pr\n0.145026 0.335015 0.649155 Pr\n0.354974 0.835015 0.350845 Pr\n0.372422 0.586589 0.148859 Pr\n0.127578 0.086589 0.851141 Pr\n0.627578 0.413411 0.851141 Pr\n0.872422 0.913411 0.148859 Pr\n0.363357 0.330678 0.873027 Pr\n0.136643 0.830678 0.126973 Pr\n0.636643 0.669322 0.126973 Pr\n0.863357 0.169322 0.873027 Pr\n0.140318 0.627695 0.309029 Pr\n0.359682 0.127695 0.690971 Pr\n0.859682 0.372305 0.690971 Pr\n0.640318 0.872305 0.309029 Pr\n0.270671 0.419662 0.473206 Mo\n0.229329 0.919662 0.526794 Mo\n0.729329 0.580338 0.526794 Mo\n0.770671 0.080338 0.473206 Mo\n0.426494 0.276374 0.519624 Mo\n0.073506 0.776374 0.480376 Mo\n0.573506 0.723626 0.480376 Mo\n0.926494 0.223626 0.519624 Mo\n0.430730 0.439343 0.652520 Mo\n0.069270 0.939343 0.347480 Mo\n0.569270 0.560657 0.347480 Mo\n0.930730 0.060657 0.652520 Mo\n0.415645 0.402397 0.348037 Mo\n0.084355 0.902397 0.651963 Mo\n0.584355 0.597603 0.651963 Mo\n0.915645 0.097603 0.348037 Mo\n0.416151 0.573089 0.478837 Mo\n0.083849 0.073089 0.521163 Mo\n0.583849 0.426911 0.521163 Mo\n0.916151 0.926911 0.478837 Mo\n0.227658 0.496808 0.954790 Mo\n0.272342 0.996808 0.045210 Mo\n0.772342 0.503192 0.045210 Mo\n0.727658 0.003192 0.954790 Mo\n0.078471 0.509489 0.791316 Mo\n0.421529 0.009489 0.208684 Mo\n0.921529 0.490511 0.208684 Mo\n0.578471 0.990511 0.791316 Mo\n0.065412 0.346003 0.925619 Mo\n0.434588 0.846003 0.074381 Mo\n0.934588 0.653997 0.074381 Mo\n0.565412 0.153997 0.925619 Mo\n0.081870 0.644820 0.952078 Mo\n0.418130 0.144820 0.047922 Mo\n0.918130 0.355180 0.047922 Mo\n0.581870 0.855180 0.952078 Mo\n0.920584 0.510619 0.909052 Mo\n0.579416 0.010619 0.090948 Mo\n0.079416 0.489381 0.090948 Mo\n0.420584 0.989381 0.909052 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 -0.000000 0.500000 Mo\n0.268298 0.397836 0.329220 O\n0.231702 0.897836 0.670780 O\n0.731702 0.602164 0.670780 O\n0.768298 0.102164 0.329220 O\n0.276890 0.440268 0.620534 O\n0.223110 0.940268 0.379466 O\n0.723110 0.559732 0.379466 O\n0.776890 0.059732 0.620534 O\n0.260801 0.568421 0.459311 O\n0.239199 0.068421 0.540689 O\n0.739199 0.431579 0.540689 O\n0.760801 0.931579 0.459311 O\n0.274491 0.268452 0.484969 O\n0.225509 0.768452 0.515031 O\n0.725509 0.731548 0.515031 O\n0.774491 0.231548 0.484969 O\n0.112403 0.414098 0.462220 O\n0.387597 0.914098 0.537780 O\n0.887597 0.585902 0.537780 O\n0.612403 0.085902 0.462220 O\n0.417548 0.253410 0.369130 O\n0.082452 0.753410 0.630870 O\n0.582452 0.746590 0.630870 O\n0.917548 0.246590 0.369130 O\n0.429127 0.286333 0.665083 O\n0.070873 0.786333 0.334917 O\n0.570873 0.713667 0.334917 O\n0.929127 0.213667 0.665083 O\n0.573620 0.278372 0.529982 O\n0.926380 0.778372 0.470018 O\n0.426380 0.721628 0.470018 O\n0.073620 0.221628 0.529982 O\n0.441174 0.124266 0.547716 O\n0.058826 0.624266 0.452284 O\n0.558826 0.875734 0.452284 O\n0.941174 0.375734 0.547716 O\n0.426100 0.597431 0.634070 O\n0.073900 0.097431 0.365930 O\n0.573900 0.402569 0.365930 O\n0.926100 0.902569 0.634070 O\n0.591316 0.446633 0.675159 O\n0.908684 0.946633 0.324841 O\n0.408684 0.553367 0.324841 O\n0.091316 0.053367 0.675159 O\n0.454328 0.452931 0.804647 O\n0.045672 0.952931 0.195353 O\n0.545672 0.547069 0.195353 O\n0.954328 0.047069 0.804647 O\n0.415361 0.393486 0.203398 O\n0.084639 0.893486 0.796602 O\n0.584639 0.606514 0.796602 O\n0.915361 0.106514 0.203398 O\n0.237027 0.641499 0.971851 O\n0.262973 0.141499 0.028149 O\n0.762973 0.358501 0.028149 O\n0.737027 0.858501 0.971851 O\n0.218211 0.345204 0.955345 O\n0.281789 0.845204 0.044655 O\n0.781789 0.654796 0.044655 O\n0.718211 0.154796 0.955345 O\n0.232314 0.478573 0.105713 O\n0.267686 0.978573 0.894287 O\n0.767686 0.521427 0.894287 O\n0.732314 0.021427 0.105713 O\n0.236245 0.485653 0.813894 O\n0.263755 0.985653 0.186106 O\n0.763755 0.514347 0.186106 O\n0.736245 0.014347 0.813894 O\n0.386634 0.495268 0.992703 O\n0.113366 0.995268 0.007297 O\n0.613366 0.504732 0.007297 O\n0.886634 0.004732 0.992703 O\n0.083550 0.661967 0.805555 O\n0.416450 0.161967 0.194445 O\n0.916450 0.338033 0.194445 O\n0.583550 0.838033 0.805555 O\n0.052572 0.359080 0.774706 O\n0.447428 0.859080 0.225294 O\n0.947428 0.640920 0.225294 O\n0.552572 0.140920 0.774706 O\n0.921225 0.527061 0.756313 O\n0.578775 0.027061 0.243687 O\n0.078775 0.472939 0.243687 O\n0.421225 0.972939 0.756313 O\n0.089695 0.517725 0.641101 O\n0.410305 0.017725 0.358899 O\n0.910305 0.482275 0.358899 O\n0.589695 0.982275 0.641101 O\n0.076495 0.334388 0.082082 O\n0.423505 0.834388 0.917918 O\n0.923505 0.665612 0.917918 O\n0.576495 0.165612 0.082082 O\n0.906119 0.352693 0.889512 O\n0.593881 0.852693 0.110488 O\n0.093881 0.647307 0.110488 O\n0.406119 0.147307 0.889512 O\n0.046673 0.196995 0.930913 O\n0.453327 0.696995 0.069087 O\n0.953327 0.803005 0.069087 O\n0.546673 0.303005 0.930913 O\n0.095653 0.791049 0.959403 O\n0.404347 0.291049 0.040597 O\n0.904347 0.208951 0.040597 O\n0.595653 0.708951 0.959403 O\n0.747838 0.269769 0.750550 O\n0.752162 0.769769 0.249450 O\n0.252162 0.730231 0.249450 O\n0.247838 0.230231 0.750550 O\n0.826805 0.792174 0.761286 O\n0.673195 0.292174 0.238714 O\n0.173195 0.207826 0.238714 O\n0.326805 0.707826 0.761286 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Pr",
"Mo",
"O"
],
"chemical_system": "Mo-O-Pr",
"density": 6.682095175646507,
"density_atomic": 0.07245309538278498,
"volume": 2567.178103534746,
"volume_molar": 8.311778438428007,
"formula_full": "Pr32 Mo42 O112",
"formula_reduced": "Pr16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.79083585,
"energy_per_atom": -8.773069009946235,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.36283585,
"band_gap": 0.8094000000000001,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 19.9999995,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.673000Z",
"spacegroup": 14
},
{
"id": "mp-1202578",
"created_at": "2022-09-04T14:47:21.793521Z",
"structure_string": "Nd32 Mo42 O112\n1.0\n0.100928 0.000000 -13.595450\n0.000000 -13.780607 0.000000\n-13.546198 0.000000 2.574508\nNd Mo O\n32 42 112\ndirect\n0.228658 0.621688 0.626821 Nd\n0.271342 0.121688 0.373179 Nd\n0.771342 0.378312 0.373179 Nd\n0.728658 0.878312 0.626821 Nd\n0.226873 0.802489 0.865910 Nd\n0.273127 0.302489 0.134090 Nd\n0.773127 0.197511 0.134090 Nd\n0.726873 0.697511 0.865910 Nd\n0.428792 0.811133 0.684691 Nd\n0.071208 0.311133 0.315309 Nd\n0.571208 0.188867 0.315309 Nd\n0.928792 0.688867 0.684691 Nd\n0.455214 0.611405 0.895737 Nd\n0.044786 0.111405 0.104263 Nd\n0.544786 0.388595 0.104263 Nd\n0.955214 0.888595 0.895737 Nd\n0.855813 0.663140 0.350128 Nd\n0.644187 0.163140 0.649872 Nd\n0.144187 0.336860 0.649872 Nd\n0.355813 0.836860 0.350128 Nd\n0.374593 0.586252 0.149913 Nd\n0.125407 0.086252 0.850087 Nd\n0.625407 0.413748 0.850087 Nd\n0.874593 0.913748 0.149913 Nd\n0.362857 0.330811 0.873810 Nd\n0.137143 0.830811 0.126190 Nd\n0.637143 0.669189 0.126190 Nd\n0.862857 0.169189 0.873810 Nd\n0.138868 0.629571 0.306718 Nd\n0.361132 0.129571 0.693282 Nd\n0.861132 0.370429 0.693282 Nd\n0.638868 0.870429 0.306718 Nd\n0.269342 0.418420 0.472406 Mo\n0.230658 0.918420 0.527594 Mo\n0.730658 0.581580 0.527594 Mo\n0.769342 0.081580 0.472406 Mo\n0.072026 0.776227 0.476727 Mo\n0.427974 0.276227 0.523273 Mo\n0.927974 0.223773 0.523273 Mo\n0.572026 0.723773 0.476727 Mo\n0.429820 0.440870 0.653094 Mo\n0.070180 0.940870 0.346906 Mo\n0.570180 0.559130 0.346906 Mo\n0.929820 0.059130 0.653094 Mo\n0.583041 0.600725 0.650378 Mo\n0.916959 0.100725 0.349622 Mo\n0.416959 0.399275 0.349622 Mo\n0.083041 0.899275 0.650378 Mo\n0.585145 0.428224 0.523902 Mo\n0.914855 0.928224 0.476098 Mo\n0.414855 0.571776 0.476098 Mo\n0.085145 0.071776 0.523902 Mo\n0.227698 0.496147 0.959349 Mo\n0.272302 0.996147 0.040651 Mo\n0.772302 0.503853 0.040651 Mo\n0.727698 0.003853 0.959349 Mo\n0.081895 0.512020 0.793884 Mo\n0.418105 0.012020 0.206116 Mo\n0.918105 0.487980 0.206116 Mo\n0.581895 0.987980 0.793884 Mo\n0.935193 0.654811 0.074700 Mo\n0.564807 0.154811 0.925300 Mo\n0.064807 0.345189 0.925300 Mo\n0.435193 0.845189 0.074700 Mo\n0.081832 0.643431 0.951428 Mo\n0.418168 0.143431 0.048572 Mo\n0.918168 0.356569 0.048572 Mo\n0.581832 0.856569 0.951428 Mo\n0.079650 0.489544 0.092525 Mo\n0.420350 0.989544 0.907475 Mo\n0.920350 0.510456 0.907475 Mo\n0.579650 0.010456 0.092525 Mo\n0.000000 0.500000 0.500000 Mo\n0.500000 0.000000 0.500000 Mo\n0.732489 0.606720 0.671498 O\n0.767511 0.106720 0.328502 O\n0.267511 0.393280 0.328502 O\n0.232489 0.893280 0.671498 O\n0.274909 0.441606 0.619281 O\n0.225091 0.941606 0.380719 O\n0.725091 0.558394 0.380719 O\n0.774909 0.058394 0.619281 O\n0.242140 0.066750 0.544552 O\n0.257860 0.566750 0.455448 O\n0.757860 0.933250 0.455448 O\n0.742140 0.433250 0.544552 O\n0.225911 0.766979 0.514818 O\n0.274089 0.266979 0.485182 O\n0.774089 0.233021 0.485182 O\n0.725911 0.733021 0.514818 O\n0.889007 0.590512 0.537637 O\n0.610993 0.090512 0.462363 O\n0.110993 0.409488 0.462363 O\n0.389007 0.909488 0.537637 O\n0.079151 0.750775 0.626762 O\n0.420849 0.250775 0.373238 O\n0.920849 0.249225 0.373238 O\n0.579151 0.749225 0.626762 O\n0.928649 0.212068 0.668821 O\n0.571351 0.712068 0.331179 O\n0.071351 0.787932 0.331179 O\n0.428649 0.287932 0.668821 O\n0.076410 0.219298 0.536978 O\n0.423590 0.719298 0.463022 O\n0.923590 0.780702 0.463022 O\n0.576410 0.280702 0.536978 O\n0.943360 0.373814 0.553399 O\n0.556640 0.873814 0.446601 O\n0.056640 0.626186 0.446601 O\n0.443360 0.126186 0.553399 O\n0.923102 0.901180 0.630559 O\n0.576898 0.401180 0.369441 O\n0.076898 0.098820 0.369441 O\n0.423102 0.598820 0.630559 O\n0.092344 0.049655 0.677435 O\n0.407656 0.549655 0.322565 O\n0.907656 0.950345 0.322565 O\n0.592344 0.450345 0.677435 O\n0.953095 0.044597 0.805958 O\n0.546905 0.544597 0.194042 O\n0.046905 0.955403 0.194042 O\n0.453095 0.455403 0.805958 O\n0.079959 0.885797 0.793709 O\n0.420041 0.385797 0.206291 O\n0.920041 0.114203 0.206291 O\n0.579959 0.614203 0.793709 O\n0.235929 0.641931 0.970382 O\n0.264071 0.141931 0.029618 O\n0.764071 0.358069 0.029618 O\n0.735929 0.858069 0.970382 O\n0.219186 0.346704 0.958095 O\n0.280814 0.846704 0.041905 O\n0.780814 0.653296 0.041905 O\n0.719186 0.153296 0.958095 O\n0.264443 0.978611 0.888833 O\n0.235557 0.478611 0.111167 O\n0.735557 0.021389 0.111167 O\n0.764443 0.521389 0.888833 O\n0.231136 0.481993 0.813136 O\n0.268864 0.981993 0.186864 O\n0.768864 0.518007 0.186864 O\n0.731136 0.018007 0.813136 O\n0.888457 0.006243 0.996637 O\n0.611543 0.506243 0.003363 O\n0.111543 0.993757 0.003363 O\n0.388457 0.493757 0.996637 O\n0.081963 0.660736 0.803059 O\n0.418037 0.160736 0.196941 O\n0.918037 0.339264 0.196941 O\n0.581963 0.839264 0.803059 O\n0.049430 0.364754 0.771824 O\n0.450570 0.864754 0.228176 O\n0.950570 0.635246 0.228176 O\n0.549430 0.135246 0.771824 O\n0.924368 0.527667 0.755123 O\n0.575632 0.027667 0.244877 O\n0.075632 0.472333 0.244877 O\n0.424368 0.972333 0.755123 O\n0.090389 0.518216 0.637785 O\n0.409611 0.018216 0.362215 O\n0.909611 0.481784 0.362215 O\n0.590389 0.981784 0.637785 O\n0.924015 0.665912 0.916233 O\n0.575985 0.165912 0.083767 O\n0.075985 0.334088 0.083767 O\n0.424015 0.834088 0.916233 O\n0.904030 0.353494 0.889838 O\n0.595970 0.853494 0.110162 O\n0.095970 0.646506 0.110162 O\n0.404030 0.146506 0.889838 O\n0.044339 0.196070 0.927721 O\n0.455661 0.696070 0.072279 O\n0.955661 0.803930 0.072279 O\n0.544339 0.303930 0.927721 O\n0.094909 0.790378 0.958594 O\n0.405091 0.290378 0.041406 O\n0.905091 0.209622 0.041406 O\n0.594909 0.709622 0.958594 O\n0.747618 0.267094 0.751914 O\n0.752382 0.767094 0.248086 O\n0.252382 0.732906 0.248086 O\n0.247618 0.232906 0.751914 O\n0.824770 0.793229 0.760855 O\n0.675230 0.293229 0.239145 O\n0.175230 0.206771 0.239145 O\n0.324770 0.706771 0.760855 O\n",
"nsites": 186,
"nelements": 3,
"elements": [
"Nd",
"Mo",
"O"
],
"chemical_system": "Mo-Nd-O",
"density": 6.838567352032538,
"density_atomic": 0.07339166954082448,
"volume": 2534.347578733532,
"volume_molar": 8.205482717149737,
"formula_full": "Nd32 Mo42 O112",
"formula_reduced": "Nd16(Mo3O8)7",
"formula_anonymous": "A16B21C56",
"energy": -1631.6214539200002,
"energy_per_atom": -8.772158354408603,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1420.19345392,
"band_gap": 1.0632,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 20.0000002,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:02.883000Z",
"spacegroup": 14
},
{
"id": "mp-1196563",
"created_at": "2022-09-04T14:48:12.384626Z",
"structure_string": "Gd20 B40 O90\n1.0\n-0.000000 -4.459292 -0.000000\n-12.578333 2.229646 2.188623\n-0.003736 -0.000000 -25.047784\nGd B O\n20 40 90\ndirect\n0.137636 0.871035 0.428210 Gd\n0.266601 0.128965 0.071790 Gd\n0.862364 0.128965 0.571790 Gd\n0.733399 0.871035 0.928210 Gd\n0.990142 0.568876 0.370227 Gd\n0.421266 0.431124 0.129773 Gd\n0.009858 0.431124 0.629773 Gd\n0.578734 0.568876 0.870227 Gd\n0.659095 0.975588 0.321495 Gd\n0.683507 0.024412 0.178505 Gd\n0.340905 0.024412 0.678505 Gd\n0.316493 0.975588 0.821495 Gd\n0.816931 0.281921 0.292334 Gd\n0.535011 0.718079 0.207666 Gd\n0.183069 0.718079 0.707666 Gd\n0.464989 0.281921 0.792334 Gd\n0.075679 0.691345 0.539052 Gd\n0.384334 0.308655 0.960948 Gd\n0.924321 0.308655 0.460948 Gd\n0.615666 0.691345 0.039052 Gd\n0.480920 0.515979 0.461304 B\n0.964942 0.484021 0.038696 B\n0.519080 0.484021 0.538696 B\n0.035058 0.515979 0.961304 B\n0.918687 0.497397 0.218299 B\n0.421291 0.502603 0.281701 B\n0.081313 0.502603 0.781701 B\n0.578709 0.497397 0.718299 B\n0.373831 0.145679 0.469602 B\n0.228152 0.854321 0.030398 B\n0.626169 0.854321 0.530398 B\n0.771848 0.145679 0.969602 B\n0.574044 0.705500 0.441380 B\n0.868545 0.294500 0.058620 B\n0.425956 0.294500 0.558620 B\n0.131455 0.705500 0.941380 B\n0.074850 0.801953 0.307763 B\n0.272897 0.198047 0.192237 B\n0.925150 0.198047 0.692237 B\n0.727103 0.801953 0.807763 B\n0.838171 0.291226 0.162876 B\n0.546944 0.708774 0.337124 B\n0.161829 0.708774 0.837124 B\n0.453056 0.291226 0.662876 B\n0.229581 0.104201 0.275278 B\n0.125380 0.895799 0.224722 B\n0.770419 0.895799 0.724722 B\n0.874620 0.104201 0.775278 B\n0.353664 0.390731 0.366556 B\n0.962933 0.609269 0.133444 B\n0.646336 0.609269 0.633444 B\n0.037067 0.390731 0.866556 B\n0.844840 0.060237 0.434577 B\n0.784603 0.939763 0.065423 B\n0.155160 0.939763 0.565423 B\n0.215397 0.060237 0.934577 B\n0.222981 0.183220 0.376546 B\n0.039761 0.816780 0.123454 B\n0.777019 0.816780 0.623454 B\n0.960239 0.183220 0.876546 B\n0.253479 0.457684 0.418517 O\n0.795796 0.542316 0.081483 O\n0.746521 0.542316 0.581483 O\n0.204204 0.457684 0.918517 O\n0.685398 0.602541 0.444772 O\n0.082857 0.397459 0.055228 O\n0.314602 0.397459 0.555228 O\n0.917143 0.602541 0.944772 O\n0.338904 0.552957 0.513931 O\n0.785948 0.447043 0.986069 O\n0.661096 0.447043 0.486069 O\n0.214052 0.552957 0.013931 O\n0.317070 0.874842 0.521232 O\n0.442228 0.125158 0.978768 O\n0.682930 0.125158 0.478768 O\n0.557772 0.874842 0.021232 O\n0.385830 0.192140 0.246634 O\n0.193690 0.807860 0.253366 O\n0.614170 0.807860 0.753366 O\n0.806310 0.192140 0.746634 O\n0.318384 -0.000000 0.250000 O\n0.681616 -0.000000 0.750000 O\n0.081392 0.875909 0.610802 O\n0.205483 0.124091 0.889198 O\n0.918608 0.124091 0.389198 O\n0.794517 0.875909 0.110802 O\n0.669133 0.957524 0.414724 O\n0.711609 0.042476 0.085276 O\n0.330867 0.042476 0.585276 O\n0.288391 0.957524 0.914724 O\n0.972784 0.238067 0.200819 O\n0.734716 0.761933 0.299181 O\n0.027216 0.761933 0.799181 O\n0.265284 0.238067 0.700819 O\n0.957111 0.259440 0.109024 O\n0.697671 0.740560 0.390976 O\n0.042889 0.740560 0.890976 O\n0.302329 0.259440 0.609024 O\n0.144968 0.050384 0.456930 O\n0.094585 0.949616 0.043070 O\n0.855032 0.949616 0.543070 O\n0.905415 0.050384 0.956930 O\n0.377335 0.130095 0.331115 O\n0.247240 0.869905 0.168885 O\n0.622665 0.869905 0.668885 O\n0.752760 0.130095 0.831115 O\n0.745181 0.786761 0.484119 O\n0.958420 0.213239 0.015881 O\n0.254819 0.213239 0.515881 O\n0.041580 0.786761 0.984119 O\n0.252109 0.694755 0.444542 O\n0.557353 0.305245 0.055458 O\n0.747891 0.305245 0.555458 O\n0.442647 0.694755 0.944542 O\n0.593564 0.784219 0.572787 O\n0.809344 0.215781 0.927213 O\n0.406436 0.215781 0.427213 O\n0.190656 0.784219 0.072787 O\n0.129160 0.906855 0.340308 O\n0.222306 0.093145 0.159692 O\n0.870840 0.093145 0.659692 O\n0.777694 0.906855 0.840308 O\n0.942791 0.408530 0.172753 O\n0.534261 0.591470 0.327247 O\n0.057209 0.591470 0.827247 O\n0.465739 0.408530 0.672753 O\n0.668593 0.394636 0.366478 O\n0.273957 0.605364 0.133522 O\n0.331407 0.605364 0.633522 O\n0.726043 0.394636 0.866478 O\n0.910592 0.103416 0.273778 O\n0.807176 0.896584 0.226222 O\n0.089408 0.896584 0.726222 O\n0.192824 0.103416 0.773778 O\n0.808875 0.574893 0.186509 O\n0.233982 0.425107 0.313491 O\n0.191125 0.425107 0.813491 O\n0.766018 0.574893 0.686509 O\n0.228898 0.540953 0.243277 O\n0.687945 0.459047 0.256723 O\n0.771102 0.459047 0.756723 O\n0.312055 0.540953 0.743277 O\n0.497067 0.272580 0.164792 O\n0.224487 0.727420 0.335208 O\n0.502933 0.727420 0.835208 O\n0.775513 0.272580 0.664792 O\n0.148971 0.285341 0.364051 O\n0.863630 0.714659 0.135949 O\n0.851029 0.714659 0.635949 O\n0.136370 0.285341 0.864051 O\n",
"nsites": 150,
"nelements": 3,
"elements": [
"Gd",
"B",
"O"
],
"chemical_system": "B-Gd-O",
"density": 5.93003192014094,
"density_atomic": 0.10676322375851571,
"volume": 1404.978181806126,
"volume_molar": 5.640650917043575,
"formula_full": "Gd20 B40 O90",
"formula_reduced": "Gd2B4O9",
"formula_anonymous": "A2B4C9",
"energy": -1481.16276771,
"energy_per_atom": -9.8744184514,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1419.33276771,
"band_gap": 2.3766,
"is_gap_direct": true,
"is_magnetic": true,
"total_magnetization": 140.0003333,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:28.213000Z",
"spacegroup": 15
},
{
"id": "mp-1202468",
"created_at": "2022-09-04T14:42:23.678909Z",
"structure_string": "U4 P8 H144 C48 Br8 N24 O16\n1.0\n10.825770 0.000000 0.000000\n0.000000 10.825770 0.000000\n0.000000 -0.000000 24.987677\nU P H C Br N O\n4 8 144 48 8 24 16\ndirect\n0.523846 0.476154 0.750000 U\n0.476154 0.523846 0.250000 U\n0.976154 0.976154 0.500000 U\n0.023846 0.023846 -0.000000 U\n0.282883 0.215739 0.762747 P\n0.717117 0.784261 0.262747 P\n0.715739 0.217117 0.512747 P\n0.284261 0.782883 0.012747 P\n0.784261 0.717117 0.737253 P\n0.215739 0.282883 0.237253 P\n0.217117 0.715739 0.487253 P\n0.782883 0.284261 0.987253 P\n0.239074 0.359679 0.675175 H\n0.760926 0.640321 0.175175 H\n0.859679 0.260926 0.425175 H\n0.140321 0.739074 0.925175 H\n0.640321 0.760926 0.824825 H\n0.359679 0.239074 0.324825 H\n0.260926 0.859679 0.574825 H\n0.739074 0.140321 0.074825 H\n0.091107 0.287519 0.667641 H\n0.908893 0.712481 0.167641 H\n0.787519 0.408893 0.417641 H\n0.212481 0.591107 0.917641 H\n0.712481 0.908893 0.832359 H\n0.287519 0.091107 0.332359 H\n0.408893 0.787519 0.582359 H\n0.591107 0.212481 0.082359 H\n0.215521 0.244827 0.624779 H\n0.784479 0.755173 0.124779 H\n0.744827 0.284479 0.374779 H\n0.255173 0.715521 0.874779 H\n0.755173 0.784479 0.875221 H\n0.244827 0.215521 0.375221 H\n0.284479 0.744827 0.625221 H\n0.715521 0.255173 0.125221 H\n0.222819 0.983319 0.716733 H\n0.777181 0.016681 0.216733 H\n0.483319 0.277181 0.466733 H\n0.516681 0.722819 0.966733 H\n0.016681 0.777181 0.783267 H\n0.983319 0.222819 0.283267 H\n0.277181 0.483319 0.533267 H\n0.722819 0.516681 0.033267 H\n0.236957 0.029246 0.648299 H\n0.763043 0.970754 0.148299 H\n0.529246 0.263043 0.398299 H\n0.470754 0.736957 0.898299 H\n0.970754 0.763043 0.851701 H\n0.029246 0.236957 0.351701 H\n0.263043 0.529246 0.601701 H\n0.736957 0.470754 0.101701 H\n0.093056 0.045433 0.681403 H\n0.906944 0.954567 0.181403 H\n0.545433 0.406944 0.431403 H\n0.454567 0.593056 0.931403 H\n0.954567 0.906944 0.818597 H\n0.045433 0.093056 0.318597 H\n0.406944 0.545433 0.568597 H\n0.593056 0.454567 0.068597 H\n0.282941 0.385515 0.844114 H\n0.717059 0.614485 0.344114 H\n0.885515 0.217059 0.594114 H\n0.114485 0.782941 0.094114 H\n0.614485 0.717059 0.655886 H\n0.385515 0.282941 0.155886 H\n0.217059 0.885515 0.405886 H\n0.782941 0.114485 0.905886 H\n0.178009 0.299004 0.884942 H\n0.821991 0.700996 0.384942 H\n0.799004 0.321991 0.634942 H\n0.200996 0.678009 0.134942 H\n0.700996 0.821991 0.615058 H\n0.299004 0.178009 0.115058 H\n0.321991 0.799004 0.365058 H\n0.678009 0.200996 0.865058 H\n0.122838 0.422847 0.843654 H\n0.877162 0.577153 0.343654 H\n0.922847 0.377162 0.593654 H\n0.077153 0.622838 0.093654 H\n0.577153 0.877162 0.656346 H\n0.422847 0.122838 0.156346 H\n0.377162 0.922847 0.406346 H\n0.622838 0.077153 0.906346 H\n0.036688 0.141909 0.766943 H\n0.963312 0.858091 0.266943 H\n0.641909 0.463312 0.516943 H\n0.358091 0.536688 0.016943 H\n0.858091 0.963312 0.733057 H\n0.141909 0.036688 0.233057 H\n0.463312 0.641909 0.483057 H\n0.536688 0.358091 0.983057 H\n0.975720 0.279618 0.795102 H\n0.024280 0.720382 0.295102 H\n0.779618 0.524280 0.545102 H\n0.220382 0.475720 0.045102 H\n0.720382 0.024280 0.704898 H\n0.279618 0.975720 0.204898 H\n0.524280 0.779618 0.454898 H\n0.475720 0.220382 0.954898 H\n0.026404 0.157435 0.837938 H\n0.973596 0.842565 0.337938 H\n0.657435 0.473596 0.587938 H\n0.342565 0.526404 0.087938 H\n0.842565 0.973596 0.662062 H\n0.157435 0.026404 0.162062 H\n0.473596 0.657435 0.412062 H\n0.526404 0.342565 0.912062 H\n0.472814 0.080801 0.724481 H\n0.527186 0.919199 0.224481 H\n0.580801 0.027186 0.474481 H\n0.419199 0.972814 0.974481 H\n0.919199 0.527186 0.775519 H\n0.080801 0.472814 0.275519 H\n0.027186 0.580801 0.525519 H\n0.972814 0.419199 0.025519 H\n0.449126 0.938650 0.759611 H\n0.550874 0.061350 0.259611 H\n0.438650 0.050874 0.509611 H\n0.561350 0.949126 0.009611 H\n0.061350 0.550874 0.740389 H\n0.938650 0.449126 0.240389 H\n0.050874 0.438650 0.490389 H\n0.949126 0.561350 0.990389 H\n0.537622 0.061698 0.789189 H\n0.462378 0.938302 0.289189 H\n0.561698 0.962378 0.539189 H\n0.438302 0.037622 0.039189 H\n0.938302 0.462378 0.710811 H\n0.061698 0.537622 0.210811 H\n0.962378 0.561698 0.460811 H\n0.037622 0.438302 0.960811 H\n0.220932 0.066725 0.853285 H\n0.779068 0.933275 0.353285 H\n0.566725 0.279068 0.603285 H\n0.433275 0.720932 0.103285 H\n0.933275 0.779068 0.646715 H\n0.066725 0.220932 0.146715 H\n0.279068 0.566725 0.396715 H\n0.720932 0.433275 0.896715 H\n0.380225 0.050014 0.869442 H\n0.619775 0.949986 0.369442 H\n0.550014 0.119775 0.619442 H\n0.449986 0.880225 0.119442 H\n0.949986 0.619775 0.630558 H\n0.050014 0.380225 0.130558 H\n0.119775 0.550014 0.380558 H\n0.880225 0.449986 0.880558 H\n0.301899 0.931798 0.832790 H\n0.698101 0.068202 0.332790 H\n0.431798 0.198101 0.582790 H\n0.568202 0.801899 0.082790 H\n0.068202 0.698101 0.667210 H\n0.931798 0.301899 0.167210 H\n0.198101 0.431798 0.417210 H\n0.801899 0.568202 0.917210 H\n0.191977 0.272759 0.665871 C\n0.808023 0.727241 0.165871 C\n0.772759 0.308023 0.415871 C\n0.227241 0.691977 0.915871 C\n0.727241 0.808023 0.834129 C\n0.272759 0.191977 0.334129 C\n0.308023 0.772759 0.584129 C\n0.691977 0.227241 0.084129 C\n0.194010 0.051809 0.687019 C\n0.805990 0.948191 0.187019 C\n0.551809 0.305990 0.437019 C\n0.448191 0.694010 0.937019 C\n0.948191 0.805990 0.812981 C\n0.051809 0.194010 0.312981 C\n0.305990 0.551809 0.562981 C\n0.694010 0.448191 0.062981 C\n0.189841 0.346329 0.846188 C\n0.810159 0.653671 0.346188 C\n0.846329 0.310159 0.596188 C\n0.153671 0.689841 0.096188 C\n0.653671 0.810159 0.653812 C\n0.346329 0.189841 0.153812 C\n0.310159 0.846329 0.403812 C\n0.689841 0.153671 0.903812 C\n0.045991 0.207032 0.800294 C\n0.954009 0.792968 0.300294 C\n0.707032 0.454009 0.550294 C\n0.292968 0.545991 0.050294 C\n0.792968 0.954009 0.699706 C\n0.207032 0.045991 0.199706 C\n0.454009 0.707032 0.449706 C\n0.545991 0.292968 0.949706 C\n0.457091 0.039678 0.763926 C\n0.542909 0.960322 0.263926 C\n0.539678 0.042909 0.513926 C\n0.460322 0.957091 0.013926 C\n0.960322 0.542909 0.736074 C\n0.039678 0.457091 0.236074 C\n0.042909 0.539678 0.486074 C\n0.957091 0.460322 0.986074 C\n0.309643 0.032485 0.838464 C\n0.690357 0.967515 0.338464 C\n0.532485 0.190357 0.588464 C\n0.467515 0.809643 0.088464 C\n0.967515 0.690357 0.661536 C\n0.032485 0.309643 0.161536 C\n0.190357 0.532485 0.411536 C\n0.809643 0.467515 0.911536 C\n0.709395 0.290605 0.750000 Br\n0.290605 0.709395 0.250000 Br\n0.790605 0.790605 0.500000 Br\n0.209395 0.209395 -0.000000 Br\n0.336951 0.663049 0.750000 Br\n0.663049 0.336951 0.250000 Br\n0.163049 0.163049 0.500000 Br\n0.836951 0.836951 -0.000000 Br\n0.230956 0.176102 0.703141 N\n0.769044 0.823898 0.203141 N\n0.676102 0.269044 0.453141 N\n0.323898 0.730956 0.953141 N\n0.823898 0.769044 0.796859 N\n0.176102 0.230956 0.296859 N\n0.269044 0.676102 0.546859 N\n0.730956 0.323898 0.046859 N\n0.169064 0.262038 0.801445 N\n0.830936 0.737962 0.301445 N\n0.762038 0.330936 0.551445 N\n0.237962 0.669064 0.051445 N\n0.737962 0.830936 0.698555 N\n0.262038 0.169064 0.198555 N\n0.330936 0.762038 0.448555 N\n0.669064 0.237962 0.948555 N\n0.344118 0.088997 0.787719 N\n0.655882 0.911003 0.287719 N\n0.588997 0.155882 0.537719 N\n0.411003 0.844118 0.037719 N\n0.911003 0.655882 0.712281 N\n0.088997 0.344118 0.212281 N\n0.155882 0.588997 0.462281 N\n0.844118 0.411003 0.962281 N\n0.375111 0.321642 0.757182 O\n0.624889 0.678358 0.257182 O\n0.821642 0.124889 0.507182 O\n0.178358 0.875111 0.007182 O\n0.678358 0.624889 0.742818 O\n0.321642 0.375111 0.242818 O\n0.124889 0.821642 0.492818 O\n0.875111 0.178358 0.992818 O\n0.515250 0.468710 0.677673 O\n0.484750 0.531290 0.177673 O\n0.968710 0.984750 0.427673 O\n0.031290 0.015250 0.927673 O\n0.531290 0.484750 0.822327 O\n0.468710 0.515250 0.322327 O\n0.984750 0.968710 0.572327 O\n0.015250 0.031290 0.072327 O\n",
"nsites": 252,
"nelements": 7,
"elements": [
"U",
"P",
"H",
"C",
"Br",
"N",
"O"
],
"chemical_system": "Br-C-H-N-O-P-U",
"density": 1.7878132037083094,
"density_atomic": 0.08605122660809972,
"volume": 2928.4881800427474,
"volume_molar": 6.99832064849748,
"formula_full": "U4 P8 H144 C48 Br8 N24 O16",
"formula_reduced": "UP2H36C12Br2(N3O2)2",
"formula_anonymous": "AB2C2D4E6F12G36",
"energy": -1442.67608779,
"energy_per_atom": -5.724905110277779,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1418.74808779,
"band_gap": 1.5625,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0004275,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:46.591000Z",
"spacegroup": 92
},
{
"id": "mp-1199711",
"created_at": "2022-09-04T14:47:30.689089Z",
"structure_string": "Si72 O116\n1.0\n-0.065724 0.000000 -14.441575\n0.000000 -13.966019 0.000000\n-18.537435 0.000000 -4.466356\nSi O\n72 116\ndirect\n0.217706 -0.000000 0.282932 Si\n0.782294 -0.000000 0.717068 Si\n0.998882 -0.000000 0.374033 Si\n0.001118 -0.000000 0.625967 Si\n0.033089 0.803466 0.421464 Si\n0.033089 0.196534 0.421464 Si\n0.966911 0.196534 0.578536 Si\n0.966911 0.803466 0.578536 Si\n0.033317 0.710030 0.269195 Si\n0.033317 0.289970 0.269195 Si\n0.966683 0.289970 0.730805 Si\n0.966683 0.710030 0.730805 Si\n0.057593 0.500000 0.220054 Si\n0.942407 0.500000 0.779946 Si\n0.237804 0.789232 0.222550 Si\n0.237804 0.210768 0.222550 Si\n0.762196 0.210768 0.777450 Si\n0.762196 0.789232 0.777450 Si\n0.386330 0.690911 0.101665 Si\n0.386330 0.309089 0.101665 Si\n0.613670 0.309089 0.898335 Si\n0.613670 0.690911 0.898335 Si\n0.317961 -0.000000 0.412752 Si\n0.682039 0.000000 0.587248 Si\n0.683137 0.000000 0.241239 Si\n0.316863 -0.000000 0.758761 Si\n0.677787 0.792605 0.181783 Si\n0.677787 0.207396 0.181783 Si\n0.322213 0.207396 0.818217 Si\n0.322213 0.792605 0.818217 Si\n0.614341 0.691425 0.065138 Si\n0.614341 0.308575 0.065138 Si\n0.385659 0.308575 0.934862 Si\n0.385659 0.691425 0.934862 Si\n0.543897 0.000000 0.393500 Si\n0.456103 -0.000000 0.606500 Si\n0.584093 0.794540 0.436463 Si\n0.584093 0.205460 0.436463 Si\n0.415907 0.205460 0.563537 Si\n0.415907 0.794540 0.563537 Si\n0.527518 0.705593 0.304838 Si\n0.527518 0.294407 0.304838 Si\n0.472482 0.294407 0.695162 Si\n0.472482 0.705593 0.695162 Si\n0.676962 0.500000 0.124448 Si\n0.323038 0.500000 0.875552 Si\n0.509180 0.500000 0.269198 Si\n0.490820 0.500000 0.730802 Si\n0.224241 0.795849 0.454989 Si\n0.224241 0.204151 0.454989 Si\n0.775759 0.204151 0.545011 Si\n0.775759 0.795849 0.545011 Si\n0.806266 0.000000 0.354272 Si\n0.193734 0.000000 0.645728 Si\n0.795741 0.799305 0.410344 Si\n0.795741 0.200695 0.410344 Si\n0.204259 0.200695 0.589656 Si\n0.204259 0.799305 0.589656 Si\n0.827112 0.697522 0.266932 Si\n0.827112 0.302478 0.266932 Si\n0.172888 0.302478 0.733068 Si\n0.172888 0.697522 0.733068 Si\n0.847568 0.500000 0.212989 Si\n0.152432 0.500000 0.787011 Si\n0.307527 0.678451 0.349944 Si\n0.307527 0.321549 0.349944 Si\n0.692473 0.321549 0.650056 Si\n0.692473 0.678451 0.650056 Si\n0.285403 0.500000 0.181442 Si\n0.714597 0.500000 0.818558 Si\n0.333850 0.500000 0.299135 Si\n0.666150 0.500000 0.700865 Si\n0.238293 0.096087 0.234901 O\n0.238293 0.903913 0.234901 O\n0.761707 0.903913 0.765099 O\n0.761707 0.096087 0.765099 O\n0.105736 0.000000 0.324556 O\n0.894264 -0.000000 0.675444 O\n0.290226 0.000000 0.335670 O\n0.709774 0.000000 0.664330 O\n0.924043 0.000000 0.322666 O\n0.075957 0.000000 0.677334 O\n0.977641 0.094114 0.426315 O\n0.977641 0.905886 0.426315 O\n0.022359 0.905886 0.573685 O\n0.022359 0.094114 0.573685 O\n0.145719 0.825312 0.407788 O\n0.145719 0.174688 0.407788 O\n0.854281 0.174688 0.592212 O\n0.854281 0.825312 0.592212 O\n-0.000000 0.748776 0.500000 O\n-0.000000 0.251224 0.500000 O\n0.013360 0.742244 0.354313 O\n0.013360 0.257756 0.354313 O\n0.986640 0.257756 0.645687 O\n0.986640 0.742244 0.645687 O\n0.939712 0.737066 0.238376 O\n0.939712 0.262934 0.238376 O\n0.060288 0.262934 0.761624 O\n0.060288 0.737066 0.761624 O\n0.129026 0.758343 0.217969 O\n0.129026 0.241657 0.217969 O\n0.870974 0.241657 0.782031 O\n0.870974 0.758343 0.782031 O\n0.042511 0.594047 0.271929 O\n0.042511 0.405953 0.271929 O\n0.957489 0.405953 0.728071 O\n0.957489 0.594047 0.728071 O\n0.969024 0.500000 0.176796 O\n0.030976 0.500000 0.823204 O\n0.171081 0.500000 0.176640 O\n0.828919 0.500000 0.823360 O\n0.258053 0.720860 0.286792 O\n0.258053 0.279140 0.286792 O\n0.741947 0.279140 0.713208 O\n0.741947 0.720860 0.713208 O\n0.322944 0.774591 0.150351 O\n0.322944 0.225409 0.150351 O\n0.677056 0.225409 0.849649 O\n0.677056 0.774591 0.849649 O\n0.375770 0.709014 0.020041 O\n0.375770 0.290986 0.020041 O\n0.624230 0.290986 0.979959 O\n0.624230 0.709014 0.979959 O\n0.499286 0.690933 0.103845 O\n0.499286 0.309067 0.103845 O\n0.500714 0.309067 0.896155 O\n0.500714 0.690933 0.896155 O\n0.338076 0.590950 0.134947 O\n0.338076 0.409050 0.134947 O\n0.661924 0.409050 0.865053 O\n0.661924 0.590950 0.865053 O\n0.431509 -0.000000 0.401700 O\n0.568491 -0.000000 0.598300 O\n0.281118 0.099635 0.455121 O\n0.281118 0.900365 0.455121 O\n0.718882 0.900365 0.544879 O\n0.718882 0.099635 0.544879 O\n0.588215 -0.000000 0.307318 O\n0.411785 0.000000 0.692682 O\n0.683123 0.907068 0.191048 O\n0.683123 0.092932 0.191048 O\n0.316877 0.092932 0.808952 O\n0.316877 0.907068 0.808952 O\n0.775611 0.000000 0.275998 O\n0.224389 -0.000000 0.724002 O\n0.765898 0.743353 0.210408 O\n0.765898 0.256647 0.210408 O\n0.234102 0.256647 0.789592 O\n0.234102 0.743353 0.789592 O\n0.674591 0.773014 0.097861 O\n0.674591 0.226986 0.097861 O\n0.325409 0.226986 0.902139 O\n0.325409 0.773014 0.902139 O\n0.574942 0.748841 0.225932 O\n0.574942 0.251159 0.225932 O\n0.425058 0.251159 0.774068 O\n0.425058 0.748841 0.774068 O\n0.670103 0.592601 0.074668 O\n0.670103 0.407399 0.074668 O\n0.329897 0.407399 0.925332 O\n0.329897 0.592601 0.925332 O\n0.578675 0.909868 0.434421 O\n0.578675 0.090132 0.434421 O\n0.421325 0.090132 0.565579 O\n0.421325 0.909868 0.565579 O\n0.584149 0.756209 0.357599 O\n0.584149 0.243791 0.357599 O\n0.415851 0.243791 0.642401 O\n0.415851 0.756209 0.642401 O\n0.500000 0.749870 0.500000 O\n0.500000 0.250130 0.500000 O\n0.684888 0.759250 0.449623 O\n0.684888 0.240750 0.449623 O\n0.315112 0.240750 0.550377 O\n0.315112 0.759250 0.550377 O\n0.414757 0.728574 0.331114 O\n0.414757 0.271426 0.331114 O\n0.585243 0.271426 0.668886 O\n0.585243 0.728574 0.668886 O\n0.544010 0.591511 0.309953 O\n0.544010 0.408489 0.309953 O\n0.455990 0.408489 0.690047 O\n0.455990 0.591511 0.690047 O\n0.777473 0.500000 0.152972 O\n0.222527 0.500000 0.847028 O\n0.577999 0.500000 0.187642 O\n0.422001 0.500000 0.812358 O\n",
"nsites": 188,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.7242737565230886,
"density_atomic": 0.05033817770380654,
"volume": 3734.739884828679,
"volume_molar": 11.963366642778988,
"formula_full": "Si72 O116",
"formula_reduced": "Si18O29",
"formula_anonymous": "A18B29",
"energy": -1493.68675838,
"energy_per_atom": -7.94514233180851,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.99475838,
"band_gap": 0.0972000000000001,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 3.6956549,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:13.809000Z",
"spacegroup": 10
},
{
"id": "mp-1197697",
"created_at": "2022-09-04T14:44:05.982151Z",
"structure_string": "Mg24 H48 C48 O96\n1.0\n14.237659 0.000000 0.000000\n0.000000 7.655339 0.000000\n0.000000 0.000000 25.466350\nMg H C O\n24 48 48 96\ndirect\n0.959541 0.847470 0.670168 Mg\n0.040459 0.152530 0.170168 Mg\n0.540459 0.847470 0.170168 Mg\n0.459541 0.152530 0.670168 Mg\n0.840884 0.176568 0.624673 Mg\n0.159116 0.823432 0.124673 Mg\n0.659116 0.176568 0.124673 Mg\n0.340884 0.823432 0.624673 Mg\n0.834715 0.509398 0.704855 Mg\n0.165285 0.490602 0.204855 Mg\n0.665285 0.509398 0.204855 Mg\n0.334715 0.490602 0.704855 Mg\n0.581305 0.487027 0.386928 Mg\n0.418695 0.512973 0.886928 Mg\n0.918695 0.487027 0.886928 Mg\n0.081305 0.512973 0.386928 Mg\n0.589217 0.821144 0.463664 Mg\n0.410783 0.178856 0.963664 Mg\n0.910783 0.821144 0.963664 Mg\n0.089217 0.178856 0.463664 Mg\n0.708124 0.154608 0.422843 Mg\n0.291876 0.845392 0.922843 Mg\n0.791876 0.154608 0.922843 Mg\n0.208124 0.845392 0.422843 Mg\n0.000316 0.282251 0.756420 H\n0.999684 0.717749 0.256420 H\n0.499684 0.282251 0.256420 H\n0.500316 0.717749 0.756420 H\n0.678427 0.944893 0.685286 H\n0.321573 0.055107 0.185286 H\n0.821573 0.944893 0.185286 H\n0.178427 0.055107 0.685286 H\n0.073722 0.926389 0.568361 H\n0.926278 0.073611 0.068361 H\n0.426278 0.926389 0.068361 H\n0.573722 0.073611 0.568361 H\n0.619928 0.461680 0.684413 H\n0.380072 0.538320 0.184413 H\n0.880072 0.461680 0.184413 H\n0.119928 0.538320 0.684413 H\n0.946561 0.620586 0.561192 H\n0.053439 0.379414 0.061192 H\n0.553439 0.620586 0.061192 H\n0.446561 0.379414 0.561192 H\n0.018768 0.800486 0.792009 H\n0.981232 0.199514 0.292009 H\n0.481232 0.800486 0.292009 H\n0.518768 0.199514 0.792009 H\n0.772973 0.851874 0.545974 H\n0.227027 0.148126 0.045974 H\n0.727027 0.851874 0.045974 H\n0.272973 0.148126 0.545974 H\n0.753425 0.718733 0.335429 H\n0.246575 0.281267 0.835429 H\n0.746575 0.718733 0.835429 H\n0.253425 0.281267 0.335429 H\n0.704183 0.386806 0.528665 H\n0.295817 0.613194 0.028665 H\n0.795817 0.386806 0.028665 H\n0.204183 0.613194 0.528665 H\n0.428566 0.046571 0.405065 H\n0.571434 0.953429 0.905065 H\n0.071434 0.046571 0.905065 H\n0.928566 0.953429 0.405065 H\n0.364433 0.525823 0.419209 H\n0.635567 0.474177 0.919209 H\n0.135567 0.525823 0.919209 H\n0.864433 0.474177 0.419209 H\n0.772278 0.199195 0.302603 H\n0.227722 0.800805 0.802603 H\n0.727722 0.199195 0.802603 H\n0.272278 0.800805 0.302603 H\n0.972779 0.204113 0.723343 C\n0.027221 0.795887 0.223343 C\n0.527221 0.204113 0.223343 C\n0.472779 0.795887 0.723343 C\n0.744455 0.869355 0.686682 C\n0.255545 0.130645 0.186682 C\n0.755545 0.869355 0.186682 C\n0.244455 0.130645 0.686682 C\n0.013179 0.016530 0.565032 C\n0.986821 0.983470 0.065032 C\n0.486821 0.016530 0.065032 C\n0.513179 0.983470 0.565032 C\n0.650791 0.342111 0.667267 C\n0.349209 0.657889 0.167267 C\n0.849209 0.342111 0.167267 C\n0.150791 0.657889 0.667267 C\n0.912559 0.543509 0.592805 C\n0.087441 0.456491 0.092805 C\n0.587441 0.543509 0.092805 C\n0.412559 0.456491 0.592805 C\n0.977398 0.682041 0.782228 C\n0.022602 0.317959 0.282228 C\n0.522602 0.682041 0.282228 C\n0.477398 0.317959 0.782228 C\n0.747970 0.981341 0.532258 C\n0.252030 0.018659 0.032258 C\n0.752030 0.981341 0.032258 C\n0.247970 0.018659 0.532258 C\n0.722672 0.795129 0.368069 C\n0.277328 0.204871 0.868069 C\n0.777328 0.795129 0.868069 C\n0.222672 0.204871 0.368069 C\n0.667299 0.463744 0.498268 C\n0.332701 0.536256 0.998268 C\n0.832701 0.463744 0.998268 C\n0.167299 0.536256 0.498268 C\n0.493188 0.126208 0.404298 C\n0.506812 0.873792 0.904298 C\n0.006812 0.126208 0.904298 C\n0.993188 0.873792 0.404298 C\n0.398082 0.653180 0.427720 C\n0.601918 0.346820 0.927720 C\n0.101918 0.653180 0.927720 C\n0.898082 0.346820 0.427720 C\n0.726599 0.313588 0.310284 C\n0.273401 0.686412 0.810284 C\n0.773401 0.313588 0.810284 C\n0.226599 0.686412 0.310284 C\n0.000161 0.048895 0.718721 O\n0.999839 0.951105 0.218721 O\n0.499839 0.048895 0.218721 O\n0.500161 0.951105 0.718721 O\n0.914349 0.281107 0.692632 O\n0.085651 0.718893 0.192632 O\n0.585651 0.281107 0.192632 O\n0.414349 0.718893 0.692632 O\n0.818727 0.948439 0.670604 O\n0.181273 0.051561 0.170604 O\n0.681273 0.948439 0.170604 O\n0.318727 0.051561 0.670604 O\n0.741678 0.715300 0.703609 O\n0.258322 0.284700 0.203609 O\n0.758322 0.715300 0.203609 O\n0.241678 0.284700 0.703609 O\n0.955831 0.013622 0.604098 O\n0.044169 0.986378 0.104098 O\n0.544169 0.013622 0.104098 O\n0.455831 0.986378 0.604098 O\n0.004772 0.110687 0.525328 O\n0.995228 0.889313 0.025328 O\n0.495228 0.110687 0.025328 O\n0.504772 0.889313 0.525328 O\n0.740115 0.343662 0.660869 O\n0.259885 0.656338 0.160869 O\n0.759885 0.343662 0.160869 O\n0.240115 0.656338 0.660869 O\n0.598050 0.216117 0.655625 O\n0.401950 0.783883 0.155625 O\n0.901950 0.216117 0.155625 O\n0.098050 0.783883 0.655625 O\n0.902578 0.620893 0.637127 O\n0.097422 0.379107 0.137127 O\n0.597422 0.620893 0.137127 O\n0.402578 0.379107 0.637127 O\n0.887209 0.391212 0.582630 O\n0.112791 0.608788 0.082630 O\n0.612791 0.391212 0.082630 O\n0.387209 0.608788 0.582630 O\n0.941814 0.677663 0.735957 O\n0.058186 0.322337 0.235957 O\n0.558186 0.677663 0.235957 O\n0.441814 0.322337 0.735957 O\n0.969301 0.563617 0.815664 O\n0.030699 0.436383 0.315664 O\n0.530699 0.563617 0.315664 O\n0.469301 0.436383 0.815664 O\n0.762479 0.112833 0.560179 O\n0.237521 0.887167 0.060179 O\n0.737521 0.112833 0.060179 O\n0.262479 0.887167 0.560179 O\n0.704122 0.983366 0.488290 O\n0.295878 0.016634 0.988290 O\n0.795878 0.983366 0.988290 O\n0.204122 0.016634 0.488290 O\n0.661783 0.716008 0.396672 O\n0.338217 0.283992 0.896672 O\n0.838217 0.716008 0.896672 O\n0.161783 0.283992 0.396672 O\n0.749250 0.949970 0.374252 O\n0.250750 0.050030 0.874252 O\n0.750750 0.949970 0.874252 O\n0.249250 0.050030 0.374252 O\n0.650763 0.383814 0.454786 O\n0.349237 0.616186 0.954786 O\n0.849237 0.383814 0.954786 O\n0.150763 0.616186 0.454786 O\n0.644863 0.618739 0.507980 O\n0.355137 0.381261 0.007980 O\n0.855137 0.618739 0.007980 O\n0.144863 0.381261 0.507980 O\n0.568899 0.050070 0.419631 O\n0.431101 0.949930 0.919631 O\n0.931101 0.050070 0.919631 O\n0.068899 0.949930 0.419631 O\n0.488064 0.281777 0.388887 O\n0.511936 0.718223 0.888887 O\n0.011936 0.281777 0.888887 O\n0.988064 0.718223 0.388887 O\n0.488107 0.652284 0.430138 O\n0.511893 0.347716 0.930138 O\n0.011893 0.652284 0.930138 O\n0.988107 0.347716 0.430138 O\n0.347578 0.785804 0.433715 O\n0.652422 0.214196 0.933715 O\n0.152422 0.785804 0.933715 O\n0.847578 0.214196 0.433715 O\n0.688573 0.319565 0.355897 O\n0.311427 0.680435 0.855897 O\n0.811427 0.319565 0.855897 O\n0.188573 0.680435 0.355897 O\n0.716479 0.426395 0.275156 O\n0.283521 0.573605 0.775156 O\n0.783521 0.426395 0.775156 O\n0.216479 0.573605 0.275156 O\n",
"nsites": 216,
"nelements": 4,
"elements": [
"Mg",
"H",
"C",
"O"
],
"chemical_system": "C-H-Mg-O",
"density": 1.6416794177207203,
"density_atomic": 0.07781871107222606,
"volume": 2775.682056716712,
"volume_molar": 7.738679653034418,
"formula_full": "Mg24 H48 C48 O96",
"formula_reduced": "MgH2(CO2)2",
"formula_anonymous": "AB2C2D4",
"energy": -1479.54974857,
"energy_per_atom": -6.849767354490741,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.59774857,
"band_gap": 4.7464,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.1051635,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:38.224000Z",
"spacegroup": 29
},
{
"id": "mp-6902",
"created_at": "2022-09-04T14:47:18.171459Z",
"structure_string": "K16 C32 S32 N16 O64 F96\n1.0\n13.017019 0.000000 0.000000\n0.000000 13.733279 0.000000\n0.000000 0.000000 22.726114\nC N O F S K\n32 16 64 96 32 16\ndirect\n0.855337 0.714586 0.577472 C\n0.355337 0.785414 0.922528 C\n0.644663 0.714586 0.422528 C\n0.144663 0.785414 0.077472 C\n0.144663 0.285414 0.422528 C\n0.644663 0.214586 0.077472 C\n0.355337 0.285414 0.577472 C\n0.855337 0.214586 0.922528 C\n0.122366 0.567944 0.582499 C\n0.622366 0.932056 0.917501 C\n0.377634 0.567944 0.417500 C\n0.877634 0.932056 0.082500 C\n0.877634 0.432056 0.417500 C\n0.377634 0.067944 0.082500 C\n0.622366 0.432056 0.582499 C\n0.122366 0.067944 0.917501 C\n0.143652 0.499674 0.918177 C\n0.643652 1.000326 0.581823 C\n0.356348 0.499674 0.081823 C\n0.856348 1.000326 0.418177 C\n0.856348 0.500326 0.081823 C\n0.356348 -0.000326 0.418177 C\n0.643652 0.500326 0.918177 C\n0.143652 -0.000326 0.581823 C\n0.927252 0.719338 0.910835 C\n0.427252 0.780662 0.589165 C\n0.572748 0.719338 0.089165 C\n0.072748 0.780662 0.410835 C\n0.072748 0.280662 0.089165 C\n0.572748 0.219338 0.410835 C\n0.427252 0.280662 0.910835 C\n0.927252 0.219338 0.589165 C\n0.011256 0.689401 0.657349 N\n0.511256 0.810599 0.842651 N\n0.488744 0.689401 0.342651 N\n0.988744 0.810599 0.157349 N\n0.988744 0.310599 0.342651 N\n0.488744 0.189401 0.157349 N\n0.511256 0.310599 0.657349 N\n0.011256 0.189401 0.842651 N\n0.078132 0.638237 0.839585 N\n0.578132 0.861763 0.660415 N\n0.421868 0.638237 0.160415 N\n0.921868 0.861763 0.339585 N\n0.921868 0.361763 0.160415 N\n0.421868 0.138237 0.339585 N\n0.578132 0.361763 0.839585 N\n0.078132 0.138237 0.660415 N\n0.841150 0.592699 0.668239 O\n0.341150 0.907301 0.831761 O\n0.658850 0.592699 0.331761 O\n0.158850 0.907301 0.168239 O\n0.158850 0.407301 0.331761 O\n0.658850 0.092699 0.168239 O\n0.341150 0.407301 0.668239 O\n0.841150 0.092699 0.831761 O\n0.849344 0.768962 0.688303 O\n0.349344 0.731038 0.811697 O\n0.650656 0.768962 0.311698 O\n0.150656 0.731038 0.188303 O\n0.150656 0.231038 0.311698 O\n0.650656 0.268962 0.188303 O\n0.349344 0.231038 0.688303 O\n0.849344 0.268962 0.811697 O\n0.185425 0.641484 0.684180 O\n0.685425 0.858516 0.815820 O\n0.314575 0.641484 0.315820 O\n0.814575 0.858516 0.184180 O\n0.814575 0.358516 0.315820 O\n0.314575 0.141484 0.184180 O\n0.685425 0.358516 0.684180 O\n0.185425 0.141484 0.815820 O\n0.052172 0.511755 0.686898 O\n0.552172 0.988245 0.813102 O\n0.447828 0.511755 0.313102 O\n0.947828 0.988245 0.186898 O\n0.947828 0.488245 0.313102 O\n0.447828 0.011755 0.186898 O\n0.552172 0.488245 0.686898 O\n0.052172 0.011755 0.813102 O\n0.198566 0.509633 0.807362 O\n0.698566 0.990367 0.692638 O\n0.301434 0.509633 0.192638 O\n0.801434 0.990367 0.307362 O\n0.801434 0.490367 0.192638 O\n0.301434 0.009633 0.307362 O\n0.698566 0.490367 0.807362 O\n0.198566 0.009633 0.692638 O\n0.020612 0.458295 0.828369 O\n0.520612 0.041705 0.671631 O\n0.479388 0.458295 0.171631 O\n0.979388 0.041705 0.328369 O\n0.979388 0.541705 0.171631 O\n0.479388 0.958295 0.328369 O\n0.520612 0.541705 0.828369 O\n0.020612 0.958295 0.671631 O\n0.886670 0.630586 0.809410 O\n0.386670 0.869414 0.690590 O\n0.613330 0.630586 0.190590 O\n0.113330 0.869414 0.309410 O\n0.113330 0.369414 0.190590 O\n0.613330 0.130586 0.309410 O\n0.386670 0.369414 0.809410 O\n0.886670 0.130586 0.690590 O\n0.987417 0.784472 0.807841 O\n0.487417 0.715528 0.692159 O\n0.512583 0.784472 0.192159 O\n0.012583 0.715528 0.307841 O\n0.012583 0.215528 0.192159 O\n0.512583 0.284472 0.307841 O\n0.487417 0.215528 0.807841 O\n0.987417 0.284472 0.692159 O\n0.884635 0.641623 0.541462 F\n0.384635 0.858377 0.958538 F\n0.615365 0.641623 0.458538 F\n0.115365 0.858377 0.041462 F\n0.115365 0.358377 0.458538 F\n0.615365 0.141623 0.041462 F\n0.384635 0.358377 0.541462 F\n0.884635 0.141623 0.958538 F\n0.752161 0.724705 0.574146 F\n0.252161 0.775295 0.925854 F\n0.747839 0.724705 0.425854 F\n0.247839 0.775295 0.074146 F\n0.247839 0.275295 0.425854 F\n0.747839 0.224705 0.074146 F\n0.252161 0.275295 0.574146 F\n0.752161 0.224705 0.925854 F\n0.900631 0.797973 0.560170 F\n0.400631 0.702027 0.939830 F\n0.599369 0.797973 0.439830 F\n0.099369 0.702027 0.060170 F\n0.099369 0.202027 0.439830 F\n0.599369 0.297973 0.060170 F\n0.400631 0.202027 0.560170 F\n0.900631 0.297973 0.939830 F\n0.209675 0.514956 0.582040 F\n0.709675 0.985044 0.917960 F\n0.290325 0.514956 0.417960 F\n0.790325 0.985044 0.082040 F\n0.790325 0.485044 0.417960 F\n0.290325 0.014956 0.082040 F\n0.709675 0.485044 0.582040 F\n0.209675 0.014956 0.917960 F\n0.045921 0.514177 0.559159 F\n0.545921 0.985823 0.940841 F\n0.454079 0.514177 0.440841 F\n0.954079 0.985823 0.059159 F\n0.954079 0.485823 0.440841 F\n0.454079 0.014177 0.059159 F\n0.545921 0.485823 0.559159 F\n0.045921 0.014177 0.940841 F\n0.136218 0.648800 0.549694 F\n0.636218 0.851200 0.950306 F\n0.363782 0.648800 0.450306 F\n0.863782 0.851200 0.049694 F\n0.863782 0.351200 0.450306 F\n0.363782 0.148800 0.049694 F\n0.636218 0.351200 0.549694 F\n0.136218 0.148800 0.950306 F\n0.168912 0.404206 0.921720 F\n0.668912 0.095794 0.578280 F\n0.331088 0.404206 0.078280 F\n0.831088 0.095794 0.421720 F\n0.831088 0.595794 0.078280 F\n0.331088 0.904206 0.421720 F\n0.668912 0.595794 0.921720 F\n0.168912 0.904206 0.578280 F\n0.225672 0.553955 0.933371 F\n0.725672 0.946045 0.566629 F\n0.274328 0.553955 0.066629 F\n0.774328 0.946045 0.433371 F\n0.774328 0.446045 0.066629 F\n0.274328 0.053955 0.433371 F\n0.725672 0.446045 0.933371 F\n0.225672 0.053955 0.566629 F\n0.066045 0.517992 0.955649 F\n0.566045 0.982008 0.544351 F\n0.433955 0.517992 0.044351 F\n0.933955 0.982008 0.455649 F\n0.933955 0.482008 0.044351 F\n0.433955 0.017992 0.455649 F\n0.566045 0.482008 0.955649 F\n0.066045 0.017992 0.544351 F\n0.902389 0.637969 0.940715 F\n0.402389 0.862031 0.559285 F\n0.597611 0.637969 0.059285 F\n0.097611 0.862031 0.440715 F\n0.097611 0.362031 0.059285 F\n0.597611 0.137969 0.440715 F\n0.402389 0.362031 0.940715 F\n0.902389 0.137969 0.559285 F\n0.843485 0.777382 0.907665 F\n0.343485 0.722618 0.592335 F\n0.656515 0.777382 0.092335 F\n0.156515 0.722618 0.407665 F\n0.156515 0.222618 0.092335 F\n0.656515 0.277382 0.407665 F\n0.343485 0.222618 0.907665 F\n0.843485 0.277382 0.592335 F\n0.002711 0.766950 0.939499 F\n0.502711 0.733050 0.560501 F\n0.497289 0.766950 0.060501 F\n0.997289 0.733050 0.439499 F\n0.997289 0.233050 0.060501 F\n0.497289 0.266950 0.439499 F\n0.502711 0.233050 0.939499 F\n0.002711 0.266950 0.560501 F\n0.889409 0.686001 0.656121 S\n0.389409 0.813999 0.843879 S\n0.610591 0.686001 0.343879 S\n0.110591 0.813999 0.156121 S\n0.110591 0.313999 0.343879 S\n0.610591 0.186001 0.156121 S\n0.389409 0.313999 0.656121 S\n0.889409 0.186001 0.843879 S\n0.090245 0.601292 0.661107 S\n0.590245 0.898708 0.838893 S\n0.409755 0.601292 0.338893 S\n0.909755 0.898708 0.161107 S\n0.909755 0.398708 0.338893 S\n0.409755 0.101292 0.161107 S\n0.590245 0.398708 0.661107 S\n0.090245 0.101292 0.838893 S\n0.104258 0.525328 0.840093 S\n0.604258 0.974672 0.659907 S\n0.395742 0.525328 0.159907 S\n0.895742 0.974672 0.340093 S\n0.895742 0.474672 0.159907 S\n0.395742 0.025328 0.340093 S\n0.604258 0.474672 0.840093 S\n0.104258 0.025328 0.659907 S\n0.969135 0.689123 0.833623 S\n0.469135 0.810877 0.666377 S\n0.530865 0.689123 0.166377 S\n0.030865 0.810877 0.333623 S\n0.030865 0.310877 0.166377 S\n0.530865 0.189123 0.333623 S\n0.469135 0.310877 0.833623 S\n0.969135 0.189123 0.666377 S\n0.869870 0.436321 0.743755 K\n0.369870 0.063679 0.756245 K\n0.630130 0.436321 0.256245 K\n0.130130 0.063679 0.243755 K\n0.130130 0.563679 0.256245 K\n0.630130 0.936321 0.243755 K\n0.369870 0.563679 0.743755 K\n0.869870 0.936321 0.756245 K\n0.173741 0.821271 0.747882 K\n0.673741 0.678729 0.752118 K\n0.326259 0.821271 0.252118 K\n0.826259 0.678729 0.247882 K\n0.826259 0.178729 0.252118 K\n0.326259 0.321271 0.247882 K\n0.673741 0.178729 0.747882 K\n0.173741 0.321271 0.752118 K\n",
"nsites": 256,
"nelements": 6,
"elements": [
"C",
"N",
"O",
"F",
"S",
"K"
],
"chemical_system": "C-F-K-N-O-S",
"density": 2.0877641284768518,
"density_atomic": 0.06301283256868898,
"volume": 4062.664532989209,
"volume_molar": 9.557006905594017,
"formula_full": "K16 C32 S32 N16 O64 F96",
"formula_reduced": "KC2S2N(O2F3)2",
"formula_anonymous": "ABC2D2E4F6",
"energy": -1507.41785325,
"energy_per_atom": -5.8883509892578125,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1413.32185325,
"band_gap": 6.3437,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.002482,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:00.765000Z",
"spacegroup": 60
},
{
"id": "mp-1204268",
"created_at": "2022-09-04T14:46:27.907651Z",
"structure_string": "Co4 B40 H124 C72 O4\n1.0\n-8.923407 0.000000 2.198457\n-0.065358 0.000000 -10.853165\n0.000000 -24.990289 0.000000\nCo B H C O\n4 40 124 72 4\ndirect\n0.754127 0.462619 0.386158 Co\n0.254127 0.962619 0.113842 Co\n0.245873 0.537381 0.613842 Co\n0.745873 0.037381 0.886158 Co\n0.950849 0.566388 0.342799 B\n0.450849 0.066388 0.157201 B\n0.049151 0.433612 0.657201 B\n0.549151 0.933612 0.842799 B\n0.997045 0.467885 0.289944 B\n0.497045 0.967885 0.210056 B\n0.002955 0.532115 0.710056 B\n0.502955 0.032115 0.789944 B\n0.761669 0.267996 0.356721 B\n0.261669 0.767996 0.143279 B\n0.238331 0.732004 0.643279 B\n0.738331 0.232004 0.856721 B\n0.987890 0.491716 0.404737 B\n0.487890 0.991716 0.095263 B\n0.012110 0.508284 0.595263 B\n0.512110 0.008284 0.904737 B\n0.108082 0.503198 0.348283 B\n0.608082 0.003198 0.151717 B\n0.891918 0.496802 0.651717 B\n0.391918 0.996802 0.848283 B\n0.885810 0.294717 0.297457 B\n0.385810 0.794717 0.202543 B\n0.114190 0.705283 0.702543 B\n0.614190 0.205283 0.797457 B\n0.887135 0.332588 0.411917 B\n0.387135 0.832588 0.088083 B\n0.112865 0.667412 0.588083 B\n0.612865 0.167412 0.911917 B\n0.070156 0.349353 0.319039 B\n0.570156 0.849353 0.180961 B\n0.929844 0.650647 0.680961 B\n0.429844 0.150647 0.819039 B\n0.942360 0.241299 0.359849 B\n0.442360 0.741299 0.140151 B\n0.057640 0.758701 0.640151 B\n0.557640 0.258701 0.859849 B\n0.074772 0.367007 0.389625 B\n0.574772 0.867007 0.110375 B\n0.925228 0.632993 0.610375 B\n0.425228 0.132993 0.889625 B\n0.488687 0.289744 0.300966 H\n0.988687 0.789744 0.199034 H\n0.511313 0.710256 0.699034 H\n0.011313 0.210256 0.800966 H\n0.603519 0.277138 0.245923 H\n0.103519 0.777138 0.254077 H\n0.396481 0.722862 0.754077 H\n0.896481 0.222862 0.745923 H\n0.969089 0.679060 0.338590 H\n0.469089 0.179060 0.161410 H\n0.030911 0.320940 0.661410 H\n0.530911 0.820940 0.838590 H\n0.498725 0.509466 0.282897 H\n0.998725 0.009466 0.217103 H\n0.501275 0.490534 0.717103 H\n0.001275 0.990534 0.782897 H\n0.537550 0.467850 0.216978 H\n0.037550 0.967850 0.283022 H\n0.462450 0.532150 0.783022 H\n0.962450 0.032150 0.716978 H\n0.798805 0.561160 0.225731 H\n0.298805 0.061160 0.274269 H\n0.201195 0.438840 0.774269 H\n0.701195 0.938840 0.725731 H\n0.739595 0.654480 0.275073 H\n0.239595 0.154480 0.224927 H\n0.260405 0.345520 0.724927 H\n0.760405 0.845520 0.775073 H\n0.035325 0.509232 0.246525 H\n0.535325 0.009232 0.253475 H\n0.964675 0.490768 0.753475 H\n0.464675 0.990768 0.746525 H\n0.660890 0.176410 0.362344 H\n0.160890 0.676410 0.137656 H\n0.339110 0.823590 0.637656 H\n0.839110 0.323590 0.862344 H\n0.027417 0.558909 0.442577 H\n0.527417 0.058909 0.057423 H\n0.972583 0.441091 0.557423 H\n0.472583 0.941091 0.942577 H\n0.227971 0.575989 0.347325 H\n0.727971 0.075989 0.152675 H\n0.772029 0.424011 0.652675 H\n0.272029 0.924011 0.847325 H\n0.854862 0.233764 0.257461 H\n0.354862 0.733764 0.242539 H\n0.145138 0.766236 0.742539 H\n0.645138 0.266236 0.757461 H\n0.853928 0.283992 0.454594 H\n0.353928 0.783992 0.045406 H\n0.146072 0.716008 0.545406 H\n0.646072 0.216008 0.954594 H\n0.163074 0.314689 0.293123 H\n0.663074 0.814689 0.206877 H\n0.836926 0.685311 0.706877 H\n0.336926 0.185311 0.793123 H\n0.948516 0.133316 0.366648 H\n0.448516 0.633316 0.133352 H\n0.051484 0.866684 0.633352 H\n0.551484 0.366684 0.866648 H\n0.172917 0.344501 0.416713 H\n0.672917 0.844501 0.083287 H\n0.827083 0.655499 0.583287 H\n0.327083 0.155499 0.916713 H\n0.765792 0.471658 0.499621 H\n0.265792 0.971658 0.000379 H\n0.234208 0.528342 0.500379 H\n0.734208 0.028342 0.999621 H\n0.530114 0.312404 0.451677 H\n0.030114 0.812404 0.048323 H\n0.469886 0.687596 0.548323 H\n0.969886 0.187596 0.951677 H\n0.437068 0.437391 0.370481 H\n0.937068 0.937391 0.129519 H\n0.562932 0.562609 0.629519 H\n0.062932 0.062609 0.870481 H\n0.529614 0.705922 0.333811 H\n0.029614 0.205922 0.166189 H\n0.470386 0.294078 0.666189 H\n0.970386 0.794078 0.833811 H\n0.715012 0.908794 0.352034 H\n0.215012 0.408794 0.147966 H\n0.284988 0.091206 0.647966 H\n0.784988 0.591206 0.852034 H\n0.898025 0.927193 0.425294 H\n0.398025 0.427193 0.074706 H\n0.101975 0.072807 0.574706 H\n0.601975 0.572807 0.925294 H\n0.906230 0.742658 0.484088 H\n0.406230 0.242658 0.015912 H\n0.093770 0.257342 0.515912 H\n0.593770 0.757342 0.984088 H\n0.379575 0.135948 0.375629 H\n0.879575 0.635948 0.124371 H\n0.620425 0.864052 0.624371 H\n0.120425 0.364052 0.875629 H\n0.190210 0.076928 0.396695 H\n0.690210 0.576928 0.103305 H\n0.809790 0.923072 0.603305 H\n0.309790 0.423072 0.896695 H\n0.178705 0.949054 0.489102 H\n0.678705 0.449054 0.010898 H\n0.821295 0.050946 0.510898 H\n0.321295 0.550946 0.989102 H\n0.361232 0.957271 0.516402 H\n0.861232 0.457271 0.983598 H\n0.638768 0.042729 0.483598 H\n0.138768 0.542729 0.016402 H\n0.231676 0.771436 0.441818 H\n0.731676 0.271436 0.058182 H\n0.768324 0.228564 0.558182 H\n0.268324 0.728564 0.941818 H\n0.427760 0.836716 0.443421 H\n0.927760 0.336716 0.056579 H\n0.572240 0.163284 0.556579 H\n0.072240 0.663284 0.943421 H\n0.410129 0.925607 0.359397 H\n0.910129 0.425607 0.140603 H\n0.589871 0.074393 0.640603 H\n0.089871 0.574393 0.859397 H\n0.211892 0.879718 0.360592 H\n0.711892 0.379718 0.139408 H\n0.788108 0.120282 0.639408 H\n0.288108 0.620282 0.860592 H\n0.814891 0.491396 0.304890 C\n0.314891 0.991396 0.195110 C\n0.185109 0.508604 0.695110 C\n0.685109 0.008604 0.804890 C\n0.726705 0.364593 0.313940 C\n0.226705 0.864593 0.186060 C\n0.273295 0.635407 0.686060 C\n0.773295 0.135407 0.813940 C\n0.588155 0.340104 0.278951 C\n0.088155 0.840104 0.221049 C\n0.411845 0.659896 0.721049 C\n0.911845 0.159896 0.778951 C\n0.577632 0.471787 0.258416 C\n0.077632 0.971787 0.241584 C\n0.422368 0.528213 0.741584 C\n0.922368 0.028213 0.758416 C\n0.736981 0.556434 0.263665 C\n0.236981 0.056434 0.236335 C\n0.263019 0.443566 0.736335 C\n0.763019 0.943566 0.763665 C\n0.728028 0.615446 0.439467 C\n0.228028 0.115446 0.060533 C\n0.271972 0.384554 0.560533 C\n0.771972 0.884554 0.939467 C\n0.704809 0.492929 0.464878 C\n0.204809 0.992929 0.035122 C\n0.295191 0.507071 0.535122 C\n0.795191 0.007071 0.964878 C\n0.579383 0.409894 0.439957 C\n0.079383 0.909894 0.060043 C\n0.420617 0.590106 0.560043 C\n0.920617 0.090106 0.939957 C\n0.530930 0.475898 0.396709 C\n0.030930 0.975898 0.103291 C\n0.469070 0.524102 0.603291 C\n0.969070 0.024102 0.896709 C\n0.619107 0.604434 0.396574 C\n0.119107 0.104434 0.103426 C\n0.380893 0.395566 0.603426 C\n0.880893 0.895566 0.896574 C\n0.614908 0.712133 0.364785 C\n0.114908 0.212133 0.135215 C\n0.385092 0.287867 0.635215 C\n0.885092 0.787867 0.864785 C\n0.716237 0.824299 0.375632 C\n0.216237 0.324299 0.124368 C\n0.283763 0.175701 0.624368 C\n0.783763 0.675701 0.875632 C\n0.822452 0.834937 0.418201 C\n0.322452 0.334937 0.081799 C\n0.177548 0.165063 0.581799 C\n0.677548 0.665063 0.918201 C\n0.829001 0.733498 0.450265 C\n0.329001 0.233498 0.049735 C\n0.170999 0.266502 0.549735 C\n0.670999 0.766502 0.950265 C\n0.305235 0.062499 0.399488 C\n0.805235 0.562499 0.100512 C\n0.694765 0.937501 0.600512 C\n0.194765 0.437501 0.899488 C\n0.298520 0.959172 0.479246 C\n0.798520 0.459172 0.020754 C\n0.701480 0.040828 0.520754 C\n0.201480 0.540828 0.979246 C\n0.318377 0.859592 0.438148 C\n0.818377 0.359592 0.061852 C\n0.681623 0.140408 0.561852 C\n0.181623 0.640408 0.938148 C\n0.310955 0.926332 0.383767 C\n0.810955 0.426332 0.116233 C\n0.689045 0.073668 0.616233 C\n0.189045 0.573668 0.883767 C\n0.356860 0.079393 0.453871 O\n0.856860 0.579393 0.046129 O\n0.643140 0.920607 0.546129 O\n0.143140 0.420607 0.953871 O\n",
"nsites": 244,
"nelements": 5,
"elements": [
"Co",
"B",
"H",
"C",
"O"
],
"chemical_system": "B-C-Co-H-O",
"density": 1.179671719057487,
"density_atomic": 0.10066710508083575,
"volume": 2423.830503559905,
"volume_molar": 5.982232979844029,
"formula_full": "Co4 B40 H124 C72 O4",
"formula_reduced": "CoB10H31C18O",
"formula_anonymous": "ABC10D18E31",
"energy": -1422.2259109,
"energy_per_atom": -5.828794716803278,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1412.9259109,
"band_gap": 1.8064,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0234567,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:39.977000Z",
"spacegroup": 14
},
{
"id": "mp-1214997",
"created_at": "2022-09-04T14:46:14.958893Z",
"structure_string": "C72 N84 Cl36\n1.0\n-10.538263 -6.957503 5.685066\n10.538263 -6.957503 -5.685066\n10.418823 6.957503 15.374898\nC N Cl\n72 84 36\ndirect\n0.386475 0.097996 0.619204 C\n0.613525 0.902004 0.380796 C\n0.978792 0.767271 0.880796 C\n0.021208 0.232729 0.119204 C\n0.591424 0.460941 0.136539 C\n0.408576 0.539059 0.863461 C\n0.824402 0.454885 0.363461 C\n0.175598 0.545115 0.636539 C\n0.699453 0.179670 0.024175 C\n0.300547 0.820330 0.975825 C\n0.655495 0.675278 0.475825 C\n0.344505 0.324722 0.524175 C\n0.918820 0.846830 0.371494 C\n0.081180 0.153170 0.628506 C\n0.975336 0.547326 0.128506 C\n0.024664 0.452674 0.871494 C\n0.913763 0.215833 0.423589 C\n0.086237 0.784167 0.576411 C\n0.292244 0.490174 0.076411 C\n0.707756 0.509826 0.923589 C\n0.844914 0.188723 0.128202 C\n0.155086 0.811277 0.871798 C\n0.560521 0.716711 0.371798 C\n0.439479 0.283289 0.628202 C\n0.290976 0.128392 0.520391 C\n0.709024 0.871608 0.479609 C\n0.108001 0.770585 0.979609 C\n0.891999 0.229415 0.020391 C\n0.581811 0.817882 0.071776 C\n0.418189 0.182118 0.928224 C\n0.246107 0.510035 0.428224 C\n0.753893 0.489965 0.571776 C\n0.357253 0.132094 0.021865 C\n0.642747 0.867906 0.978135 C\n0.610229 0.335389 0.478135 C\n0.389771 0.664611 0.521865 C\n0.884401 0.818057 0.115215 C\n0.115599 0.181943 0.884785 C\n0.202842 0.769186 0.384785 C\n0.797158 0.230814 0.615215 C\n0.143109 0.766336 0.481144 C\n0.856891 0.233664 0.518856 C\n0.785192 0.661965 0.018856 C\n0.214808 0.338035 0.981144 C\n0.443670 0.283782 0.131767 C\n0.556330 0.716218 0.868233 C\n0.652015 0.311903 0.368233 C\n0.347985 0.688097 0.631767 C\n0.998882 0.818612 0.476645 C\n0.001118 0.181388 0.523355 C\n0.841966 0.522236 0.023355 C\n0.158034 0.477764 0.976645 C\n0.666419 0.151122 0.128844 C\n0.333581 0.848878 0.871156 C\n0.522278 0.537575 0.371156 C\n0.477722 0.462425 0.628844 C\n0.212792 0.176291 0.424472 C\n0.787208 0.823709 0.575528 C\n0.251819 0.788321 0.075528 C\n0.748181 0.211679 0.924472 C\n0.507422 0.327925 0.029454 C\n0.492578 0.672075 0.970546 C\n0.798470 0.477968 0.470546 C\n0.201530 0.522032 0.529454 C\n0.296153 0.100279 0.117760 C\n0.703847 0.899721 0.882240 C\n0.482519 0.178393 0.382240 C\n0.517481 0.821607 0.617760 C\n0.062285 0.811578 0.373800 C\n0.937715 0.188422 0.626200 C\n0.937778 0.688485 0.126200 C\n0.062222 0.311515 0.873800 C\n0.525057 0.392750 0.170288 N\n0.474943 0.607250 0.829712 N\n0.722462 0.354769 0.329712 N\n0.277538 0.645231 0.670288 N\n0.305082 0.053076 0.552876 N\n0.694918 0.946924 0.447124 N\n0.000200 0.752206 0.947124 N\n0.999800 0.247794 0.052876 N\n0.988394 0.185434 0.455089 N\n0.011606 0.814566 0.544911 N\n0.230345 0.533305 0.044911 N\n0.769655 0.466695 0.955089 N\n0.505627 0.705852 0.039273 N\n0.494373 0.294148 0.960727 N\n0.166579 0.466354 0.460727 N\n0.833421 0.533646 0.539273 N\n0.435826 0.247934 0.061043 N\n0.564174 0.752066 0.938957 N\n0.686891 0.374783 0.438957 N\n0.313109 0.625217 0.561043 N\n0.951577 0.204443 0.158802 N\n0.048423 0.795557 0.841198 N\n0.545641 0.792774 0.341198 N\n0.454359 0.207226 0.658802 N\n0.798736 0.760196 0.050487 N\n0.201264 0.239804 0.949513 N\n0.209709 0.748249 0.449513 N\n0.790291 0.251751 0.550487 N\n0.812163 0.198896 0.057632 N\n0.187837 0.801104 0.942368 N\n0.641264 0.754532 0.442368 N\n0.358736 0.245468 0.557632 N\n0.770017 0.164704 0.164189 N\n0.229983 0.835296 0.835811 N\n0.500514 0.605828 0.335811 N\n0.499486 0.394172 0.664189 N\n0.333300 0.816732 0.044375 N\n0.666700 0.183268 0.955625 N\n0.272357 0.288924 0.455625 N\n0.727643 0.711076 0.544375 N\n0.214137 0.093385 0.453295 N\n0.785863 0.906615 0.546705 N\n0.140090 0.760843 0.046705 N\n0.859910 0.239157 0.953295 N\n0.287165 0.056550 0.051910 N\n0.712835 0.943450 0.948090 N\n0.504640 0.235255 0.448090 N\n0.495360 0.764745 0.551910 N\n0.983518 0.833997 0.336804 N\n0.016482 0.166003 0.663196 N\n0.997193 0.646714 0.163196 N\n0.002807 0.353286 0.836804 N\n0.068185 0.799088 0.443754 N\n0.931815 0.200912 0.556246 N\n0.855334 0.624431 0.056246 N\n0.144666 0.375569 0.943754 N\n0.292762 0.399198 0.047806 N\n0.707238 0.600802 0.952194 N\n0.851391 0.244955 0.452194 N\n0.148609 0.755045 0.547806 N\n0.134548 0.799976 0.345268 N\n0.865452 0.200024 0.654732 N\n0.954709 0.789280 0.154732 N\n0.045291 0.210720 0.845268 N\n0.920676 0.841605 0.438407 N\n0.079324 0.158395 0.561593 N\n0.903198 0.482269 0.061593 N\n0.096802 0.517731 0.938407 N\n0.647754 0.901553 0.044935 N\n0.352246 0.098447 0.955065 N\n0.356618 0.602819 0.455065 N\n0.643382 0.397181 0.544935 N\n0.626295 0.157650 0.061831 N\n0.373705 0.842350 0.938168 N\n0.595819 0.564464 0.438169 N\n0.404181 0.435536 0.561832 N\n0.588343 0.437206 0.069077 N\n0.411657 0.562794 0.930923 N\n0.868129 0.519267 0.430923 N\n0.131871 0.480733 0.569077 N\n0.369789 0.207912 0.159598 N\n0.630211 0.792088 0.840402 N\n0.548314 0.210191 0.340402 N\n0.451686 0.789809 0.659598 N\n0.200372 0.005058 0.153745 Cl\n0.799628 0.994942 0.846255 Cl\n0.351313 0.046627 0.346255 Cl\n0.648687 0.953373 0.653745 Cl\n0.816916 0.874358 0.321967 Cl\n0.183084 0.125642 0.678033 Cl\n0.052391 0.494949 0.178033 Cl\n0.947609 0.505051 0.821967 Cl\n0.892025 0.213646 0.334566 Cl\n0.107975 0.786354 0.665434 Cl\n0.379080 0.557459 0.165434 Cl\n0.620920 0.442541 0.834566 Cl\n0.593394 0.997900 0.339923 Cl\n0.406606 0.002100 0.660077 Cl\n0.157976 0.253471 0.160077 Cl\n0.842024 0.746529 0.839923 Cl\n0.572562 0.122206 0.176831 Cl\n0.427438 0.877794 0.823169 Cl\n0.445375 0.395730 0.323169 Cl\n0.554625 0.604270 0.676831 Cl\n0.124835 0.132280 0.335517 Cl\n0.875165 0.867720 0.664483 Cl\n0.296764 0.789318 0.164483 Cl\n0.703236 0.210682 0.835517 Cl\n0.697339 0.600864 0.187788 Cl\n0.302661 0.399136 0.812212 Cl\n0.913076 0.509550 0.312212 Cl\n0.086924 0.490450 0.687788 Cl\n0.598205 0.859719 0.160154 Cl\n0.401795 0.140281 0.839846 Cl\n0.199565 0.438051 0.339846 Cl\n0.800435 0.561949 0.660154 Cl\n0.907319 0.948047 0.153078 Cl\n0.092681 0.051953 0.846922 Cl\n0.294970 0.754241 0.346922 Cl\n0.705030 0.245759 0.653078 Cl\n",
"nsites": 192,
"nelements": 3,
"elements": [
"C",
"N",
"Cl"
],
"chemical_system": "C-Cl-N",
"density": 1.7893662582862995,
"density_atomic": 0.06236227632467166,
"volume": 3078.784343926222,
"volume_molar": 9.656704525420812,
"formula_full": "C72 N84 Cl36",
"formula_reduced": "C6N7Cl3",
"formula_anonymous": "A3B6C7",
"energy": -1464.1537332500002,
"energy_per_atom": -7.625800694010418,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1411.72573325,
"band_gap": 2.7037,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 1.79e-05,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:30.197000Z",
"spacegroup": 15
},
{
"id": "mp-1198217",
"created_at": "2022-09-04T14:46:15.232919Z",
"structure_string": "Zn12 H96 C16 Se20 N48 O60\n1.0\n9.089437 -0.000000 0.000000\n-0.000000 15.521566 0.000000\n0.000000 0.000000 20.955145\nZn H C Se N O\n12 96 16 20 48 60\ndirect\n0.534793 0.261230 0.900925 Zn\n0.465207 0.738770 0.400925 Zn\n0.534793 0.238770 0.099075 Zn\n0.465207 0.761230 0.599075 Zn\n0.465207 0.738770 0.099075 Zn\n0.534793 0.261230 0.599075 Zn\n0.465207 0.761230 0.900925 Zn\n0.534793 0.238770 0.400925 Zn\n0.918734 0.250000 0.000000 Zn\n0.081266 0.750000 0.500000 Zn\n0.081266 0.750000 0.000000 Zn\n0.918734 0.250000 0.500000 Zn\n0.976237 0.441778 0.645746 H\n0.023763 0.558222 0.145746 H\n0.976237 0.058222 0.354254 H\n0.023763 0.941778 0.854254 H\n0.023763 0.558222 0.354254 H\n0.976237 0.441778 0.854254 H\n0.023763 0.941778 0.645746 H\n0.976237 0.058222 0.145746 H\n0.811915 0.420485 0.689938 H\n0.188085 0.579515 0.189938 H\n0.811915 0.079515 0.310062 H\n0.188085 0.920485 0.810062 H\n0.188085 0.579515 0.310062 H\n0.811915 0.420485 0.810062 H\n0.188085 0.920485 0.689938 H\n0.811915 0.079515 0.189938 H\n0.986200 0.570056 0.584503 H\n0.013800 0.429944 0.084503 H\n0.986200 0.929944 0.415497 H\n0.013800 0.070056 0.915497 H\n0.013800 0.429944 0.415497 H\n0.986200 0.570056 0.915497 H\n0.013800 0.070056 0.584503 H\n0.986200 0.929944 0.084503 H\n0.835330 0.636030 0.581975 H\n0.164670 0.363970 0.081975 H\n0.835330 0.863970 0.418025 H\n0.164670 0.136030 0.918025 H\n0.164670 0.363970 0.418025 H\n0.835330 0.636030 0.918025 H\n0.164670 0.136030 0.581975 H\n0.835330 0.863970 0.081975 H\n0.614587 0.505269 0.681569 H\n0.385413 0.494731 0.181569 H\n0.614587 0.994731 0.318431 H\n0.385413 0.005269 0.818431 H\n0.385413 0.494731 0.318431 H\n0.614587 0.505269 0.818431 H\n0.385413 0.005269 0.681569 H\n0.614587 0.994731 0.181569 H\n0.607920 0.588492 0.625694 H\n0.392080 0.411508 0.125694 H\n0.607920 0.911508 0.374306 H\n0.392080 0.088492 0.874306 H\n0.392080 0.411508 0.374306 H\n0.607920 0.588492 0.874306 H\n0.392080 0.088492 0.625694 H\n0.607920 0.911508 0.125694 H\n0.214496 0.238595 0.791886 H\n0.785504 0.761405 0.291886 H\n0.214496 0.261405 0.208114 H\n0.785504 0.738595 0.708114 H\n0.785504 0.761405 0.208114 H\n0.214496 0.238595 0.708114 H\n0.785504 0.738595 0.791886 H\n0.214496 0.261405 0.291886 H\n0.824433 0.243653 0.806163 H\n0.175567 0.756347 0.306163 H\n0.824433 0.256347 0.193837 H\n0.175567 0.743653 0.693837 H\n0.175567 0.756347 0.193837 H\n0.824433 0.243653 0.693837 H\n0.175567 0.743653 0.806163 H\n0.824433 0.256347 0.306163 H\n0.991191 0.246665 0.848361 H\n0.008809 0.753335 0.348361 H\n0.991191 0.253335 0.151639 H\n0.008809 0.746665 0.651639 H\n0.008809 0.753335 0.151639 H\n0.991191 0.246665 0.651639 H\n0.008809 0.746665 0.848361 H\n0.991191 0.253335 0.348361 H\n0.202332 0.412580 0.793066 H\n0.797668 0.587420 0.293066 H\n0.202332 0.087420 0.206934 H\n0.797668 0.912580 0.706934 H\n0.797668 0.587420 0.206934 H\n0.202332 0.412580 0.706934 H\n0.797668 0.912580 0.793066 H\n0.202332 0.087420 0.293066 H\n0.279706 0.526843 0.654127 H\n0.720294 0.473157 0.154127 H\n0.279706 0.973157 0.345873 H\n0.720294 0.026843 0.845873 H\n0.720294 0.473157 0.345873 H\n0.279706 0.526843 0.845873 H\n0.720294 0.026843 0.654127 H\n0.279706 0.973157 0.154127 H\n0.345471 0.620749 0.692687 H\n0.654529 0.379251 0.192687 H\n0.345471 0.879251 0.307313 H\n0.654529 0.120749 0.807313 H\n0.654529 0.379251 0.307313 H\n0.345471 0.620749 0.807313 H\n0.654529 0.120749 0.692687 H\n0.345471 0.879251 0.192687 H\n0.806973 0.527955 0.635984 C\n0.193027 0.472045 0.135984 C\n0.806973 0.972045 0.364016 C\n0.193027 0.027955 0.864016 C\n0.193027 0.472045 0.364016 C\n0.806973 0.527955 0.864016 C\n0.193027 0.027955 0.635984 C\n0.806973 0.972045 0.135984 C\n0.009931 0.237897 0.750000 C\n0.990069 0.762103 0.250000 C\n0.009931 0.262103 0.250000 C\n0.990069 0.737897 0.750000 C\n0.287598 0.518247 0.750000 C\n0.712402 0.481753 0.250000 C\n0.287598 0.981753 0.250000 C\n0.712402 0.018247 0.750000 C\n0.211662 0.343426 0.930360 Se\n0.788338 0.656574 0.430360 Se\n0.211662 0.156574 0.069640 Se\n0.788338 0.843426 0.569640 Se\n0.788338 0.656574 0.069640 Se\n0.211662 0.343426 0.569640 Se\n0.788338 0.843426 0.930360 Se\n0.211662 0.156574 0.430360 Se\n0.668806 0.101593 0.987180 Se\n0.331194 0.898407 0.487180 Se\n0.668806 0.398407 0.012820 Se\n0.331194 0.601593 0.512820 Se\n0.331194 0.898407 0.012820 Se\n0.668806 0.101593 0.512820 Se\n0.331194 0.601593 0.987180 Se\n0.668806 0.398407 0.487180 Se\n0.541361 0.303709 0.750000 Se\n0.458639 0.696291 0.250000 Se\n0.541361 0.196291 0.250000 Se\n0.458639 0.803709 0.750000 Se\n0.874085 0.460734 0.662181 N\n0.125915 0.539266 0.162181 N\n0.874085 0.039266 0.337819 N\n0.125915 0.960734 0.837819 N\n0.125915 0.539266 0.337819 N\n0.874085 0.460734 0.837819 N\n0.125915 0.960734 0.662181 N\n0.874085 0.039266 0.162181 N\n0.875824 0.576418 0.591693 N\n0.124176 0.423582 0.091693 N\n0.875824 0.923582 0.408307 N\n0.124176 0.076418 0.908307 N\n0.124176 0.423582 0.408307 N\n0.875824 0.576418 0.908307 N\n0.124176 0.076418 0.591693 N\n0.875824 0.923582 0.091693 N\n0.669430 0.548685 0.653872 N\n0.330570 0.451315 0.153871 N\n0.669430 0.951315 0.346129 N\n0.330570 0.048685 0.846128 N\n0.330570 0.451315 0.346129 N\n0.669430 0.548685 0.846128 N\n0.330570 0.048685 0.653872 N\n0.669430 0.951315 0.153871 N\n0.157920 0.233337 0.750000 N\n0.842080 0.766663 0.250000 N\n0.157920 0.266663 0.250000 N\n0.842080 0.733337 0.750000 N\n0.937257 0.239442 0.805403 N\n0.062743 0.760558 0.305403 N\n0.937257 0.260558 0.194597 N\n0.062743 0.739442 0.694597 N\n0.062743 0.760558 0.194597 N\n0.937257 0.239442 0.694597 N\n0.062743 0.739442 0.805403 N\n0.937257 0.260558 0.305403 N\n0.230999 0.438907 0.750000 N\n0.769001 0.561093 0.250000 N\n0.230999 0.061093 0.250000 N\n0.769001 0.938907 0.750000 N\n0.318991 0.556511 0.694231 N\n0.681009 0.443489 0.194231 N\n0.318991 0.943489 0.305769 N\n0.681009 0.056511 0.805769 N\n0.681009 0.443489 0.305769 N\n0.318991 0.556511 0.805769 N\n0.681009 0.056511 0.694231 N\n0.318991 0.943489 0.194231 N\n0.527673 0.146851 0.942168 O\n0.472327 0.853149 0.442168 O\n0.527673 0.353149 0.057832 O\n0.472327 0.646851 0.557832 O\n0.472327 0.853149 0.057832 O\n0.527673 0.146851 0.557832 O\n0.472327 0.646851 0.942168 O\n0.527673 0.353149 0.442168 O\n0.618247 0.243292 0.812803 O\n0.381753 0.756708 0.312803 O\n0.618247 0.256708 0.187197 O\n0.381753 0.743292 0.687197 O\n0.381753 0.756708 0.187197 O\n0.618247 0.243292 0.687197 O\n0.381753 0.743292 0.812803 O\n0.618247 0.256708 0.312803 O\n0.324488 0.283068 0.879630 O\n0.675512 0.716932 0.379630 O\n0.324488 0.216932 0.120370 O\n0.675512 0.783068 0.620370 O\n0.675512 0.716932 0.120370 O\n0.324488 0.283068 0.620370 O\n0.675512 0.783068 0.879630 O\n0.324488 0.216932 0.379630 O\n0.653286 0.352660 0.938511 O\n0.346714 0.647340 0.438511 O\n0.653286 0.147340 0.061489 O\n0.346714 0.852660 0.561489 O\n0.346714 0.647340 0.061489 O\n0.653286 0.352660 0.561489 O\n0.346714 0.852660 0.938511 O\n0.653286 0.147340 0.438511 O\n0.825813 0.150300 0.957265 O\n0.174187 0.849700 0.457265 O\n0.825813 0.349700 0.042735 O\n0.174187 0.650300 0.542735 O\n0.174187 0.849700 0.042735 O\n0.825813 0.150300 0.542735 O\n0.174187 0.650300 0.957265 O\n0.825813 0.349700 0.457265 O\n0.057431 0.276676 0.927764 O\n0.942569 0.723324 0.427764 O\n0.057431 0.223324 0.072236 O\n0.942569 0.776676 0.572236 O\n0.942569 0.723324 0.072236 O\n0.057431 0.276676 0.572236 O\n0.942569 0.776676 0.927764 O\n0.057431 0.223324 0.427764 O\n0.162316 0.428130 0.883419 O\n0.837684 0.571870 0.383419 O\n0.162316 0.071870 0.116581 O\n0.837684 0.928130 0.616581 O\n0.837684 0.571870 0.116581 O\n0.162316 0.428130 0.616581 O\n0.837684 0.928130 0.883419 O\n0.162316 0.071870 0.383419 O\n0.642002 0.395810 0.750000 O\n0.357998 0.604190 0.250000 O\n0.642002 0.104190 0.250000 O\n0.357998 0.895810 0.750000 O\n",
"nsites": 252,
"nelements": 6,
"elements": [
"Zn",
"H",
"C",
"Se",
"N",
"O"
],
"chemical_system": "C-H-N-O-Se-Zn",
"density": 2.406965573389977,
"density_atomic": 0.08523880464661832,
"volume": 2956.3999758647205,
"volume_molar": 7.0650225386976,
"formula_full": "Zn12 H96 C16 Se20 N48 O60",
"formula_reduced": "Zn3H24C4Se5(N4O5)3",
"formula_anonymous": "A3B4C5D12E15F24",
"energy": -1467.51824908,
"energy_per_atom": -5.823485115396825,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1408.97024908,
"band_gap": 4.199,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:31.524000Z",
"spacegroup": 57
}
]
}