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&page=12183",
"previous": "https://simmate.org/third-parties/MatprojStructure/?format=api&ordering=-energy&page=12181",
"results": [
{
"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-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-600083",
"created_at": "2022-09-04T14:44:40.720439Z",
"structure_string": "Si60 O120\n1.0\n7.627858 0.000000 0.000000\n0.000000 18.274276 0.000000\n0.000000 0.000000 26.114808\nSi O\n60 120\ndirect\n0.296739 0.416442 0.912448 Si\n0.796739 0.083558 0.087552 Si\n0.203261 0.916442 0.087552 Si\n0.703261 0.583558 0.912448 Si\n0.203261 0.083558 0.087552 Si\n0.703261 0.416442 0.912448 Si\n0.296739 0.583558 0.912448 Si\n0.796739 0.916442 0.087552 Si\n0.297237 0.225381 0.144310 Si\n0.797237 0.274619 0.855690 Si\n0.202763 0.725381 0.855690 Si\n0.702763 0.774619 0.144310 Si\n0.202763 0.274619 0.855690 Si\n0.702763 0.225381 0.144310 Si\n0.297237 0.774619 0.144310 Si\n0.797237 0.725381 0.855690 Si\n0.295605 0.308803 0.246379 Si\n0.795605 0.191197 0.753621 Si\n0.204395 0.808803 0.753621 Si\n0.704395 0.691197 0.246379 Si\n0.204395 0.191197 0.753621 Si\n0.704395 0.308803 0.246379 Si\n0.295605 0.691197 0.246379 Si\n0.795605 0.808803 0.753621 Si\n0.204889 0.304829 0.361475 Si\n0.704889 0.195171 0.638525 Si\n0.295111 0.804829 0.638525 Si\n0.795111 0.695171 0.361475 Si\n0.295111 0.195171 0.638525 Si\n0.795111 0.304829 0.361475 Si\n0.204889 0.695171 0.361475 Si\n0.704889 0.804829 0.638525 Si\n0.295732 0.196148 0.452511 Si\n0.795732 0.303852 0.547489 Si\n0.204268 0.696148 0.547489 Si\n0.704268 0.803852 0.452511 Si\n0.204268 0.303852 0.547489 Si\n0.704268 0.196148 0.452511 Si\n0.295732 0.803852 0.452511 Si\n0.795732 0.696148 0.547489 Si\n0.000000 0.415233 0.995803 Si\n0.500000 0.084767 0.004197 Si\n0.500000 0.915233 0.004197 Si\n0.000000 0.584767 0.995803 Si\n0.000000 0.328946 0.102062 Si\n0.500000 0.171054 0.897938 Si\n0.500000 0.828946 0.897938 Si\n0.000000 0.671054 0.102062 Si\n0.000000 0.412962 0.204164 Si\n0.500000 0.087038 0.795836 Si\n0.500000 0.912962 0.795836 Si\n0.000000 0.587038 0.204164 Si\n0.500000 0.414427 0.397063 Si\n0.000000 0.085573 0.602937 Si\n0.000000 0.914427 0.602937 Si\n0.500000 0.585573 0.397063 Si\n0.500000 0.414629 0.520731 Si\n0.000000 0.085371 0.479269 Si\n0.000000 0.914629 0.479269 Si\n0.500000 0.585371 0.520731 Si\n0.825636 0.398957 0.961691 O\n0.325636 0.101043 0.038309 O\n0.674364 0.898957 0.038309 O\n0.174364 0.601043 0.961691 O\n0.674364 0.101043 0.038309 O\n0.174364 0.398957 0.961691 O\n0.825636 0.601043 0.961691 O\n0.325636 0.898957 0.038309 O\n0.000000 0.361137 0.044667 O\n0.500000 0.138863 0.955333 O\n0.500000 0.861137 0.955333 O\n0.000000 0.638863 0.044667 O\n0.000000 0.500000 0.015001 O\n0.500000 0.000000 0.984999 O\n0.825620 0.278809 0.110148 O\n0.325620 0.221191 0.889852 O\n0.674380 0.778809 0.889852 O\n0.174380 0.721191 0.110148 O\n0.674380 0.221191 0.889852 O\n0.174380 0.278809 0.110148 O\n0.825620 0.721191 0.110148 O\n0.325620 0.778809 0.889852 O\n0.000000 0.396355 0.142904 O\n0.500000 0.103645 0.857096 O\n0.500000 0.896355 0.857096 O\n0.000000 0.603645 0.142904 O\n0.824522 0.378207 0.230104 O\n0.324522 0.121793 0.769896 O\n0.675478 0.878207 0.769896 O\n0.175478 0.621793 0.230104 O\n0.675478 0.121793 0.769896 O\n0.175478 0.378207 0.230104 O\n0.824522 0.621793 0.230104 O\n0.324522 0.878207 0.769896 O\n0.000000 0.500000 0.214112 O\n0.500000 0.000000 0.785888 O\n0.500000 0.406671 0.929746 O\n0.000000 0.093329 0.070254 O\n0.000000 0.906671 0.070254 O\n0.500000 0.593329 0.929746 O\n0.252473 0.359893 0.865999 O\n0.752473 0.140107 0.134001 O\n0.247527 0.859893 0.134001 O\n0.747527 0.640107 0.865999 O\n0.247527 0.140107 0.134001 O\n0.747527 0.359893 0.865999 O\n0.252473 0.640107 0.865999 O\n0.752473 0.859893 0.134001 O\n0.262874 0.500000 0.892562 O\n0.762874 0.000000 0.107438 O\n0.237126 0.000000 0.107438 O\n0.737126 0.500000 0.892562 O\n0.270524 0.242548 0.205164 O\n0.770524 0.257452 0.794836 O\n0.229476 0.742548 0.794836 O\n0.729476 0.757452 0.205164 O\n0.229476 0.257452 0.794836 O\n0.729476 0.242548 0.205164 O\n0.270524 0.757452 0.205164 O\n0.770524 0.742548 0.794836 O\n0.500000 0.239988 0.128071 O\n0.000000 0.260012 0.871929 O\n0.000000 0.739988 0.871929 O\n0.500000 0.760012 0.128071 O\n0.500000 0.334566 0.247995 O\n0.000000 0.165434 0.752005 O\n0.000000 0.834566 0.752005 O\n0.500000 0.665434 0.247995 O\n0.235535 0.279365 0.302362 O\n0.735535 0.220635 0.697638 O\n0.264465 0.779365 0.697638 O\n0.764465 0.720635 0.302362 O\n0.264465 0.220635 0.697638 O\n0.764465 0.279365 0.302362 O\n0.235535 0.720635 0.302362 O\n0.735535 0.779365 0.697638 O\n0.324893 0.376116 0.373783 O\n0.824893 0.123884 0.626217 O\n0.175107 0.876116 0.626217 O\n0.675107 0.623884 0.373783 O\n0.175107 0.123884 0.626217 O\n0.675107 0.376116 0.373783 O\n0.324893 0.623884 0.373783 O\n0.824893 0.876116 0.626217 O\n0.500000 0.500000 0.380803 O\n0.000000 0.000000 0.619197 O\n0.500000 0.406021 0.458719 O\n0.000000 0.093979 0.541281 O\n0.000000 0.906021 0.541281 O\n0.500000 0.593979 0.458719 O\n0.325293 0.376358 0.544327 O\n0.825293 0.123642 0.455673 O\n0.174707 0.876358 0.455673 O\n0.674707 0.623642 0.544327 O\n0.174707 0.123642 0.455673 O\n0.674707 0.376358 0.544327 O\n0.325293 0.623642 0.544327 O\n0.825293 0.876358 0.455673 O\n0.500000 0.500000 0.536837 O\n0.000000 0.000000 0.463163 O\n0.259589 0.237612 0.398511 O\n0.759589 0.262388 0.601489 O\n0.240411 0.737612 0.601489 O\n0.740411 0.762388 0.398511 O\n0.240411 0.262388 0.601489 O\n0.740411 0.237612 0.398511 O\n0.259589 0.762388 0.398511 O\n0.759589 0.737612 0.601489 O\n0.000000 0.326075 0.370295 O\n0.500000 0.173925 0.629705 O\n0.500000 0.826075 0.629705 O\n0.000000 0.673925 0.370295 O\n0.500000 0.171612 0.455567 O\n0.000000 0.328388 0.544433 O\n0.000000 0.671612 0.544433 O\n0.500000 0.828388 0.455567 O\n0.250000 0.250000 0.500000 O\n0.750000 0.250000 0.500000 O\n0.250000 0.750000 0.500000 O\n0.750000 0.750000 0.500000 O\n",
"nsites": 180,
"nelements": 2,
"elements": [
"Si",
"O"
],
"chemical_system": "O-Si",
"density": 1.6444918937616182,
"density_atomic": 0.04944733482623824,
"volume": 3640.2366403069836,
"volume_molar": 12.178898582021192,
"formula_full": "Si60 O120",
"formula_reduced": "SiO2",
"formula_anonymous": "AB2",
"energy": -1504.73031437,
"energy_per_atom": -8.359612857611111,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1422.29031437,
"band_gap": 5.5983,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0002955,
"is_theoretical": true,
"updated_at": "2021-11-28T01:37:04.046000Z",
"spacegroup": 59
},
{
"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-1202086",
"created_at": "2022-09-04T14:45:35.692831Z",
"structure_string": "Mg12 H172 C48 O48 F4\n1.0\n11.043723 0.000000 0.000000\n0.000000 12.313531 0.000000\n-2.816632 0.000000 20.595264\nMg H C O F\n12 172 48 48 4\ndirect\n0.371515 0.001822 0.536639 Mg\n0.628485 0.501822 0.963361 Mg\n0.628485 0.998178 0.463361 Mg\n0.371515 0.498178 0.036639 Mg\n0.604219 0.150673 0.586584 Mg\n0.395781 0.650673 0.913416 Mg\n0.395781 0.849327 0.413416 Mg\n0.604219 0.349327 0.086584 Mg\n0.618970 0.892725 0.603680 Mg\n0.381030 0.392725 0.896320 Mg\n0.381030 0.107275 0.396320 Mg\n0.618970 0.607275 0.103680 Mg\n0.103014 0.871653 0.563620 H\n0.896986 0.371653 0.936380 H\n0.896986 0.128347 0.436380 H\n0.103014 0.628347 0.063620 H\n0.174490 0.766915 0.614731 H\n0.825510 0.266915 0.885269 H\n0.825510 0.233085 0.385269 H\n0.174490 0.733085 0.114731 H\n0.182480 0.904971 0.641242 H\n0.817520 0.404971 0.858758 H\n0.817520 0.095029 0.358758 H\n0.182480 0.595029 0.141242 H\n0.163950 0.086729 0.617815 H\n0.836050 0.586729 0.882185 H\n0.836050 0.913271 0.382185 H\n0.163950 0.413271 0.117815 H\n0.166901 0.229954 0.606986 H\n0.833099 0.729954 0.893014 H\n0.833099 0.770046 0.393014 H\n0.166901 0.270046 0.106986 H\n0.086601 0.145731 0.545762 H\n0.913399 0.645731 0.954238 H\n0.913399 0.854269 0.454238 H\n0.086601 0.354269 0.045762 H\n0.398146 0.964257 0.686874 H\n0.601854 0.464257 0.813126 H\n0.601854 0.035743 0.313126 H\n0.398146 0.535743 0.186874 H\n0.539354 0.027460 0.718154 H\n0.460646 0.527460 0.781846 H\n0.460646 0.972540 0.281846 H\n0.539354 0.472540 0.218154 H\n0.413454 0.108906 0.683329 H\n0.586546 0.608906 0.816671 H\n0.586546 0.891094 0.316671 H\n0.413454 0.391094 0.183329 H\n0.874038 0.964407 0.605142 H\n0.125962 0.464407 0.894858 H\n0.125962 0.035593 0.394858 H\n0.874038 0.535593 0.105142 H\n0.871911 0.008607 0.523376 H\n0.128089 0.508607 0.976624 H\n0.128089 0.991393 0.476624 H\n0.871911 0.491393 0.023376 H\n0.865286 0.105663 0.586498 H\n0.134714 0.605663 0.913502 H\n0.134714 0.894337 0.413502 H\n0.865286 0.394337 0.086498 H\n0.419997 0.376016 0.526418 H\n0.580003 0.876016 0.973582 H\n0.580003 0.623984 0.473582 H\n0.419997 0.123984 0.026418 H\n0.377158 0.407731 0.604718 H\n0.622842 0.907731 0.895282 H\n0.622842 0.592269 0.395282 H\n0.377158 0.092269 0.104718 H\n0.533913 0.411777 0.591913 H\n0.466087 0.911777 0.908087 H\n0.466087 0.588223 0.408087 H\n0.533913 0.088223 0.091913 H\n0.868565 0.303676 0.565915 H\n0.131435 0.803676 0.934085 H\n0.131435 0.696324 0.434085 H\n0.868565 0.196324 0.065915 H\n0.795759 0.378010 0.496988 H\n0.204241 0.878010 0.003012 H\n0.204241 0.621990 0.503012 H\n0.795759 0.121990 0.996988 H\n0.748545 0.396934 0.575140 H\n0.251455 0.896934 0.924860 H\n0.251455 0.603066 0.424860 H\n0.748545 0.103066 0.075140 H\n0.650535 0.253560 0.755927 H\n0.349465 0.753560 0.744073 H\n0.349465 0.746440 0.244073 H\n0.650535 0.246440 0.255927 H\n0.778886 0.321571 0.729861 H\n0.221114 0.821571 0.770139 H\n0.221114 0.678429 0.270139 H\n0.778886 0.178429 0.229861 H\n0.628764 0.338744 0.686547 H\n0.371236 0.838744 0.813453 H\n0.371236 0.661256 0.313453 H\n0.628764 0.161256 0.186547 H\n0.798269 0.667456 0.630150 H\n0.201731 0.167456 0.869850 H\n0.201731 0.332544 0.369850 H\n0.798269 0.832544 0.130150 H\n0.836491 0.647849 0.550294 H\n0.163509 0.147849 0.949706 H\n0.163509 0.352151 0.449706 H\n0.836491 0.852151 0.050294 H\n0.905283 0.756263 0.599898 H\n0.094717 0.256263 0.900102 H\n0.094717 0.243737 0.400102 H\n0.905283 0.743737 0.099898 H\n0.568167 0.634222 0.658075 H\n0.431833 0.134222 0.841925 H\n0.431833 0.365778 0.341925 H\n0.568167 0.865778 0.158075 H\n0.404813 0.635704 0.641313 H\n0.595187 0.135704 0.858687 H\n0.595187 0.364296 0.358687 H\n0.404813 0.864296 0.141313 H\n0.495167 0.640813 0.576021 H\n0.504833 0.140813 0.923979 H\n0.504833 0.359187 0.423979 H\n0.495167 0.859187 0.076021 H\n0.805638 0.767527 0.752472 H\n0.194362 0.267527 0.747528 H\n0.194362 0.232473 0.247528 H\n0.805638 0.732473 0.252472 H\n0.712174 0.862342 0.788927 H\n0.287826 0.362342 0.711073 H\n0.287826 0.137658 0.211073 H\n0.712174 0.637658 0.288927 H\n0.642470 0.764871 0.732737 H\n0.357530 0.264871 0.767263 H\n0.357530 0.235129 0.267263 H\n0.642470 0.735129 0.232737 H\n0.981794 0.138708 0.709093 H\n0.018206 0.638708 0.790907 H\n0.018206 0.861292 0.290907 H\n0.981794 0.361292 0.209093 H\n0.008200 0.085522 0.789430 H\n0.991800 0.585522 0.710570 H\n0.991800 0.914478 0.210570 H\n0.008200 0.414478 0.289430 H\n0.003575 0.996455 0.721350 H\n0.996425 0.496455 0.778650 H\n0.996425 0.003545 0.278650 H\n0.003575 0.503545 0.221350 H\n0.987476 0.028976 0.917860 H\n0.012524 0.528976 0.582140 H\n0.012524 0.971024 0.082140 H\n0.987476 0.471024 0.417860 H\n0.877371 0.937217 0.942298 H\n0.122629 0.437217 0.557702 H\n0.122629 0.062783 0.057702 H\n0.877371 0.562783 0.442298 H\n0.932810 0.918028 0.866498 H\n0.067190 0.418028 0.633502 H\n0.067190 0.081972 0.133502 H\n0.932810 0.581972 0.366498 H\n0.383578 0.214642 0.582124 H\n0.616422 0.714642 0.917876 H\n0.616422 0.785358 0.417876 H\n0.383578 0.285358 0.082124 H\n0.702680 0.211067 0.487115 H\n0.297320 0.711067 0.012885 H\n0.297320 0.788933 0.512885 H\n0.702680 0.288933 0.987115 H\n0.766056 0.131784 0.701224 H\n0.233944 0.631784 0.798776 H\n0.233944 0.868216 0.298776 H\n0.766056 0.368216 0.201224 H\n0.729109 0.804762 0.515334 H\n0.270891 0.304762 0.984666 H\n0.270891 0.195238 0.484666 H\n0.729109 0.695238 0.015334 H\n0.407818 0.813571 0.609968 H\n0.592182 0.313571 0.890032 H\n0.592182 0.186429 0.390032 H\n0.407818 0.686429 0.109968 H\n0.779138 0.962110 0.711177 H\n0.220862 0.462110 0.788823 H\n0.220862 0.037890 0.288823 H\n0.779138 0.537890 0.211177 H\n0.814171 0.052894 0.823727 H\n0.185829 0.552894 0.676273 H\n0.185829 0.947106 0.176273 H\n0.814171 0.447106 0.323727 H\n0.184567 0.851500 0.598678 C\n0.815433 0.351500 0.901322 C\n0.815433 0.148500 0.401322 C\n0.184567 0.648500 0.098678 C\n0.170135 0.151358 0.581626 C\n0.829865 0.651358 0.918374 C\n0.829865 0.848642 0.418374 C\n0.170135 0.348642 0.081626 C\n0.461059 0.031108 0.679151 C\n0.538941 0.531108 0.820849 C\n0.538941 0.968892 0.320849 C\n0.461059 0.468892 0.179151 C\n0.834257 0.024494 0.569000 C\n0.165743 0.524494 0.931000 C\n0.165743 0.975506 0.431000 C\n0.834257 0.475506 0.069000 C\n0.446598 0.368670 0.579221 C\n0.553402 0.868670 0.920779 C\n0.553402 0.631330 0.420779 C\n0.446598 0.131330 0.079221 C\n0.780836 0.336842 0.542174 C\n0.219164 0.836842 0.957826 C\n0.219164 0.663158 0.457826 C\n0.780836 0.163158 0.042174 C\n0.691651 0.280202 0.713134 C\n0.308349 0.780202 0.786866 C\n0.308349 0.719798 0.286866 C\n0.691651 0.219798 0.213134 C\n0.820389 0.709463 0.586473 C\n0.179611 0.209463 0.913527 C\n0.179611 0.290537 0.413527 C\n0.820389 0.790537 0.086473 C\n0.489309 0.667574 0.626076 C\n0.510691 0.167574 0.873924 C\n0.510691 0.332426 0.373924 C\n0.489309 0.832426 0.126076 C\n0.722327 0.817993 0.743975 C\n0.277673 0.317993 0.756025 C\n0.277673 0.182007 0.256025 C\n0.722327 0.682007 0.243975 C\n0.961330 0.069546 0.739904 C\n0.038670 0.569546 0.760096 C\n0.038670 0.930454 0.260096 C\n0.961330 0.430454 0.239904 C\n0.905697 0.979827 0.900235 C\n0.094303 0.479827 0.599765 C\n0.094303 0.020173 0.099765 C\n0.905697 0.520173 0.400235 C\n0.294195 0.865019 0.570674 O\n0.705805 0.365019 0.929326 O\n0.705805 0.134981 0.429326 O\n0.294195 0.634981 0.070674 O\n0.277752 0.141924 0.551535 O\n0.722248 0.641924 0.948465 O\n0.722248 0.858076 0.448465 O\n0.277752 0.358076 0.051535 O\n0.501854 0.021799 0.617113 O\n0.498146 0.521799 0.882887 O\n0.498146 0.978201 0.382887 O\n0.501854 0.478201 0.117113 O\n0.704272 0.018305 0.559759 O\n0.295728 0.518305 0.940241 O\n0.295728 0.981695 0.440241 O\n0.704272 0.481695 0.059759 O\n0.462708 0.257295 0.598473 O\n0.537292 0.757295 0.901527 O\n0.537292 0.742705 0.401527 O\n0.462708 0.242705 0.098473 O\n0.690137 0.254381 0.528680 O\n0.309863 0.754381 0.971320 O\n0.309863 0.745619 0.471320 O\n0.690137 0.245619 0.028680 O\n0.710569 0.190796 0.671854 O\n0.289431 0.690796 0.828146 O\n0.289431 0.809204 0.328146 O\n0.710569 0.309204 0.171854 O\n0.720006 0.776951 0.561652 O\n0.279994 0.276951 0.938348 O\n0.279994 0.223049 0.438348 O\n0.720006 0.723049 0.061652 O\n0.491705 0.783742 0.631280 O\n0.508295 0.283742 0.868720 O\n0.508295 0.216258 0.368720 O\n0.491705 0.716258 0.131280 O\n0.728786 0.892173 0.691643 O\n0.271214 0.392173 0.808357 O\n0.271214 0.107827 0.308357 O\n0.728786 0.607827 0.191643 O\n0.833902 0.056387 0.740767 O\n0.166098 0.556387 0.759233 O\n0.166098 0.943613 0.259233 O\n0.833902 0.443613 0.240767 O\n0.806841 0.045068 0.870793 O\n0.193159 0.545068 0.629207 O\n0.193159 0.954932 0.129207 O\n0.806841 0.454932 0.370793 O\n0.506546 0.895809 0.507391 F\n0.493454 0.395809 0.992609 F\n0.493454 0.104191 0.492609 F\n0.506546 0.604191 0.007391 F\n",
"nsites": 284,
"nelements": 5,
"elements": [
"Mg",
"H",
"C",
"O",
"F"
],
"chemical_system": "C-F-H-Mg-O",
"density": 1.1179209640580898,
"density_atomic": 0.10140348094336138,
"volume": 2800.6928101277645,
"volume_molar": 5.938790960601884,
"formula_full": "Mg12 H172 C48 O48 F4",
"formula_reduced": "Mg3H43C12O12F",
"formula_anonymous": "AB3C12D12E43",
"energy": -1508.56914696,
"energy_per_atom": -5.311863193521126,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1473.74514696,
"band_gap": 4.467,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.5195999,
"is_theoretical": false,
"updated_at": "2021-11-28T01:37:01.963000Z",
"spacegroup": 14
},
{
"id": "mp-1196671",
"created_at": "2022-09-04T14:40:39.562934Z",
"structure_string": "Li4 Zn4 Si8 H188 C68 N16\n1.0\n9.980764 0.000000 -1.873681\n0.000000 14.249683 0.000000\n0.030418 0.000000 21.664825\nLi Zn Si H C N\n4 4 8 188 68 16\ndirect\n0.275871 0.024353 0.815460 Li\n0.724129 0.524353 0.684540 Li\n0.724129 0.975647 0.184540 Li\n0.275871 0.475647 0.315460 Li\n0.248626 0.848008 0.890485 Zn\n0.751374 0.348008 0.609515 Zn\n0.751374 0.151992 0.109515 Zn\n0.248626 0.651992 0.390485 Zn\n0.064553 0.769063 0.983852 Si\n0.935447 0.269063 0.516148 Si\n0.935447 0.230937 0.016148 Si\n0.064553 0.730937 0.483852 Si\n0.325440 0.667655 0.973579 Si\n0.674560 0.167655 0.526421 Si\n0.674560 0.332345 0.026421 Si\n0.325440 0.832345 0.473579 Si\n0.178723 0.768357 0.779323 H\n0.821277 0.268357 0.720677 H\n0.821277 0.231643 0.220677 H\n0.178723 0.731643 0.279323 H\n0.302744 0.853575 0.773195 H\n0.697256 0.353575 0.726805 H\n0.697256 0.146425 0.226805 H\n0.302744 0.646425 0.273195 H\n0.348809 0.744670 0.810602 H\n0.651191 0.244670 0.689398 H\n0.651191 0.255330 0.189398 H\n0.348809 0.755330 0.310602 H\n0.274695 0.980891 0.973288 H\n0.725305 0.480891 0.526712 H\n0.725305 0.019109 0.026712 H\n0.274695 0.519109 0.473288 H\n0.361018 0.020713 0.915480 H\n0.638982 0.520713 0.584520 H\n0.638982 0.979287 0.084520 H\n0.361018 0.479287 0.415480 H\n0.182752 0.031251 0.904926 H\n0.817248 0.531251 0.595074 H\n0.817248 0.968749 0.095074 H\n0.182752 0.468749 0.404926 H\n0.911710 0.816861 0.884031 H\n0.088290 0.316861 0.615969 H\n0.088290 0.183139 0.115969 H\n0.911710 0.683139 0.384031 H\n0.848362 0.852224 0.951863 H\n0.151638 0.352224 0.548137 H\n0.151638 0.147776 0.048137 H\n0.848362 0.647776 0.451863 H\n0.978887 0.917981 0.927562 H\n0.021113 0.417981 0.572438 H\n0.021113 0.082019 0.072438 H\n0.978887 0.582019 0.427562 H\n0.028940 0.607394 0.026486 H\n0.971060 0.107394 0.473514 H\n0.971060 0.392606 0.973514 H\n0.028940 0.892606 0.526486 H\n0.878142 0.673647 0.012805 H\n0.121858 0.173647 0.487195 H\n0.121858 0.326353 0.987195 H\n0.878142 0.826353 0.512805 H\n0.937749 0.620905 0.948885 H\n0.062251 0.120905 0.551115 H\n0.062251 0.379095 0.051115 H\n0.937749 0.879095 0.448885 H\n0.154234 0.891772 0.063541 H\n0.845766 0.391772 0.436459 H\n0.845766 0.108228 0.936459 H\n0.154234 0.608228 0.563541 H\n0.997501 0.848375 0.076789 H\n0.002499 0.348375 0.423211 H\n0.002499 0.151625 0.923211 H\n0.997501 0.651625 0.576789 H\n0.146062 0.780582 0.100583 H\n0.853938 0.280582 0.399417 H\n0.853938 0.219418 0.899417 H\n0.146062 0.719418 0.600583 H\n0.524750 0.775487 0.980495 H\n0.475250 0.275487 0.519505 H\n0.475250 0.224513 0.019505 H\n0.524750 0.724513 0.480495 H\n0.571231 0.654932 0.977682 H\n0.428769 0.154932 0.522318 H\n0.428769 0.345068 0.022318 H\n0.571231 0.845068 0.477682 H\n0.494348 0.713700 0.907880 H\n0.505652 0.213700 0.592120 H\n0.505652 0.286300 0.092120 H\n0.494348 0.786300 0.407880 H\n0.277481 0.565667 0.877840 H\n0.722519 0.065667 0.622160 H\n0.722519 0.434333 0.122160 H\n0.277481 0.934333 0.377840 H\n0.374413 0.503955 0.942105 H\n0.625587 0.003955 0.557895 H\n0.625587 0.496045 0.057895 H\n0.374413 0.996045 0.442105 H\n0.199488 0.519432 0.938782 H\n0.800512 0.019432 0.561218 H\n0.800512 0.480568 0.061219 H\n0.199488 0.980568 0.438781 H\n0.261552 0.598687 0.070758 H\n0.738448 0.098687 0.429242 H\n0.738448 0.401313 0.929242 H\n0.261552 0.901313 0.570758 H\n0.434441 0.580953 0.070320 H\n0.565559 0.080953 0.429680 H\n0.565559 0.419047 0.929680 H\n0.434441 0.919047 0.570320 H\n0.376434 0.692885 0.090707 H\n0.623566 0.192885 0.409293 H\n0.623566 0.307115 0.909293 H\n0.376434 0.807115 0.590707 H\n0.994277 0.982353 0.649541 H\n0.005723 0.482353 0.850459 H\n0.005723 0.017647 0.350459 H\n0.994277 0.517647 0.149541 H\n0.172605 0.971624 0.662456 H\n0.827395 0.471624 0.837544 H\n0.827395 0.028376 0.337544 H\n0.172605 0.528376 0.162456 H\n0.077368 0.896262 0.703194 H\n0.922632 0.396262 0.796806 H\n0.922632 0.103738 0.296806 H\n0.077368 0.603738 0.203194 H\n0.975678 0.952923 0.784702 H\n0.024322 0.452923 0.715298 H\n0.024322 0.047077 0.215298 H\n0.975678 0.547077 0.284702 H\n0.985436 0.073082 0.807399 H\n0.014564 0.573082 0.692601 H\n0.014564 0.926918 0.192601 H\n0.985436 0.426918 0.307399 H\n0.886957 0.040007 0.733614 H\n0.113043 0.540007 0.766386 H\n0.113043 0.959993 0.266386 H\n0.886957 0.459993 0.233614 H\n0.180026 0.128124 0.680919 H\n0.819974 0.628124 0.819081 H\n0.819974 0.871876 0.319081 H\n0.180026 0.371876 0.180919 H\n0.011478 0.154343 0.685246 H\n0.988522 0.654343 0.814754 H\n0.988522 0.845657 0.314754 H\n0.011478 0.345657 0.185246 H\n0.071522 0.213121 0.792163 H\n0.928478 0.713121 0.707837 H\n0.928478 0.786879 0.207837 H\n0.071522 0.286879 0.292163 H\n0.159505 0.272219 0.740213 H\n0.840495 0.772219 0.759787 H\n0.840495 0.727781 0.259787 H\n0.159505 0.227781 0.240213 H\n0.194908 0.224081 0.887946 H\n0.805092 0.724081 0.612054 H\n0.805092 0.775919 0.112054 H\n0.194908 0.275919 0.387946 H\n0.372724 0.223324 0.899390 H\n0.627276 0.723324 0.600610 H\n0.627276 0.776676 0.100610 H\n0.372724 0.276676 0.399390 H\n0.281179 0.314729 0.854206 H\n0.718821 0.814729 0.645794 H\n0.718821 0.685271 0.145794 H\n0.281179 0.185271 0.354206 H\n0.371489 0.187042 0.730931 H\n0.628511 0.687042 0.769069 H\n0.628511 0.812958 0.269069 H\n0.371489 0.312958 0.230931 H\n0.431686 0.270068 0.790197 H\n0.568314 0.770068 0.709803 H\n0.568314 0.729932 0.209803 H\n0.431686 0.229932 0.290197 H\n0.533929 0.140531 0.861235 H\n0.466071 0.640531 0.638765 H\n0.466071 0.859469 0.138765 H\n0.533929 0.359469 0.361235 H\n0.601689 0.155181 0.791750 H\n0.398311 0.655181 0.708250 H\n0.398311 0.844819 0.208250 H\n0.601689 0.344819 0.291750 H\n0.682022 0.985179 0.831346 H\n0.317978 0.485179 0.668654 H\n0.317978 0.014821 0.168654 H\n0.682022 0.514821 0.331346 H\n0.573525 0.986909 0.887553 H\n0.426475 0.486909 0.612447 H\n0.426475 0.013091 0.112447 H\n0.573525 0.513091 0.387553 H\n0.553146 0.898492 0.828316 H\n0.446854 0.398492 0.671684 H\n0.446854 0.101508 0.171684 H\n0.553146 0.601508 0.328316 H\n0.465011 0.935772 0.721756 H\n0.534989 0.435772 0.778244 H\n0.534989 0.064228 0.278244 H\n0.465011 0.564228 0.221756 H\n0.424505 0.053496 0.698210 H\n0.575495 0.553496 0.801790 H\n0.575495 0.946504 0.301790 H\n0.424505 0.446504 0.198210 H\n0.595340 0.020774 0.723121 H\n0.404660 0.520774 0.776879 H\n0.404660 0.979226 0.276879 H\n0.595340 0.479226 0.223121 H\n0.271910 0.800403 0.804935 C\n0.728090 0.300403 0.695065 C\n0.728090 0.199597 0.195065 C\n0.271910 0.699597 0.304935 C\n0.268237 0.983867 0.921996 C\n0.731763 0.483867 0.578004 C\n0.731763 0.016133 0.078004 C\n0.268237 0.516133 0.421996 C\n0.939855 0.846643 0.931526 C\n0.060145 0.346643 0.568474 C\n0.060145 0.153357 0.068474 C\n0.939855 0.653357 0.431526 C\n0.969233 0.657140 0.993999 C\n0.030767 0.157140 0.506001 C\n0.030767 0.342860 0.006001 C\n0.969233 0.842860 0.493999 C\n0.093674 0.827830 0.063952 C\n0.906326 0.327830 0.436048 C\n0.906326 0.172170 0.936048 C\n0.093674 0.672170 0.563952 C\n0.494788 0.707222 0.958569 C\n0.505212 0.207222 0.541431 C\n0.505212 0.292778 0.041431 C\n0.494788 0.792778 0.458569 C\n0.290581 0.553307 0.928763 C\n0.709419 0.053307 0.571237 C\n0.709419 0.446693 0.071237 C\n0.290581 0.946693 0.428763 C\n0.351991 0.632023 0.059514 C\n0.648009 0.132023 0.440486 C\n0.648009 0.367977 0.940486 C\n0.351991 0.867977 0.559514 C\n0.084584 0.967633 0.685292 C\n0.915416 0.467633 0.814708 C\n0.915416 0.032367 0.314708 C\n0.084584 0.532367 0.185292 C\n0.980143 0.025152 0.767505 C\n0.019857 0.525152 0.732495 C\n0.019857 0.974848 0.232495 C\n0.980143 0.474848 0.267505 C\n0.108303 0.130899 0.713418 C\n0.891697 0.630899 0.786582 C\n0.891697 0.869101 0.286581 C\n0.108303 0.369101 0.213419 C\n0.150763 0.204169 0.764149 C\n0.849237 0.704169 0.735851 C\n0.849237 0.795831 0.235851 C\n0.150763 0.295831 0.264149 C\n0.281378 0.238829 0.865611 C\n0.718622 0.738829 0.634389 C\n0.718622 0.761171 0.134389 C\n0.281378 0.261171 0.365611 C\n0.396360 0.196740 0.782018 C\n0.603640 0.696740 0.717982 C\n0.603640 0.803260 0.217982 C\n0.396360 0.303260 0.282018 C\n0.511436 0.132336 0.810010 C\n0.488564 0.632336 0.689990 C\n0.488564 0.867664 0.189990 C\n0.511436 0.367664 0.310010 C\n0.578088 0.972575 0.838208 C\n0.421912 0.472575 0.661792 C\n0.421912 0.027425 0.161792 C\n0.578088 0.527425 0.338208 C\n0.491936 0.009477 0.731454 C\n0.508065 0.509477 0.768546 C\n0.508065 0.990523 0.268546 C\n0.491936 0.490523 0.231454 C\n0.206788 0.752743 0.953385 N\n0.793212 0.252743 0.546615 N\n0.793212 0.247257 0.046615 N\n0.206788 0.747257 0.453385 N\n0.274454 0.181083 0.808925 N\n0.725546 0.681083 0.691075 N\n0.725546 0.818917 0.191075 N\n0.274454 0.318917 0.308925 N\n0.098771 0.034650 0.737783 N\n0.901229 0.534650 0.762217 N\n0.901229 0.965350 0.262217 N\n0.098771 0.465350 0.237783 N\n0.481563 0.031974 0.796569 N\n0.518437 0.531974 0.703431 N\n0.518437 0.968026 0.203431 N\n0.481563 0.468026 0.296569 N\n",
"nsites": 288,
"nelements": 6,
"elements": [
"Li",
"Zn",
"Si",
"H",
"C",
"N"
],
"chemical_system": "C-H-Li-N-Si-Zn",
"density": 0.9398518780970717,
"density_atomic": 0.09344452437216075,
"volume": 3082.0425480789513,
"volume_molar": 6.4446159905696225,
"formula_full": "Li4 Zn4 Si8 H188 C68 N16",
"formula_reduced": "LiZnSi2H47C17N4",
"formula_anonymous": "ABC2D4E17F47",
"energy": -1510.98761233,
"energy_per_atom": -5.246484765034722,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1505.21161233,
"band_gap": 2.8368,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 3e-07,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:07.861000Z",
"spacegroup": 14
},
{
"id": "mp-1204253",
"created_at": "2022-09-04T14:40:11.395868Z",
"structure_string": "Cu64 Se48 O160\n1.0\n0.000000 -13.682806 0.000000\n-16.213840 0.000000 0.193928\n0.061104 0.000000 -18.018627\nCu Se O\n64 48 160\ndirect\n0.706234 0.253699 0.875100 Cu\n0.206234 0.246301 0.124900 Cu\n0.293766 0.746301 0.124900 Cu\n0.793766 0.753699 0.875100 Cu\n0.915727 0.256600 0.871345 Cu\n0.415727 0.243400 0.128655 Cu\n0.084273 0.743400 0.128655 Cu\n0.584273 0.756600 0.871345 Cu\n0.142086 0.253644 0.885520 Cu\n0.642086 0.246356 0.114480 Cu\n0.857914 0.746356 0.114480 Cu\n0.357914 0.753644 0.885520 Cu\n0.479705 0.259223 0.865551 Cu\n0.979705 0.240777 0.134449 Cu\n0.520295 0.740777 0.134449 Cu\n0.020295 0.759223 0.865551 Cu\n0.660410 0.259810 0.624913 Cu\n0.160410 0.240190 0.375087 Cu\n0.339590 0.740190 0.375087 Cu\n0.839590 0.759810 0.624913 Cu\n0.000411 0.262296 0.612302 Cu\n0.500411 0.237704 0.387698 Cu\n0.999589 0.737704 0.387698 Cu\n0.499589 0.762296 0.612302 Cu\n0.230535 0.251595 0.628471 Cu\n0.730535 0.248405 0.371529 Cu\n0.769465 0.748405 0.371529 Cu\n0.269465 0.751595 0.628471 Cu\n0.437373 0.255315 0.621689 Cu\n0.937373 0.244685 0.378311 Cu\n0.562627 0.744685 0.378311 Cu\n0.062627 0.755315 0.621689 Cu\n0.821288 0.433721 0.886761 Cu\n0.321288 0.066279 0.113239 Cu\n0.178712 0.566279 0.113239 Cu\n0.678712 0.933721 0.886761 Cu\n0.341840 0.345935 0.771904 Cu\n0.841840 0.154065 0.228096 Cu\n0.658160 0.654065 0.228096 Cu\n0.158160 0.845935 0.771904 Cu\n0.329673 0.429999 0.616185 Cu\n0.829673 0.070001 0.383815 Cu\n0.670327 0.570001 0.383815 Cu\n0.170327 0.929999 0.616185 Cu\n0.855240 0.348073 0.515041 Cu\n0.355240 0.151927 0.484959 Cu\n0.144760 0.651927 0.484959 Cu\n0.644760 0.848073 0.515041 Cu\n0.829390 0.426861 0.361995 Cu\n0.329390 0.073139 0.638005 Cu\n0.170610 0.573139 0.638005 Cu\n0.670610 0.926861 0.361995 Cu\n0.299620 0.322465 0.277065 Cu\n0.799620 0.177535 0.722935 Cu\n0.700380 0.677535 0.722935 Cu\n0.200380 0.822465 0.277065 Cu\n0.328792 0.424901 0.144994 Cu\n0.828792 0.075099 0.855006 Cu\n0.671208 0.575099 0.855006 Cu\n0.171208 0.924901 0.144994 Cu\n0.787694 0.333934 0.022567 Cu\n0.287694 0.166066 0.977433 Cu\n0.212306 0.666066 0.977433 Cu\n0.712306 0.833934 0.022567 Cu\n0.594467 0.418591 0.942731 Se\n0.094467 0.081409 0.057269 Se\n0.405533 0.581409 0.057269 Se\n0.905533 0.918591 0.942731 Se\n0.012710 0.387813 0.990505 Se\n0.512710 0.112187 0.009495 Se\n0.987290 0.612187 0.009495 Se\n0.487290 0.887813 0.990505 Se\n0.297072 0.381427 0.953379 Se\n0.797072 0.118573 0.046621 Se\n0.702928 0.618573 0.046621 Se\n0.202928 0.881427 0.953379 Se\n0.540730 0.419178 0.699223 Se\n0.040730 0.080822 0.300777 Se\n0.459270 0.580822 0.300777 Se\n0.959270 0.919178 0.699223 Se\n0.817093 0.388822 0.693503 Se\n0.317093 0.111178 0.306497 Se\n0.182907 0.611178 0.306497 Se\n0.682907 0.888822 0.693503 Se\n0.120696 0.397688 0.728676 Se\n0.620696 0.102312 0.271324 Se\n0.879304 0.602312 0.271324 Se\n0.379304 0.897688 0.728676 Se\n0.629898 0.393040 0.475855 Se\n0.129898 0.106960 0.524145 Se\n0.370102 0.606960 0.524145 Se\n0.870102 0.893040 0.475855 Se\n0.045953 0.417622 0.427392 Se\n0.545953 0.082378 0.572608 Se\n0.954047 0.582378 0.572608 Se\n0.454047 0.917622 0.427392 Se\n0.342768 0.366995 0.450939 Se\n0.842768 0.133005 0.549061 Se\n0.657232 0.633005 0.549061 Se\n0.157232 0.866995 0.450939 Se\n0.524914 0.372757 0.242905 Se\n0.024914 0.127243 0.757095 Se\n0.475086 0.627243 0.757095 Se\n0.975086 0.872757 0.242905 Se\n0.819912 0.370402 0.198330 Se\n0.319912 0.129598 0.801670 Se\n0.180088 0.629598 0.801670 Se\n0.680088 0.870402 0.198330 Se\n0.101242 0.407813 0.202906 Se\n0.601242 0.092187 0.797094 Se\n0.898758 0.592187 0.797094 Se\n0.398758 0.907813 0.202906 Se\n0.807592 0.320937 0.916849 O\n0.307592 0.179063 0.083151 O\n0.192408 0.679063 0.083151 O\n0.692408 0.820937 0.916849 O\n0.334272 0.323587 0.665098 O\n0.834272 0.176413 0.334902 O\n0.665728 0.676413 0.334902 O\n0.165728 0.823587 0.665098 O\n0.835758 0.320441 0.410240 O\n0.335758 0.179559 0.589760 O\n0.164242 0.679559 0.589760 O\n0.664242 0.820441 0.410240 O\n0.311718 0.310090 0.171105 O\n0.811718 0.189910 0.828895 O\n0.688282 0.689909 0.828895 O\n0.188282 0.810091 0.171105 O\n0.670513 0.413637 0.016270 O\n0.170513 0.086363 0.983730 O\n0.329487 0.586363 0.983730 O\n0.829487 0.913637 0.016270 O\n0.590304 0.312553 0.917137 O\n0.090304 0.187447 0.082863 O\n0.409696 0.687447 0.082863 O\n0.909696 0.812553 0.917137 O\n0.674237 0.453004 0.872254 O\n0.174237 0.046996 0.127746 O\n0.325763 0.546996 0.127746 O\n0.825763 0.953004 0.872254 O\n0.023304 0.309389 0.920951 O\n0.523304 0.190611 0.079049 O\n0.976696 0.690611 0.079049 O\n0.476696 0.809389 0.920951 O\n0.943821 0.456630 0.942043 O\n0.443821 0.043370 0.057957 O\n0.056179 0.543370 0.057957 O\n0.556179 0.956630 0.942043 O\n0.929258 0.342708 0.050297 O\n0.429258 0.157292 0.949703 O\n0.070742 0.657292 0.949703 O\n0.570742 0.842708 0.050297 O\n0.222026 0.294746 0.970018 O\n0.722026 0.205254 0.029982 O\n0.777974 0.705254 0.029982 O\n0.277974 0.794746 0.970018 O\n0.370897 0.382642 0.028209 O\n0.870897 0.117358 0.971791 O\n0.629103 0.617358 0.971791 O\n0.129103 0.882642 0.028209 O\n0.374078 0.342524 0.882086 O\n0.874078 0.157476 0.117914 O\n0.625922 0.657476 0.117914 O\n0.125922 0.842524 0.882086 O\n0.453894 0.477116 0.654903 O\n0.953894 0.022884 0.345097 O\n0.546106 0.522884 0.345097 O\n0.046106 0.977116 0.654903 O\n0.544558 0.332789 0.635807 O\n0.044558 0.167211 0.364193 O\n0.455442 0.667211 0.364193 O\n0.955442 0.832789 0.635807 O\n0.481243 0.375933 0.771777 O\n0.981243 0.124067 0.228223 O\n0.518757 0.624067 0.228223 O\n0.018757 0.875933 0.771777 O\n0.735878 0.306799 0.709065 O\n0.235878 0.193201 0.290935 O\n0.264122 0.693201 0.290935 O\n0.764122 0.806799 0.709065 O\n0.884465 0.388833 0.771850 O\n0.384465 0.111167 0.228150 O\n0.115535 0.611167 0.228150 O\n0.615535 0.888833 0.771850 O\n0.895956 0.347138 0.623913 O\n0.395956 0.152862 0.376087 O\n0.104044 0.652862 0.376087 O\n0.604044 0.847138 0.623913 O\n0.199659 0.353963 0.792489 O\n0.699659 0.146037 0.207511 O\n0.800341 0.646037 0.207511 O\n0.300341 0.853963 0.792489 O\n0.114261 0.315814 0.662876 O\n0.614261 0.184186 0.337124 O\n0.885739 0.684186 0.337124 O\n0.385739 0.815814 0.662876 O\n0.199978 0.464986 0.685173 O\n0.699978 0.035014 0.314827 O\n0.800022 0.535014 0.314827 O\n0.300022 0.964986 0.685173 O\n0.713043 0.353144 0.538250 O\n0.213043 0.146856 0.461750 O\n0.286957 0.646856 0.461750 O\n0.786957 0.853144 0.538250 O\n0.618927 0.310094 0.412146 O\n0.118927 0.189906 0.587854 O\n0.381073 0.689906 0.587854 O\n0.881073 0.810094 0.412146 O\n0.704658 0.460688 0.428041 O\n0.204658 0.039312 0.571959 O\n0.295342 0.539312 0.571959 O\n0.795342 0.960688 0.428041 O\n0.970274 0.447078 0.356318 O\n0.470274 0.052922 0.643682 O\n0.029726 0.552922 0.643682 O\n0.529726 0.947078 0.356318 O\n0.051221 0.308466 0.411257 O\n0.551221 0.191534 0.588743 O\n0.948779 0.691534 0.588743 O\n0.448779 0.808466 0.411257 O\n0.972810 0.414443 0.504334 O\n0.472810 0.085557 0.495666 O\n0.027190 0.585557 0.495666 O\n0.527190 0.914443 0.504334 O\n0.269137 0.366926 0.527179 O\n0.769137 0.133074 0.472821 O\n0.730863 0.633074 0.472821 O\n0.230863 0.866926 0.527179 O\n0.422983 0.286479 0.470517 O\n0.922983 0.213521 0.529483 O\n0.577017 0.713521 0.529483 O\n0.077017 0.786479 0.470517 O\n0.265012 0.322212 0.384311 O\n0.765012 0.177788 0.615689 O\n0.734988 0.677788 0.615689 O\n0.234988 0.822212 0.384311 O\n0.453432 0.442378 0.197824 O\n0.953432 0.057622 0.802176 O\n0.546568 0.557622 0.802176 O\n0.046568 0.942378 0.197824 O\n0.532878 0.292751 0.174704 O\n0.032878 0.207249 0.825296 O\n0.467122 0.707249 0.825296 O\n0.967122 0.792751 0.174704 O\n0.441511 0.326114 0.302377 O\n0.941511 0.173886 0.697623 O\n0.558489 0.673886 0.697623 O\n0.058489 0.826114 0.302377 O\n0.744964 0.328470 0.127738 O\n0.244964 0.171530 0.872262 O\n0.255036 0.671530 0.872262 O\n0.755036 0.828470 0.127738 O\n0.747871 0.362344 0.274241 O\n0.247871 0.137656 0.725759 O\n0.252129 0.637656 0.725759 O\n0.752129 0.862344 0.274241 O\n0.902250 0.290496 0.213882 O\n0.402250 0.209504 0.786118 O\n0.097750 0.709504 0.786118 O\n0.597750 0.790496 0.213882 O\n0.181748 0.447542 0.136083 O\n0.681748 0.052458 0.863917 O\n0.818252 0.552458 0.863917 O\n0.318252 0.947542 0.136083 O\n0.176339 0.394995 0.276038 O\n0.676339 0.105005 0.723962 O\n0.823661 0.605005 0.723962 O\n0.323661 0.894995 0.276038 O\n0.097046 0.306487 0.165153 O\n0.597046 0.193513 0.834847 O\n0.902954 0.693513 0.834847 O\n0.402954 0.806487 0.165153 O\n",
"nsites": 272,
"nelements": 3,
"elements": [
"Cu",
"Se",
"O"
],
"chemical_system": "Cu-O-Se",
"density": 4.327365993061194,
"density_atomic": 0.06804618349937748,
"volume": 3997.2851673964697,
"volume_molar": 8.85007865291239,
"formula_full": "Cu64 Se48 O160",
"formula_reduced": "Cu4Se3O10",
"formula_anonymous": "A3B4C10",
"energy": -1513.3022028500002,
"energy_per_atom": -5.5636110398897065,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1403.38220285,
"band_gap": 0.1667,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 31.9982898,
"is_theoretical": false,
"updated_at": "2021-11-28T01:34:54.539000Z",
"spacegroup": 14
},
{
"id": "mp-1195142",
"created_at": "2022-09-04T14:47:45.831920Z",
"structure_string": "Cs16 Er8 Si48 O112 F8\n1.0\n0.000000 -0.000000 -14.684640\n-8.768869 -12.521697 -0.000000\n-8.768869 12.521697 0.000000\nCs Er Si O F\n16 8 48 112 8\ndirect\n0.980404 0.093738 0.906262 Cs\n0.019596 0.906262 0.093738 Cs\n0.480404 0.406262 0.593738 Cs\n0.519596 0.593738 0.406262 Cs\n0.997793 0.613414 0.386586 Cs\n0.002207 0.386586 0.613414 Cs\n0.497793 0.886586 0.113414 Cs\n0.502207 0.113414 0.886586 Cs\n0.988558 0.895199 0.602098 Cs\n0.011442 0.602098 0.895199 Cs\n0.488558 0.102098 0.395199 Cs\n0.511442 0.395199 0.102098 Cs\n0.011442 0.104801 0.397902 Cs\n0.988558 0.397902 0.104801 Cs\n0.511442 0.897902 0.604801 Cs\n0.488558 0.604801 0.897902 Cs\n0.748293 0.749791 0.499654 Er\n0.251707 0.499654 0.749791 Er\n0.248293 0.999654 0.249791 Er\n0.751707 0.249791 0.999654 Er\n0.251707 0.250209 0.500346 Er\n0.748293 0.500346 0.250209 Er\n0.751707 0.000346 0.750209 Er\n0.248293 0.750209 0.000346 Er\n0.102434 0.630599 0.655536 Si\n0.897566 0.655536 0.630599 Si\n0.602434 0.155536 0.130599 Si\n0.397566 0.130599 0.155536 Si\n0.897566 0.369401 0.344464 Si\n0.102434 0.344464 0.369401 Si\n0.397566 0.844464 0.869401 Si\n0.602434 0.869401 0.844464 Si\n0.248627 0.839968 0.479534 Si\n0.751373 0.479534 0.839968 Si\n0.748627 0.979534 0.339968 Si\n0.251373 0.339968 0.979534 Si\n0.751373 0.160032 0.520466 Si\n0.248627 0.520466 0.160032 Si\n0.251373 0.020466 0.660032 Si\n0.748627 0.660032 0.020466 Si\n0.393642 0.673689 0.681263 Si\n0.606358 0.681263 0.673689 Si\n0.893642 0.181263 0.173689 Si\n0.106358 0.173689 0.181263 Si\n0.606358 0.326311 0.318737 Si\n0.393642 0.318737 0.326311 Si\n0.106358 0.818737 0.826311 Si\n0.893642 0.826311 0.818737 Si\n0.894070 0.836328 0.342055 Si\n0.105930 0.342055 0.836328 Si\n0.394070 0.842055 0.336328 Si\n0.605930 0.336328 0.842055 Si\n0.105930 0.163672 0.657945 Si\n0.894070 0.657945 0.163672 Si\n0.605930 0.157945 0.663672 Si\n0.394070 0.663672 0.157945 Si\n0.104665 0.851482 0.327455 Si\n0.895335 0.327455 0.851482 Si\n0.604665 0.827455 0.351482 Si\n0.395335 0.351482 0.827455 Si\n0.895335 0.148518 0.672545 Si\n0.104665 0.672545 0.148518 Si\n0.395335 0.172545 0.648518 Si\n0.604665 0.648518 0.172545 Si\n0.256849 0.654654 0.521764 Si\n0.743151 0.521764 0.654654 Si\n0.756849 0.021764 0.154654 Si\n0.243151 0.154654 0.021764 Si\n0.743151 0.345346 0.478236 Si\n0.256849 0.478236 0.345346 Si\n0.243151 0.978236 0.845346 Si\n0.756849 0.845346 0.978236 Si\n0.169990 0.619934 0.566158 O\n0.830010 0.566158 0.619934 O\n0.669990 0.066158 0.119934 O\n0.330010 0.119934 0.066158 O\n0.830010 0.380066 0.433842 O\n0.169990 0.433842 0.380066 O\n0.330010 0.933842 0.880066 O\n0.669990 0.880066 0.933842 O\n0.348188 0.594054 0.712226 O\n0.651812 0.712226 0.594054 O\n0.848188 0.212226 0.094054 O\n0.151812 0.094054 0.212226 O\n0.651812 0.405946 0.287774 O\n0.348188 0.287774 0.405946 O\n0.151812 0.787774 0.905946 O\n0.848188 0.905946 0.787774 O\n0.116084 0.741645 0.258355 O\n0.883916 0.258355 0.741645 O\n0.616084 0.758355 0.241645 O\n0.383916 0.241645 0.758355 O\n0.222320 0.738347 0.485762 O\n0.777680 0.485762 0.738347 O\n0.722320 0.985762 0.238347 O\n0.277680 0.238347 0.985762 O\n0.777680 0.261653 0.514238 O\n0.222320 0.514238 0.261653 O\n0.277680 0.014238 0.761653 O\n0.722320 0.761653 0.014238 O\n0.844822 0.795737 0.412774 O\n0.155178 0.412774 0.795737 O\n0.344822 0.912774 0.295737 O\n0.655178 0.295737 0.912774 O\n0.155178 0.204263 0.587226 O\n0.844822 0.587226 0.204263 O\n0.655178 0.087226 0.704263 O\n0.344822 0.704263 0.087226 O\n0.001226 0.863321 0.374208 O\n0.998774 0.374208 0.863321 O\n0.501226 0.874208 0.363321 O\n0.498774 0.363321 0.874208 O\n0.998774 0.136679 0.625792 O\n0.001226 0.625792 0.136679 O\n0.498774 0.125792 0.636679 O\n0.501226 0.636679 0.125792 O\n0.000000 0.607331 0.607331 O\n0.500000 0.107331 0.107331 O\n0.000000 0.392669 0.392669 O\n0.500000 0.892669 0.892669 O\n0.169101 0.866634 0.420020 O\n0.830899 0.420020 0.866634 O\n0.669101 0.920020 0.366634 O\n0.330899 0.366634 0.920020 O\n0.830899 0.133366 0.579980 O\n0.169101 0.579980 0.133366 O\n0.330899 0.079980 0.633366 O\n0.669101 0.633366 0.079980 O\n0.124483 0.928152 0.280168 O\n0.875517 0.280168 0.928152 O\n0.624483 0.780168 0.428152 O\n0.375517 0.428152 0.780168 O\n0.875517 0.071848 0.719832 O\n0.124483 0.719832 0.071848 O\n0.375517 0.219832 0.571848 O\n0.624483 0.571848 0.219832 O\n0.500000 0.645550 0.645550 O\n0.000000 0.145550 0.145550 O\n0.500000 0.354450 0.354450 O\n0.000000 0.854450 0.854450 O\n0.350152 0.838866 0.435759 O\n0.649849 0.435759 0.838866 O\n0.850151 0.935759 0.338866 O\n0.149848 0.338866 0.935759 O\n0.649849 0.161134 0.564241 O\n0.350152 0.564241 0.161134 O\n0.149848 0.064241 0.661134 O\n0.850151 0.661134 0.064241 O\n0.250000 0.914128 0.585872 O\n0.750000 0.585872 0.914128 O\n0.750000 0.085872 0.414128 O\n0.250000 0.414128 0.085872 O\n0.343756 0.690350 0.590512 O\n0.656244 0.590512 0.690350 O\n0.843756 0.090512 0.190350 O\n0.156244 0.190350 0.090512 O\n0.656244 0.309650 0.409488 O\n0.343756 0.409488 0.309650 O\n0.156244 0.909488 0.809650 O\n0.843756 0.809650 0.909488 O\n0.103764 0.741516 0.720362 O\n0.896236 0.720362 0.741516 O\n0.603764 0.220362 0.241516 O\n0.396236 0.241516 0.220362 O\n0.896236 0.258484 0.279638 O\n0.103764 0.279638 0.258484 O\n0.396236 0.779638 0.758484 O\n0.603764 0.758484 0.779638 O\n0.896177 0.767842 0.232158 O\n0.103823 0.232158 0.767842 O\n0.396177 0.732158 0.267842 O\n0.603823 0.267842 0.732158 O\n0.293276 0.568797 0.431203 O\n0.706724 0.431203 0.568797 O\n0.793276 0.931203 0.068797 O\n0.206724 0.068797 0.931203 O\n0.127216 0.560697 0.709515 O\n0.872784 0.709515 0.560697 O\n0.627216 0.209515 0.060697 O\n0.372784 0.060697 0.209515 O\n0.872784 0.439303 0.290485 O\n0.127216 0.290485 0.439303 O\n0.372784 0.790485 0.939303 O\n0.627216 0.939303 0.790485 O\n0.750000 0.893896 0.606104 F\n0.250000 0.606104 0.893896 F\n0.250000 0.106104 0.393896 F\n0.750000 0.393896 0.106104 F\n0.741291 0.605331 0.394669 F\n0.258709 0.394669 0.605331 F\n0.241291 0.894669 0.105331 F\n0.758709 0.105331 0.894669 F\n",
"nsites": 192,
"nelements": 5,
"elements": [
"Cs",
"Er",
"Si",
"O",
"F"
],
"chemical_system": "Cs-Er-F-O-Si",
"density": 3.4791740682698378,
"density_atomic": 0.05953894793805902,
"volume": 3224.779856703985,
"volume_molar": 10.11462407139793,
"formula_full": "Cs16 Er8 Si48 O112 F8",
"formula_reduced": "Cs2ErSi6O14F",
"formula_anonymous": "ABC2D6E14",
"energy": -1514.9217731800002,
"energy_per_atom": -7.890217568645834,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.28177318,
"band_gap": 4.7321,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0,
"is_theoretical": false,
"updated_at": "2021-11-28T01:38:22.636000Z",
"spacegroup": 64
},
{
"id": "mp-1212978",
"created_at": "2022-09-04T14:43:06.451595Z",
"structure_string": "K14 Nb28 P18 O120\n1.0\n-0.000000 0.000000 -6.551507\n0.000000 -10.787074 0.000000\n-37.450442 0.000000 -0.000000\nK Nb P O\n14 28 18 120\ndirect\n0.456732 0.500000 0.750000 K\n0.543268 0.500000 0.250000 K\n0.966663 0.000000 0.388343 K\n0.033337 0.000000 0.611657 K\n0.966663 0.000000 0.111657 K\n0.033337 0.000000 0.888343 K\n0.755870 0.500000 0.392926 K\n0.244130 0.500000 0.607074 K\n0.755870 0.500000 0.107074 K\n0.244130 0.500000 0.892926 K\n0.274257 0.000000 0.750000 K\n0.725743 0.000000 0.250000 K\n-0.000000 0.000000 0.000000 K\n-0.000000 0.000000 0.500000 K\n0.519933 0.000000 0.946365 Nb\n0.480067 0.000000 0.053635 Nb\n0.519933 0.000000 0.553635 Nb\n0.480067 0.000000 0.446365 Nb\n0.954550 0.683572 0.750000 Nb\n0.045450 0.316428 0.250000 Nb\n0.954550 0.316428 0.750000 Nb\n0.045450 0.683572 0.250000 Nb\n0.743823 0.675657 0.945135 Nb\n0.256177 0.324343 0.054865 Nb\n0.743823 0.324343 0.554865 Nb\n0.256177 0.675657 0.054865 Nb\n0.256177 0.675657 0.445135 Nb\n0.743823 0.324343 0.945135 Nb\n0.256177 0.324343 0.445135 Nb\n0.743823 0.675657 0.554865 Nb\n0.753668 0.677686 0.842455 Nb\n0.246332 0.322314 0.157545 Nb\n0.753668 0.322314 0.657545 Nb\n0.246332 0.677686 0.157545 Nb\n0.246332 0.677686 0.342455 Nb\n0.753668 0.322314 0.842455 Nb\n0.246332 0.322314 0.342455 Nb\n0.753668 0.677686 0.657545 Nb\n0.544447 0.000000 0.841761 Nb\n0.455553 0.000000 0.158239 Nb\n0.544447 0.000000 0.658239 Nb\n0.455553 0.000000 0.341761 Nb\n0.754475 0.738184 0.460686 P\n0.245525 0.261816 0.539314 P\n0.754475 0.261816 0.039314 P\n0.245525 0.738184 0.539314 P\n0.245525 0.738184 0.960686 P\n0.754475 0.261816 0.460686 P\n0.245525 0.261816 0.960686 P\n0.754475 0.738184 0.039314 P\n0.772707 0.000000 0.750000 P\n0.227293 0.000000 0.250000 P\n0.746082 0.738214 0.324247 P\n0.253918 0.261786 0.675753 P\n0.746082 0.261786 0.175753 P\n0.253918 0.738214 0.675753 P\n0.253918 0.738214 0.824247 P\n0.746082 0.261786 0.324247 P\n0.253918 0.261786 0.824247 P\n0.746082 0.738214 0.175753 P\n0.431438 0.661999 0.947483 O\n0.568562 0.338001 0.052517 O\n0.431438 0.338001 0.552517 O\n0.568562 0.661999 0.052517 O\n0.568562 0.661999 0.447483 O\n0.431438 0.338001 0.947483 O\n0.568562 0.338001 0.447483 O\n0.431438 0.661999 0.552517 O\n0.789134 0.699564 0.285456 O\n0.210866 0.300436 0.714544 O\n0.789134 0.300436 0.214544 O\n0.210866 0.699564 0.714544 O\n0.210866 0.699564 0.785456 O\n0.789134 0.300436 0.285456 O\n0.210866 0.300436 0.785456 O\n0.789134 0.699564 0.214544 O\n0.933047 0.703656 0.348246 O\n0.066953 0.296344 0.651754 O\n0.933047 0.296344 0.151754 O\n0.066953 0.703656 0.651754 O\n0.066953 0.703656 0.848246 O\n0.933047 0.296344 0.348246 O\n0.066953 0.296344 0.848246 O\n0.933047 0.703656 0.151754 O\n0.298743 0.877165 0.827053 O\n0.701257 0.122835 0.172947 O\n0.298743 0.122835 0.672947 O\n0.701257 0.877165 0.172947 O\n0.701257 0.877165 0.327053 O\n0.298743 0.122835 0.827053 O\n0.701257 0.122835 0.327053 O\n0.298743 0.877165 0.672947 O\n0.632678 0.000000 0.783588 O\n0.367322 0.000000 0.216412 O\n0.632678 0.000000 0.716412 O\n0.367322 0.000000 0.283588 O\n0.917834 0.883938 0.750000 O\n0.082166 0.116062 0.250000 O\n0.917834 0.116062 0.750000 O\n0.082166 0.883938 0.250000 O\n0.945713 0.681937 0.442200 O\n0.054287 0.318063 0.557800 O\n0.945713 0.318063 0.057800 O\n0.054287 0.681937 0.557800 O\n0.054287 0.681937 0.942200 O\n0.945713 0.318063 0.442200 O\n0.054287 0.318063 0.942200 O\n0.945713 0.681937 0.057800 O\n0.464359 0.000000 0.890933 O\n0.535641 0.000000 0.109067 O\n0.464359 0.000000 0.609067 O\n0.535641 0.000000 0.390933 O\n0.723748 0.863311 0.846740 O\n0.276252 0.136689 0.153260 O\n0.723748 0.136689 0.653260 O\n0.276252 0.863311 0.153260 O\n0.276252 0.863311 0.346740 O\n0.723748 0.136689 0.846740 O\n0.276252 0.136689 0.346740 O\n0.723748 0.863311 0.653260 O\n0.774884 0.683228 0.789636 O\n0.225116 0.316772 0.210364 O\n0.774884 0.316772 0.710364 O\n0.225116 0.683228 0.210364 O\n0.225116 0.683228 0.289636 O\n0.774884 0.316772 0.789636 O\n0.225116 0.316772 0.289636 O\n0.774884 0.683228 0.710364 O\n0.704418 0.866403 0.941569 O\n0.295582 0.133597 0.058431 O\n0.704418 0.133597 0.558431 O\n0.295582 0.866403 0.058431 O\n0.295582 0.866403 0.441569 O\n0.704418 0.133597 0.941569 O\n0.295582 0.133597 0.441569 O\n0.704418 0.866403 0.558431 O\n0.735472 0.660622 0.895426 O\n0.264528 0.339378 0.104574 O\n0.735472 0.339378 0.604574 O\n0.264528 0.660622 0.104574 O\n0.264528 0.660622 0.395426 O\n0.735472 0.339378 0.895426 O\n0.264528 0.339378 0.395426 O\n0.735472 0.660622 0.604574 O\n0.788869 0.500000 0.840386 O\n0.211131 0.500000 0.159614 O\n0.788869 0.500000 0.659614 O\n0.211131 0.500000 0.340386 O\n0.739629 0.874002 0.448702 O\n0.260371 0.125998 0.551298 O\n0.739629 0.125998 0.051298 O\n0.260371 0.874002 0.551298 O\n0.260371 0.874002 0.948702 O\n0.739629 0.125998 0.448702 O\n0.260371 0.125998 0.948702 O\n0.739629 0.874002 0.051298 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.772299 0.726421 0.998790 O\n0.227701 0.273579 0.001210 O\n0.772299 0.273579 0.501210 O\n0.227701 0.726421 0.001210 O\n0.227701 0.726421 0.498790 O\n0.772299 0.273579 0.998790 O\n0.227701 0.273579 0.498790 O\n0.772299 0.726421 0.501210 O\n0.439952 0.661803 0.838666 O\n0.560048 0.338197 0.161334 O\n0.439952 0.338197 0.661334 O\n0.560048 0.661803 0.161334 O\n0.560048 0.661803 0.338666 O\n0.439952 0.338197 0.838666 O\n0.560048 0.338197 0.338666 O\n0.439952 0.661803 0.661334 O\n0.752461 0.500000 0.955658 O\n0.247539 0.500000 0.044342 O\n0.752461 0.500000 0.544342 O\n0.247539 0.500000 0.455658 O\n0.984484 0.500000 0.750000 O\n0.015516 0.500000 0.250000 O\n",
"nsites": 180,
"nelements": 4,
"elements": [
"K",
"Nb",
"P",
"O"
],
"chemical_system": "K-Nb-O-P",
"density": 3.5299070005546107,
"density_atomic": 0.06800967351125169,
"volume": 2646.682313071542,
"volume_molar": 8.854829686844008,
"formula_full": "K14 Nb28 P18 O120",
"formula_reduced": "K7Nb14(P3O20)3",
"formula_anonymous": "A7B9C14D60",
"energy": -1515.9035751400002,
"energy_per_atom": -8.421686528555556,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1433.46357514,
"band_gap": 0.0907999999999997,
"is_gap_direct": false,
"is_magnetic": true,
"total_magnetization": 4.0049603,
"is_theoretical": true,
"updated_at": "2021-11-28T01:35:55.531000Z",
"spacegroup": 51
},
{
"id": "mp-645316",
"created_at": "2022-09-04T14:43:10.540016Z",
"structure_string": "C140 F60\n1.0\n-11.068777 0.000000 0.000000\n-4.746219 -10.436892 0.000000\n-4.616215 -0.908726 19.981693\nC F\n140 60\ndirect\n0.416267 0.072155 0.268347 C\n0.738739 0.035555 0.729112 C\n0.101216 0.818962 0.392375 C\n0.386520 0.625079 0.184624 C\n0.941075 0.605678 0.248024 C\n0.530294 0.458683 0.246866 C\n0.437503 0.483284 0.628206 C\n0.566527 0.279776 0.986010 C\n0.085707 0.439590 0.854165 C\n0.141751 0.562520 0.752226 C\n0.186637 0.195665 0.229474 C\n0.514363 0.039008 0.154609 C\n0.869216 0.836955 0.226656 C\n0.678639 0.358962 0.746869 C\n0.447878 0.720611 0.408262 C\n0.858249 0.437480 0.247774 C\n0.625683 0.511897 0.132180 C\n0.616953 0.621942 0.085514 C\n0.251952 0.763504 0.277025 C\n0.508674 0.141181 0.917935 C\n0.189140 0.252151 0.659478 C\n0.339604 0.961490 0.378173 C\n0.390058 0.025885 0.164314 C\n0.744611 0.571434 0.479290 C\n0.320074 0.434097 0.315533 C\n0.898784 0.181038 0.607625 C\n0.826720 0.538600 0.115445 C\n0.208767 0.047145 0.816241 C\n0.642223 0.307849 0.623220 C\n0.625804 0.269172 0.859759 C\n0.882693 0.619918 0.316270 C\n0.756257 0.459706 0.149952 C\n0.752019 0.762792 0.054682 C\n0.249598 0.870681 0.233375 C\n0.380134 0.934096 0.130387 C\n0.697677 0.750569 0.391025 C\n0.810860 0.747849 0.340522 C\n0.833291 0.787276 0.100121 C\n0.552426 0.159186 0.594425 C\n0.261261 0.964445 0.270888 C\n0.660100 0.019131 0.234503 C\n0.229660 0.589056 0.784633 C\n0.753018 0.949231 0.563465 C\n0.242783 0.796337 0.348731 C\n0.130784 0.163045 0.773344 C\n0.748048 0.236496 0.722975 C\n0.187802 0.227062 0.020752 C\n0.090104 0.648812 0.090481 C\n0.812198 0.772938 0.979248 C\n0.573827 0.606781 0.405353 C\n0.485226 0.487660 0.819441 C\n0.183800 0.460972 0.648180 C\n0.691806 0.933296 0.765233 C\n0.485637 0.960992 0.845391 C\n0.058925 0.394322 0.751976 C\n0.679926 0.565903 0.684467 C\n0.323175 0.035302 0.700093 C\n0.436381 0.034711 0.651519 C\n0.374196 0.730828 0.140241 C\n0.804164 0.449465 0.318022 C\n0.239075 0.094657 0.873718 C\n0.262772 0.362627 0.924678 C\n0.374456 0.038954 0.890158 C\n0.737228 0.637373 0.075322 C\n0.321361 0.641038 0.253131 C\n0.813363 0.804335 0.770526 C\n0.137217 0.954174 0.841133 C\n0.279107 0.724115 0.627936 C\n0.612706 0.872930 0.072336 C\n0.803100 0.853938 0.295776 C\n0.433473 0.720224 0.013990 C\n0.862783 0.045826 0.158867 C\n0.692587 0.144799 0.834686 C\n0.914293 0.560410 0.145835 C\n0.166709 0.212724 0.899879 C\n0.424586 0.144117 0.605836 C\n0.343272 0.592308 0.735665 C\n0.469706 0.541317 0.753134 C\n0.071622 0.487921 0.786967 C\n0.383047 0.378058 0.914486 C\n0.928378 0.512079 0.213033 C\n0.791233 0.952855 0.183759 C\n0.816200 0.539028 0.351820 C\n0.267513 0.921982 0.335866 C\n0.770340 0.410944 0.215367 C\n0.583733 0.927845 0.731653 C\n0.563619 0.965289 0.348481 C\n0.682585 0.409670 0.334948 C\n0.760925 0.905343 0.126282 C\n0.552122 0.279389 0.591738 C\n0.482650 0.729277 0.077523 C\n0.491326 0.858819 0.082065 C\n0.705734 0.613174 0.409447 C\n0.255389 0.428566 0.520710 C\n0.572311 0.429906 0.646366 C\n0.247981 0.237208 0.945318 C\n0.562497 0.516716 0.371794 C\n0.732487 0.078018 0.664134 C\n0.426173 0.393219 0.594647 C\n0.294266 0.386826 0.590553 C\n0.568602 0.977651 0.667620 C\n0.757217 0.203663 0.651269 C\n0.944559 0.681895 0.131297 C\n0.317415 0.590330 0.665052 C\n0.055441 0.318105 0.868703 C\n0.909896 0.351188 0.909519 C\n0.308194 0.066704 0.234767 C\n0.447574 0.840814 0.405575 C\n0.750402 0.129319 0.766625 C\n0.532652 0.066361 0.218574 C\n0.196900 0.146062 0.704224 C\n0.063835 0.284940 0.796815 C\n0.431398 0.022349 0.332380 C\n0.467348 0.933639 0.781426 C\n0.387294 0.127070 0.927664 C\n0.602922 0.476404 0.703812 C\n0.514774 0.512340 0.180559 C\n0.660396 0.038510 0.621827 C\n0.936165 0.715060 0.203185 C\n0.246982 0.050769 0.436535 C\n0.195836 0.550535 0.681978 C\n0.575414 0.855883 0.394164 C\n0.609942 0.974115 0.835686 C\n0.517350 0.270723 0.922477 C\n0.613480 0.374921 0.815376 C\n0.625544 0.961046 0.109842 C\n0.427689 0.570094 0.353634 C\n0.676825 0.964698 0.299907 C\n0.720893 0.275885 0.372064 C\n0.117307 0.380082 0.683730 C\n0.619866 0.065904 0.869613 C\n0.173280 0.461400 0.884555 C\n0.656728 0.407692 0.264335 C\n0.243743 0.540294 0.850048 C\n0.339900 0.980869 0.765497 C\n0.307413 0.855201 0.165314 C\n0.397078 0.523596 0.296188 C\n0.302323 0.249431 0.608975 C\n0.357777 0.692151 0.376780 C\n0.374317 0.488103 0.867820 C\n0.841140 0.878901 0.964169 F\n0.831775 0.187374 0.335704 F\n0.927026 0.669263 0.959733 F\n0.889768 0.086265 0.211145 F\n0.158860 0.121099 0.035831 F\n0.283455 0.414012 0.260278 F\n0.018956 0.009112 0.883959 F\n0.996253 0.074412 0.630362 F\n0.854563 0.846666 0.584849 F\n0.528607 0.707155 0.957670 F\n0.141092 0.413526 0.518087 F\n0.782475 0.151735 0.126617 F\n0.109022 0.598203 0.031190 F\n0.322184 0.827082 0.004400 F\n0.356597 0.355200 0.473328 F\n0.205952 0.483710 0.361769 F\n0.182397 0.560674 0.125327 F\n0.890978 0.401797 0.968810 F\n0.877100 0.755036 0.709647 F\n0.145437 0.153334 0.415151 F\n0.677816 0.172918 0.995600 F\n0.765936 0.447262 0.496278 F\n0.399775 0.617331 0.020023 F\n0.397507 0.317436 0.339757 F\n0.096925 0.834139 0.457134 F\n0.817603 0.439326 0.874673 F\n0.250221 0.722599 0.567483 F\n0.234064 0.552738 0.503722 F\n0.679433 0.904611 0.536195 F\n0.072974 0.330737 0.040267 F\n0.003747 0.925588 0.369638 F\n0.118594 0.754512 0.077668 F\n0.905395 0.820833 0.798809 F\n0.749779 0.277401 0.432517 F\n0.716545 0.585988 0.739722 F\n0.858908 0.586474 0.481913 F\n0.981044 0.990888 0.116041 F\n0.933169 0.281297 0.609098 F\n0.775177 0.715930 0.809544 F\n0.471393 0.292845 0.042330 F\n0.168225 0.812626 0.664296 F\n0.602493 0.682564 0.660243 F\n0.276807 0.218505 0.058818 F\n0.066831 0.718703 0.390902 F\n0.807958 0.012043 0.513319 F\n0.903075 0.165861 0.542866 F\n0.122900 0.244964 0.290353 F\n0.794048 0.516290 0.638231 F\n0.881406 0.245488 0.922332 F\n0.192042 0.987957 0.486681 F\n0.643403 0.644800 0.526672 F\n0.217525 0.848265 0.873383 F\n0.380070 0.766337 0.617536 F\n0.723193 0.781495 0.941182 F\n0.600225 0.382669 0.979977 F\n0.224823 0.284070 0.190456 F\n0.094605 0.179167 0.201191 F\n0.619930 0.233663 0.382464 F\n0.110232 0.913735 0.788855 F\n0.320567 0.095389 0.463805 F\n",
"nsites": 200,
"nelements": 2,
"elements": [
"C",
"F"
],
"chemical_system": "C-F",
"density": 2.029602491598905,
"density_atomic": 0.08664168426703465,
"volume": 2308.3577113250535,
"volume_molar": 6.950627531015459,
"formula_full": "C140 F60",
"formula_reduced": "C7F3",
"formula_anonymous": "A3B7",
"energy": -1518.47234762,
"energy_per_atom": -7.592361738099999,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1490.75234762,
"band_gap": 1.7951,
"is_gap_direct": false,
"is_magnetic": false,
"total_magnetization": 0.0001351,
"is_theoretical": false,
"updated_at": "2021-11-28T01:36:06.073000Z",
"spacegroup": 2
},
{
"id": "mp-683883",
"created_at": "2022-09-04T14:40:38.836327Z",
"structure_string": "Al32 P32 O128\n1.0\n14.189724 0.000000 0.000000\n0.000000 15.363851 0.000000\n0.000000 0.000000 17.651337\nAl P O\n32 32 128\ndirect\n0.077955 0.599441 0.426535 Al\n0.422045 0.099441 0.426535 Al\n0.077955 0.900559 0.926535 Al\n0.214285 0.339636 0.539475 Al\n0.922045 0.400559 0.573465 Al\n0.554613 0.097528 0.934078 Al\n0.785715 0.839636 0.960525 Al\n0.577955 0.900559 0.573465 Al\n0.785715 0.660364 0.460525 Al\n0.445387 0.902472 0.065922 Al\n0.922045 0.099441 0.073465 Al\n0.285715 0.660364 0.039475 Al\n0.054613 0.402472 0.065922 Al\n0.555365 0.226732 0.159904 Al\n0.944635 0.773268 0.659904 Al\n0.944635 0.726732 0.159904 Al\n0.214285 0.160364 0.039475 Al\n0.444635 0.773268 0.840096 Al\n0.445387 0.597528 0.565922 Al\n0.444635 0.726732 0.340096 Al\n0.714285 0.160364 0.460525 Al\n0.577955 0.599441 0.073465 Al\n0.554613 0.402472 0.434078 Al\n0.945387 0.902472 0.434078 Al\n0.055365 0.273268 0.840096 Al\n0.555365 0.273268 0.659904 Al\n0.945387 0.597528 0.934078 Al\n0.055365 0.226732 0.340096 Al\n0.422045 0.400559 0.926535 Al\n0.714285 0.339636 0.960525 Al\n0.054613 0.097528 0.565922 Al\n0.285715 0.839636 0.539475 Al\n0.059907 0.226714 0.157802 P\n0.059907 0.273286 0.657802 P\n0.080445 0.900396 0.575802 P\n0.919555 0.099604 0.424198 P\n0.919555 0.400396 0.924198 P\n0.947405 0.596337 0.571272 P\n0.052595 0.403663 0.428728 P\n0.440093 0.726714 0.157802 P\n0.552595 0.096337 0.571272 P\n0.559907 0.226714 0.342198 P\n0.052595 0.096337 0.928728 P\n0.215263 0.338707 0.955826 P\n0.580445 0.599604 0.424198 P\n0.715263 0.338707 0.544174 P\n0.715263 0.161293 0.044174 P\n0.784737 0.661293 0.044174 P\n0.284737 0.838707 0.955826 P\n0.447405 0.596337 0.928728 P\n0.080445 0.599604 0.075802 P\n0.447405 0.903663 0.428728 P\n0.284737 0.661293 0.455826 P\n0.947405 0.903663 0.071272 P\n0.215263 0.161293 0.455826 P\n0.940093 0.773286 0.842198 P\n0.552595 0.403663 0.071272 P\n0.580445 0.900396 0.924198 P\n0.784737 0.838707 0.544174 P\n0.419555 0.099604 0.075802 P\n0.440093 0.773286 0.657802 P\n0.559907 0.273286 0.842198 P\n0.419555 0.400396 0.575802 P\n0.940093 0.726714 0.342198 P\n0.950839 0.008513 0.396626 O\n0.470199 0.177711 0.366258 O\n0.146243 0.102293 0.973489 O\n0.646243 0.397707 0.026511 O\n0.346732 0.684420 0.387623 O\n0.454419 0.995328 0.393904 O\n0.549161 0.991487 0.896626 O\n0.045581 0.004672 0.893904 O\n0.646625 0.313100 0.881218 O\n0.031688 0.613541 0.518053 O\n0.031688 0.886459 0.018053 O\n0.841044 0.893930 0.487170 O\n0.470199 0.322289 0.866258 O\n0.299581 0.391383 0.927063 O\n0.073618 0.218612 0.243174 O\n0.346732 0.815580 0.887623 O\n0.549070 0.337118 0.135550 O\n0.049328 0.176283 0.637094 O\n0.549328 0.176283 0.862906 O\n0.950672 0.676283 0.862906 O\n0.153268 0.315580 0.887623 O\n0.353757 0.602293 0.973489 O\n0.450930 0.837118 0.364450 O\n0.950930 0.662882 0.635550 O\n0.538985 0.618241 0.503315 O\n0.653268 0.184420 0.112377 O\n0.549161 0.508513 0.396626 O\n0.961015 0.381759 0.003315 O\n0.747294 0.756170 0.504637 O\n0.538985 0.881759 0.003315 O\n0.968312 0.386459 0.481947 O\n0.450672 0.676283 0.637094 O\n0.700419 0.608617 0.072937 O\n0.158956 0.393930 0.012830 O\n0.426382 0.781388 0.743174 O\n0.049070 0.337118 0.364450 O\n0.341044 0.606070 0.512830 O\n0.461015 0.118241 0.996685 O\n0.799581 0.108617 0.072937 O\n0.453008 0.331081 0.632856 O\n0.073618 0.281388 0.743174 O\n0.954419 0.504672 0.606096 O\n0.200419 0.891383 0.927063 O\n0.970199 0.177711 0.133742 O\n0.953008 0.331081 0.867144 O\n0.247294 0.756170 0.995363 O\n0.653268 0.315580 0.612377 O\n0.954419 0.995328 0.106096 O\n0.950672 0.823717 0.362906 O\n0.450839 0.491487 0.603374 O\n0.752706 0.256170 0.504637 O\n0.200419 0.608617 0.427063 O\n0.450672 0.823717 0.137094 O\n0.188430 0.601101 0.069941 O\n0.752706 0.243830 0.004637 O\n0.045581 0.495328 0.393904 O\n0.841044 0.606070 0.987170 O\n0.953008 0.168919 0.367144 O\n0.700419 0.891383 0.572937 O\n0.252706 0.243830 0.495363 O\n0.573618 0.281388 0.756826 O\n0.046992 0.668919 0.132856 O\n0.153268 0.184420 0.387623 O\n0.049328 0.323717 0.137094 O\n0.029801 0.677711 0.366258 O\n0.573618 0.218612 0.256826 O\n0.146243 0.397707 0.473489 O\n0.646243 0.102293 0.526511 O\n0.454419 0.504672 0.893904 O\n0.453008 0.168919 0.132856 O\n0.049161 0.991487 0.603374 O\n0.252706 0.256170 0.995363 O\n0.426382 0.718612 0.243174 O\n0.688430 0.898899 0.930059 O\n0.811570 0.101101 0.430059 O\n0.529801 0.677711 0.133742 O\n0.450839 0.008513 0.103374 O\n0.158956 0.106070 0.512830 O\n0.546992 0.831081 0.867144 O\n0.853375 0.813100 0.881218 O\n0.646625 0.186900 0.381218 O\n0.146625 0.313100 0.618782 O\n0.658956 0.106070 0.987170 O\n0.950930 0.837118 0.135550 O\n0.049161 0.508513 0.103374 O\n0.468312 0.386459 0.018053 O\n0.961015 0.118241 0.503315 O\n0.926382 0.781388 0.756826 O\n0.311570 0.398899 0.569941 O\n0.468312 0.113541 0.518053 O\n0.531688 0.613541 0.981947 O\n0.545581 0.004672 0.606096 O\n0.549328 0.323717 0.362906 O\n0.853757 0.897707 0.026511 O\n0.311570 0.101101 0.069941 O\n0.747294 0.743830 0.004637 O\n0.549070 0.162882 0.635550 O\n0.038985 0.881759 0.496685 O\n0.038985 0.618241 0.996685 O\n0.658956 0.393930 0.487170 O\n0.146625 0.186900 0.118782 O\n0.299581 0.108617 0.427063 O\n0.529801 0.822289 0.633742 O\n0.853375 0.686900 0.381218 O\n0.188430 0.898899 0.569941 O\n0.799581 0.391383 0.572937 O\n0.341044 0.893930 0.012830 O\n0.353375 0.686900 0.118782 O\n0.531688 0.886459 0.481947 O\n0.846732 0.815580 0.612377 O\n0.545581 0.495328 0.106096 O\n0.688430 0.601101 0.430059 O\n0.811570 0.398899 0.930059 O\n0.450930 0.662882 0.864450 O\n0.046992 0.831081 0.632856 O\n0.461015 0.381759 0.496685 O\n0.950839 0.491487 0.896626 O\n0.853757 0.602293 0.526511 O\n0.353375 0.813100 0.618782 O\n0.926382 0.718612 0.256826 O\n0.353757 0.897707 0.473489 O\n0.029801 0.822289 0.866258 O\n0.546992 0.668919 0.367144 O\n0.247294 0.743830 0.495363 O\n0.846732 0.684420 0.112377 O\n0.970199 0.322289 0.633742 O\n0.049070 0.162882 0.864450 O\n0.968312 0.113541 0.981947 O\n",
"nsites": 192,
"nelements": 3,
"elements": [
"Al",
"P",
"O"
],
"chemical_system": "Al-O-P",
"density": 1.6839902341061168,
"density_atomic": 0.04989414527344329,
"volume": 3848.1468907373815,
"volume_molar": 12.069834500612943,
"formula_full": "Al32 P32 O128",
"formula_reduced": "AlPO4",
"formula_anonymous": "ABC4",
"energy": -1522.20779133,
"energy_per_atom": -7.92816557984375,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1434.27179133,
"band_gap": 5.5534,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0002573,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:05.603000Z",
"spacegroup": 61
},
{
"id": "mp-1205240",
"created_at": "2022-09-04T14:41:50.028718Z",
"structure_string": "Al8 B24 H240 N48\n1.0\n-0.000000 0.000000 13.497795\n13.630563 0.000000 -0.000000\n0.000000 15.407222 0.000000\nAl B H N\n8 24 240 48\ndirect\n0.935321 0.285854 0.866284 Al\n0.435321 0.214146 0.633716 Al\n0.064679 0.785854 0.633716 Al\n0.564679 0.714146 0.866284 Al\n0.064679 0.714146 0.133716 Al\n0.564679 0.785854 0.366284 Al\n0.935321 0.214146 0.366284 Al\n0.435321 0.285854 0.133716 Al\n0.083256 0.475109 0.671730 B\n0.583256 0.024891 0.828270 B\n0.916744 0.975109 0.828270 B\n0.416744 0.524891 0.671730 B\n0.916744 0.524891 0.328270 B\n0.416744 0.975109 0.171730 B\n0.083256 0.024891 0.171730 B\n0.583256 0.475109 0.328270 B\n0.882077 0.893760 0.412871 B\n0.382077 0.606240 0.087129 B\n0.117923 0.393760 0.087129 B\n0.617923 0.106240 0.412871 B\n0.117923 0.106240 0.587129 B\n0.617923 0.393760 0.912871 B\n0.882077 0.606240 0.912871 B\n0.382077 0.893760 0.587129 B\n0.721184 0.779420 0.124353 B\n0.221184 0.720580 0.375647 B\n0.278816 0.279420 0.375647 B\n0.778816 0.220580 0.124353 B\n0.278816 0.220580 0.875647 B\n0.778816 0.279420 0.624353 B\n0.721184 0.720580 0.624353 B\n0.221184 0.779420 0.875647 B\n0.978420 0.394363 0.419413 H\n0.478420 0.105637 0.080587 H\n0.021580 0.894363 0.080587 H\n0.521580 0.605637 0.419413 H\n0.021580 0.605637 0.580587 H\n0.521580 0.894363 0.919413 H\n0.978420 0.105637 0.919413 H\n0.478420 0.394363 0.580587 H\n0.945298 0.817918 0.031556 H\n0.445298 0.682082 0.468444 H\n0.054702 0.317918 0.468444 H\n0.554702 0.182082 0.031556 H\n0.054702 0.182082 0.968444 H\n0.554702 0.317918 0.531556 H\n0.945298 0.682082 0.531556 H\n0.445298 0.817918 0.968444 H\n0.941272 0.330509 0.503747 H\n0.441272 0.169491 0.996253 H\n0.058728 0.830509 0.996253 H\n0.558728 0.669491 0.503747 H\n0.058728 0.669491 0.496253 H\n0.558728 0.830509 0.003747 H\n0.941272 0.169491 0.003747 H\n0.441272 0.330509 0.496253 H\n0.965671 0.368256 0.266493 H\n0.465671 0.131744 0.233507 H\n0.034329 0.868256 0.233507 H\n0.534329 0.631744 0.266493 H\n0.034329 0.631744 0.733507 H\n0.534329 0.868256 0.766493 H\n0.965671 0.131744 0.766493 H\n0.465671 0.368256 0.733507 H\n0.949987 0.787706 0.261028 H\n0.449987 0.712294 0.238972 H\n0.050013 0.287706 0.238972 H\n0.550013 0.212293 0.261028 H\n0.050013 0.212293 0.738972 H\n0.550013 0.287706 0.761028 H\n0.949987 0.712294 0.761028 H\n0.449987 0.787706 0.738972 H\n0.935949 0.274514 0.205781 H\n0.435949 0.225486 0.294219 H\n0.064051 0.774514 0.294219 H\n0.564051 0.725486 0.205781 H\n0.064051 0.725486 0.794219 H\n0.564051 0.774514 0.705781 H\n0.935949 0.225486 0.705781 H\n0.435949 0.274514 0.794219 H\n0.913244 0.888321 0.571598 H\n0.413244 0.611679 0.928402 H\n0.086756 0.388321 0.928402 H\n0.586756 0.111679 0.571598 H\n0.086756 0.111679 0.428402 H\n0.586756 0.388321 0.071598 H\n0.913244 0.611679 0.071598 H\n0.413244 0.888321 0.428402 H\n0.915805 0.899841 0.678331 H\n0.415805 0.600159 0.821669 H\n0.084195 0.399841 0.821669 H\n0.584195 0.100159 0.678331 H\n0.084195 0.100159 0.321669 H\n0.584195 0.399841 0.178331 H\n0.915805 0.600159 0.178331 H\n0.415805 0.899841 0.321669 H\n0.869094 0.802250 0.632015 H\n0.369094 0.697750 0.867985 H\n0.130906 0.302250 0.867985 H\n0.630906 0.197750 0.632015 H\n0.130906 0.197750 0.367985 H\n0.630906 0.302250 0.132015 H\n0.869094 0.697750 0.132015 H\n0.369094 0.802250 0.367985 H\n0.825976 0.380376 0.751084 H\n0.325976 0.119624 0.748916 H\n0.174024 0.880376 0.748916 H\n0.674024 0.619624 0.751084 H\n0.174024 0.619624 0.248916 H\n0.674024 0.880376 0.251084 H\n0.825976 0.119624 0.251084 H\n0.325976 0.380376 0.248916 H\n0.871941 0.462029 0.819241 H\n0.371941 0.037971 0.680759 H\n0.128059 0.962029 0.680759 H\n0.628059 0.537971 0.819241 H\n0.128059 0.537971 0.180759 H\n0.628059 0.962029 0.319241 H\n0.871941 0.037971 0.319241 H\n0.371941 0.462029 0.180759 H\n0.940072 0.416997 0.741525 H\n0.440072 0.083003 0.758475 H\n0.059928 0.916997 0.758475 H\n0.559928 0.583003 0.741525 H\n0.059928 0.583003 0.258475 H\n0.559928 0.916997 0.241525 H\n0.940072 0.083003 0.241525 H\n0.440072 0.416997 0.258475 H\n0.946763 0.370325 0.018472 H\n0.446763 0.129675 0.481528 H\n0.053237 0.870325 0.481528 H\n0.553237 0.629675 0.018472 H\n0.053237 0.629675 0.981528 H\n0.553237 0.870325 0.518472 H\n0.946763 0.129675 0.518472 H\n0.446763 0.370325 0.981528 H\n0.861184 0.428180 0.964095 H\n0.361184 0.071820 0.535905 H\n0.138816 0.928180 0.535905 H\n0.638816 0.571820 0.964095 H\n0.138816 0.571820 0.035905 H\n0.638816 0.928180 0.464095 H\n0.861184 0.071820 0.464095 H\n0.361184 0.428180 0.035905 H\n0.835924 0.322144 0.010219 H\n0.335924 0.177856 0.489781 H\n0.164076 0.822144 0.489781 H\n0.664076 0.677856 0.010219 H\n0.164076 0.677856 0.989781 H\n0.664076 0.822144 0.510219 H\n0.835924 0.177856 0.510219 H\n0.335924 0.322144 0.989781 H\n0.741602 0.251426 0.385512 H\n0.241602 0.248574 0.114488 H\n0.258398 0.751426 0.114488 H\n0.758398 0.748574 0.385512 H\n0.258398 0.748574 0.614488 H\n0.758398 0.751426 0.885512 H\n0.741602 0.248574 0.885512 H\n0.241602 0.251426 0.614488 H\n0.721695 0.783405 0.788587 H\n0.221695 0.716595 0.711413 H\n0.278305 0.283405 0.711413 H\n0.778305 0.216595 0.788587 H\n0.278305 0.216595 0.211413 H\n0.778305 0.283405 0.288587 H\n0.721695 0.716595 0.288587 H\n0.221695 0.783405 0.211413 H\n0.799895 0.356472 0.369979 H\n0.299895 0.143528 0.130021 H\n0.200105 0.856472 0.130021 H\n0.700105 0.643528 0.369979 H\n0.200105 0.643528 0.630021 H\n0.700105 0.856472 0.869979 H\n0.799895 0.143528 0.869979 H\n0.299895 0.356472 0.630021 H\n0.085198 0.385222 0.675942 H\n0.585198 0.114778 0.824058 H\n0.914802 0.885222 0.824058 H\n0.414802 0.614778 0.675942 H\n0.914802 0.614778 0.324058 H\n0.414802 0.885222 0.175942 H\n0.085198 0.114778 0.175942 H\n0.585198 0.385222 0.324058 H\n0.858834 0.002459 0.884632 H\n0.358834 0.497541 0.615368 H\n0.141166 0.502459 0.615368 H\n0.641166 0.997541 0.884632 H\n0.141166 0.997541 0.115368 H\n0.641166 0.502459 0.384632 H\n0.858834 0.497541 0.384632 H\n0.358834 0.002459 0.115368 H\n0.892631 0.010759 0.757755 H\n0.392631 0.489241 0.742245 H\n0.107369 0.510759 0.742245 H\n0.607369 0.989241 0.757755 H\n0.107369 0.989241 0.242245 H\n0.607369 0.510759 0.257755 H\n0.892631 0.489241 0.257755 H\n0.392631 0.010759 0.242245 H\n0.998017 0.500941 0.653432 H\n0.498017 0.999059 0.846568 H\n0.001983 0.000941 0.846568 H\n0.501983 0.499059 0.653432 H\n0.001983 0.499059 0.346568 H\n0.501983 0.000941 0.153432 H\n0.998017 0.999059 0.153432 H\n0.498017 0.500941 0.346568 H\n0.892520 0.806087 0.429050 H\n0.392520 0.693913 0.070950 H\n0.107480 0.306087 0.070950 H\n0.607480 0.193913 0.429050 H\n0.107480 0.193913 0.570950 H\n0.607480 0.306087 0.929050 H\n0.892520 0.693913 0.929050 H\n0.392520 0.806087 0.570950 H\n0.963723 0.932972 0.405230 H\n0.463723 0.567028 0.094770 H\n0.036277 0.432972 0.094770 H\n0.536277 0.067028 0.405230 H\n0.036277 0.067028 0.594770 H\n0.536277 0.432972 0.905230 H\n0.963723 0.567028 0.905230 H\n0.463723 0.932972 0.594770 H\n0.836219 0.902913 0.344446 H\n0.336219 0.597087 0.155554 H\n0.163781 0.402913 0.155554 H\n0.663781 0.097087 0.344446 H\n0.163781 0.097087 0.655554 H\n0.663781 0.402913 0.844446 H\n0.836219 0.597087 0.844446 H\n0.336219 0.902913 0.655554 H\n0.834811 0.932977 0.471768 H\n0.334811 0.567023 0.028232 H\n0.165189 0.432977 0.028232 H\n0.665189 0.067023 0.471768 H\n0.165189 0.067023 0.528232 H\n0.665189 0.432977 0.971768 H\n0.834811 0.567023 0.971768 H\n0.334811 0.932977 0.528232 H\n0.858690 0.320949 0.613573 H\n0.358690 0.179051 0.886427 H\n0.141310 0.820949 0.886427 H\n0.641310 0.679051 0.613573 H\n0.141310 0.679051 0.386427 H\n0.641310 0.820949 0.113573 H\n0.858690 0.179051 0.113573 H\n0.358690 0.320949 0.386427 H\n0.763510 0.770800 0.054145 H\n0.263510 0.729200 0.445855 H\n0.236490 0.270800 0.445855 H\n0.736490 0.229200 0.054145 H\n0.236490 0.229200 0.945855 H\n0.736490 0.270800 0.554145 H\n0.763510 0.729200 0.554145 H\n0.263510 0.770800 0.945855 H\n0.773943 0.828771 0.172828 H\n0.273943 0.671229 0.327172 H\n0.226057 0.328771 0.327172 H\n0.726057 0.171229 0.172828 H\n0.226057 0.171229 0.827172 H\n0.726057 0.328771 0.672828 H\n0.773943 0.671229 0.672828 H\n0.273943 0.828771 0.827172 H\n0.707728 0.802671 0.655714 H\n0.207728 0.697329 0.844286 H\n0.292272 0.302671 0.844286 H\n0.792272 0.197329 0.655714 H\n0.292272 0.197329 0.344286 H\n0.792272 0.302671 0.155714 H\n0.707728 0.697329 0.155714 H\n0.207728 0.802671 0.344286 H\n0.982600 0.325750 0.447694 N\n0.482600 0.174250 0.052306 N\n0.017400 0.825750 0.052306 N\n0.517400 0.674250 0.447694 N\n0.017400 0.674250 0.552306 N\n0.517400 0.825750 0.947694 N\n0.982600 0.174250 0.947694 N\n0.482600 0.325750 0.552306 N\n0.977645 0.293890 0.259139 N\n0.477645 0.206110 0.240861 N\n0.022355 0.793890 0.240861 N\n0.522355 0.706110 0.259139 N\n0.022355 0.706110 0.740861 N\n0.522355 0.793890 0.759139 N\n0.977645 0.206110 0.759139 N\n0.477645 0.293890 0.740861 N\n0.927767 0.850831 0.628350 N\n0.427767 0.649169 0.871650 N\n0.072233 0.350831 0.871650 N\n0.572233 0.149169 0.628350 N\n0.072233 0.149169 0.371650 N\n0.572233 0.350831 0.128350 N\n0.927767 0.649169 0.128350 N\n0.427767 0.850831 0.371650 N\n0.887812 0.397336 0.787493 N\n0.387812 0.102664 0.712507 N\n0.112188 0.897336 0.712507 N\n0.612188 0.602664 0.787493 N\n0.112188 0.602664 0.212507 N\n0.612188 0.897336 0.287493 N\n0.887812 0.102664 0.287493 N\n0.387812 0.397336 0.212507 N\n0.889439 0.359056 0.975126 N\n0.389439 0.140944 0.524874 N\n0.110561 0.859056 0.524874 N\n0.610561 0.640944 0.975126 N\n0.110561 0.640944 0.024874 N\n0.610561 0.859056 0.475126 N\n0.889439 0.140944 0.475126 N\n0.389439 0.359056 0.024874 N\n0.799789 0.283444 0.352817 N\n0.299789 0.216556 0.147183 N\n0.200211 0.783444 0.147183 N\n0.700211 0.716556 0.352817 N\n0.200211 0.716556 0.647183 N\n0.700211 0.783444 0.852817 N\n0.799789 0.216556 0.852817 N\n0.299789 0.283444 0.647183 N\n",
"nsites": 320,
"nelements": 4,
"elements": [
"Al",
"B",
"H",
"N"
],
"chemical_system": "Al-B-H-N",
"density": 0.8139922773733809,
"density_atomic": 0.11288832149655349,
"volume": 2834.6599166129836,
"volume_molar": 5.33460032017914,
"formula_full": "Al8 B24 H240 N48",
"formula_reduced": "AlB3(H5N)6",
"formula_anonymous": "AB3C6D30",
"energy": -1524.54463,
"energy_per_atom": -4.76420196875,
"energy_above_hull": null,
"is_stable": null,
"decomposes_to": null,
"formation_energy": null,
"formation_energy_per_atom": null,
"energy_uncorrected": -1507.21663,
"band_gap": 5.5391,
"is_gap_direct": true,
"is_magnetic": false,
"total_magnetization": 0.0028133,
"is_theoretical": false,
"updated_at": "2021-11-28T01:35:27.452000Z",
"spacegroup": 60
}
]
}