{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12189","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nelements&page=12187","results":[{"id":"mp-1181575","created_at":"2022-09-04T14:42:23.610951Z","structure_string":"K3 Na8 Fe1 H12 S6 N2 O36\n1.0\n8.972496 -5.531882 0.000000\n8.972496 5.531882 0.000000\n5.561883 0.000000 8.953930\nK Na Fe H S N O\n3 8 1 12 6 2 36\ndirect\n0.000000 0.500000 0.500000 K\n0.500000 0.000000 0.500000 K\n0.500000 0.500000 0.000000 K\n0.872833 0.872833 0.872833 Na\n0.127167 0.127167 0.127167 Na\n0.726811 0.736759 0.265691 Na\n0.265691 0.726811 0.736759 Na\n0.736759 0.265691 0.726811 Na\n0.273189 0.263241 0.734309 Na\n0.734309 0.273189 0.263241 Na\n0.263241 0.734309 0.273189 Na\n0.000000 0.000000 0.000000 Fe\n0.611498 0.769903 0.037048 H\n0.037048 0.611498 0.769903 H\n0.769903 0.037048 0.611498 H\n0.388502 0.230097 0.962952 H\n0.962952 0.388502 0.230097 H\n0.230097 0.962952 0.388502 H\n0.751720 0.630070 0.036096 H\n0.036096 0.751720 0.630070 H\n0.630070 0.036096 0.751720 H\n0.248280 0.369930 0.963904 H\n0.963904 0.248280 0.369930 H\n0.369930 0.963904 0.248280 H\n0.900050 0.890554 0.377034 S\n0.377034 0.900050 0.890554 S\n0.890554 0.377034 0.900050 S\n0.099950 0.109446 0.622966 S\n0.622966 0.099950 0.109446 S\n0.109446 0.622966 0.099950 S\n0.572928 0.572928 0.572928 N\n0.427072 0.427072 0.427072 N\n0.991256 0.948425 0.213561 O\n0.213561 0.991256 0.948425 O\n0.948425 0.213561 0.991256 O\n0.008744 0.051575 0.786439 O\n0.786439 0.008744 0.051575 O\n0.051575 0.786439 0.008744 O\n0.808430 0.812474 0.386664 O\n0.386664 0.808430 0.812474 O\n0.812474 0.386664 0.808430 O\n0.191571 0.187526 0.613336 O\n0.613336 0.191571 0.187526 O\n0.187526 0.613336 0.191571 O\n0.011715 0.786261 0.457161 O\n0.457161 0.011715 0.786261 O\n0.786261 0.457161 0.011715 O\n0.988285 0.213739 0.542839 O\n0.542839 0.988285 0.213739 O\n0.213739 0.542839 0.988285 O\n0.804674 0.021288 0.432474 O\n0.432474 0.804674 0.021288 O\n0.021288 0.432474 0.804674 O\n0.195326 0.978712 0.567526 O\n0.567526 0.195326 0.978712 O\n0.978712 0.567526 0.195326 O\n0.729905 0.048349 0.711818 O\n0.711818 0.729905 0.048349 O\n0.048349 0.711818 0.729905 O\n0.270095 0.951651 0.288182 O\n0.288182 0.270095 0.951651 O\n0.951651 0.288182 0.270095 O\n0.705259 0.508655 0.504407 O\n0.504407 0.705259 0.508655 O\n0.508655 0.504407 0.705259 O\n0.294741 0.491345 0.495593 O\n0.495593 0.294741 0.491345 O\n0.491345 0.495593 0.294741 O\n","nsites":68,"nelements":7,"elements":["K","Na","Fe","H","S","N","O"],"chemical_system":"Fe-H-K-N-Na-O-S","density":2.177431971766487,"density_atomic":0.07650310132281948,"volume":888.8528546452121,"volume_molar":7.871760302354834,"formula_full":"K3 Na8 Fe1 H12 S6 N2 O36","formula_reduced":"K3Na8FeH12S6(NO18)2","formula_anonymous":"AB2C3D6E8F12G36","energy":-406.27293251,"energy_per_atom":-5.9746019486764705,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-379.28493251,"band_gap":2.1775,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":5.0006704,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.026000Z","spacegroup":148},{"id":"mp-1212630","created_at":"2022-09-04T14:41:59.928457Z","structure_string":"K2 Ba1 Na2 Ti4 Si8 W4 O28\n1.0\n7.162723 7.153710 0.000000\n-7.162723 7.153710 0.000000\n0.000000 3.846437 7.080434\nK Ba Na Ti Si W O\n2 1 2 4 8 4 28\ndirect\n0.208690 0.208690 0.966737 K\n0.018293 0.018293 0.619804 K\n0.559712 0.559712 0.576846 Ba\n0.755645 0.254747 0.253303 Na\n0.254747 0.755645 0.253303 Na\n0.858728 0.395283 0.770872 Ti\n0.395283 0.858728 0.770872 Ti\n0.139598 0.626649 0.768864 Ti\n0.626649 0.139598 0.768864 Ti\n0.945398 0.727729 0.488786 Si\n0.727729 0.945398 0.488786 Si\n0.202042 0.409521 0.535929 Si\n0.409521 0.202042 0.535929 Si\n0.048366 0.827286 0.039037 Si\n0.827286 0.048366 0.039037 Si\n0.315891 0.529456 0.089491 Si\n0.529456 0.315891 0.089491 Si\n0.947911 0.437242 0.326421 W\n0.437242 0.947911 0.326421 W\n0.805365 0.588680 0.024725 W\n0.588680 0.805365 0.024725 W\n0.291674 0.501705 0.311898 O\n0.501705 0.291674 0.311898 O\n0.875982 0.875982 0.485911 O\n0.245948 0.245948 0.582796 O\n0.244607 0.480851 0.665514 O\n0.480851 0.244607 0.665514 O\n0.084387 0.733781 0.544258 O\n0.733781 0.084387 0.544258 O\n0.965769 0.498433 0.861943 O\n0.498433 0.965769 0.861943 O\n0.682744 0.416856 0.983282 O\n0.416856 0.682744 0.983282 O\n0.036575 0.394674 0.557470 O\n0.394674 0.036575 0.557470 O\n0.406629 0.406629 0.022741 O\n0.973872 0.973872 0.015610 O\n0.165455 0.523489 0.058118 O\n0.523489 0.165455 0.058118 O\n0.877968 0.216848 0.950879 O\n0.216848 0.877968 0.950879 O\n0.756537 0.317800 0.651239 O\n0.317800 0.756537 0.651239 O\n0.008061 0.734857 0.264838 O\n0.734857 0.008061 0.264838 O\n0.998335 0.739268 0.929574 O\n0.739268 0.998335 0.929574 O\n0.827039 0.589026 0.601587 O\n0.589026 0.827039 0.601587 O\n","nsites":49,"nelements":7,"elements":["K","Ba","Na","Ti","Si","W","O"],"chemical_system":"Ba-K-Na-O-Si-Ti-W","density":4.25888311969573,"density_atomic":0.06752999517126473,"volume":725.6034873944491,"volume_molar":8.917727218441344,"formula_full":"K2 Ba1 Na2 Ti4 Si8 W4 O28","formula_reduced":"K2BaNa2Ti4Si8(WO7)4","formula_anonymous":"AB2C2D4E4F8G28","energy":-397.0297137600001,"energy_per_atom":-8.102647219591839,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-360.04171376,"band_gap":0.1038999999999994,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":18.0032621,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.532000Z","spacegroup":8},{"id":"mp-1195290","created_at":"2022-09-04T14:42:02.166147Z","structure_string":"Ga12 Si20 P40 H144 C48 N16 Cl44\n1.0\n-14.253279 0.000000 0.680234\n-0.021990 0.000000 -15.269059\n0.000000 -26.207070 0.000000\nGa Si P H C N Cl\n12 20 40 144 48 16 44\ndirect\n0.763005 0.859704 0.812750 Ga\n0.236995 0.640296 0.312750 Ga\n0.236995 0.140296 0.187250 Ga\n0.763005 0.359704 0.687250 Ga\n0.742777 0.709334 0.457096 Ga\n0.257223 0.790666 0.957096 Ga\n0.257223 0.290666 0.542904 Ga\n0.742777 0.209335 0.042904 Ga\n0.700795 0.608964 0.825798 Ga\n0.299205 0.891036 0.325798 Ga\n0.299205 0.391036 0.174202 Ga\n0.700795 0.108964 0.674202 Ga\n0.232926 0.743354 0.623147 Si\n0.767074 0.756646 0.123147 Si\n0.767074 0.256646 0.376853 Si\n0.232926 0.243354 0.876853 Si\n0.097500 0.561946 0.635393 Si\n0.902500 0.938054 0.135393 Si\n0.902500 0.438054 0.364607 Si\n0.097500 0.061946 0.864607 Si\n0.343504 0.703983 0.514176 Si\n0.656496 0.796017 0.014176 Si\n0.656496 0.296017 0.485824 Si\n0.343504 0.203983 0.985824 Si\n0.177199 0.950055 0.602956 Si\n0.822801 0.549945 0.102956 Si\n0.822801 0.049945 0.397044 Si\n0.177199 0.450055 0.897044 Si\n0.312392 0.764485 0.741409 Si\n0.687608 0.735515 0.241409 Si\n0.687608 0.235515 0.258591 Si\n0.312392 0.264485 0.758591 Si\n0.400370 0.716374 0.632595 P\n0.599630 0.783626 0.132595 P\n0.599630 0.283626 0.367405 P\n0.400370 0.216374 0.867405 P\n0.063798 0.766536 0.619038 P\n0.936202 0.733464 0.119038 P\n0.936202 0.233464 0.380962 P\n0.063798 0.266536 0.880962 P\n0.961052 0.794893 0.677892 P\n0.038948 0.705107 0.177892 P\n0.038948 0.205107 0.322108 P\n0.961052 0.294893 0.822108 P\n0.955793 0.765253 0.559810 P\n0.044207 0.734747 0.059810 P\n0.044207 0.234747 0.440190 P\n0.955793 0.265253 0.940190 P\n0.476508 0.597930 0.647942 P\n0.523492 0.902070 0.147942 P\n0.523492 0.402070 0.352058 P\n0.476508 0.097930 0.852058 P\n0.531806 0.795702 0.630231 P\n0.468194 0.704298 0.130231 P\n0.468194 0.204298 0.369769 P\n0.531806 0.295702 0.869769 P\n0.863255 0.717766 0.624889 P\n0.136745 0.782234 0.124889 P\n0.136745 0.282234 0.375111 P\n0.863255 0.217766 0.875111 P\n0.580088 0.693630 0.685703 P\n0.419912 0.806370 0.185703 P\n0.419912 0.306370 0.314297 P\n0.580088 0.193630 0.814297 P\n0.885436 0.858658 0.612958 P\n0.114564 0.641342 0.112958 P\n0.114564 0.141342 0.387042 P\n0.885436 0.358658 0.887042 P\n0.592170 0.669490 0.603710 P\n0.407830 0.830510 0.103710 P\n0.407830 0.330510 0.396290 P\n0.592170 0.169490 0.896290 P\n0.253014 0.534254 0.673530 H\n0.746986 0.965746 0.173530 H\n0.746986 0.465746 0.326470 H\n0.253014 0.034254 0.826470 H\n0.200881 0.438790 0.644386 H\n0.799119 0.061210 0.144386 H\n0.799119 0.561210 0.355614 H\n0.200881 0.938790 0.855614 H\n0.255390 0.520535 0.605496 H\n0.744610 0.979465 0.105496 H\n0.744610 0.479465 0.394504 H\n0.255390 0.020535 0.894504 H\n0.063671 0.532068 0.543733 H\n0.936329 0.967932 0.043733 H\n0.936329 0.467932 0.456267 H\n0.063671 0.032068 0.956267 H\n0.018801 0.447219 0.584277 H\n0.981199 0.052781 0.084277 H\n0.981199 0.552781 0.415723 H\n0.018801 0.947219 0.915723 H\n0.957080 0.544746 0.578688 H\n0.042920 0.955254 0.078688 H\n0.042920 0.455254 0.421312 H\n0.957080 0.044746 0.921312 H\n0.959570 0.571704 0.693904 H\n0.040430 0.928296 0.193904 H\n0.040430 0.428296 0.306096 H\n0.959570 0.071704 0.806096 H\n0.021297 0.475731 0.703668 H\n0.978703 0.024269 0.203668 H\n0.978703 0.524269 0.296332 H\n0.021297 0.975731 0.796332 H\n0.067451 0.577335 0.728585 H\n0.932549 0.922665 0.228585 H\n0.932549 0.422665 0.271415 H\n0.067451 0.077335 0.771415 H\n0.339677 0.940665 0.568982 H\n0.660323 0.559335 0.068982 H\n0.660323 0.059335 0.431018 H\n0.339677 0.440665 0.931018 H\n0.319925 0.044588 0.595766 H\n0.680075 0.455412 0.095766 H\n0.680075 0.955412 0.404234 H\n0.319925 0.544588 0.904234 H\n0.340621 0.955159 0.636805 H\n0.659379 0.544841 0.136805 H\n0.659379 0.044841 0.363195 H\n0.340621 0.455159 0.863195 H\n0.480950 0.810557 0.509283 H\n0.519050 0.689443 0.009283 H\n0.519050 0.189443 0.490717 H\n0.480950 0.310557 0.990717 H\n0.429442 0.790151 0.449028 H\n0.570558 0.709849 0.949028 H\n0.570558 0.209849 0.550972 H\n0.429442 0.290151 0.050972 H\n0.374139 0.861128 0.492024 H\n0.625861 0.638872 0.992024 H\n0.625861 0.138872 0.507976 H\n0.374139 0.361128 0.007976 H\n0.139049 0.735932 0.743442 H\n0.860951 0.764068 0.243442 H\n0.860951 0.264068 0.256558 H\n0.139049 0.235932 0.756558 H\n0.179685 0.797961 0.796612 H\n0.820315 0.702039 0.296612 H\n0.820315 0.202039 0.203388 H\n0.179685 0.297961 0.703388 H\n0.168515 0.850605 0.736479 H\n0.831485 0.649395 0.236479 H\n0.831485 0.149395 0.263521 H\n0.168515 0.350605 0.763521 H\n0.372134 0.544382 0.521212 H\n0.627866 0.955618 0.021212 H\n0.627866 0.455618 0.478788 H\n0.372134 0.044382 0.978788 H\n0.402381 0.588501 0.460599 H\n0.597619 0.911499 0.960599 H\n0.597619 0.411499 0.539401 H\n0.402381 0.088501 0.039401 H\n0.480422 0.607567 0.511991 H\n0.519578 0.892433 0.011991 H\n0.519578 0.392433 0.488009 H\n0.480422 0.107567 0.988009 H\n0.419882 0.651130 0.772989 H\n0.580118 0.848870 0.272989 H\n0.580118 0.348870 0.227011 H\n0.419882 0.151130 0.727011 H\n0.333207 0.676951 0.818084 H\n0.666793 0.823049 0.318084 H\n0.666793 0.323049 0.181916 H\n0.333207 0.176951 0.681916 H\n0.302103 0.607234 0.765716 H\n0.697897 0.892766 0.265716 H\n0.697897 0.392766 0.234284 H\n0.302103 0.107234 0.734284 H\n0.154900 0.990915 0.693824 H\n0.845100 0.509085 0.193824 H\n0.845100 0.009085 0.306176 H\n0.154900 0.490915 0.806176 H\n0.137559 0.080098 0.651504 H\n0.862441 0.419902 0.151504 H\n0.862441 0.919902 0.348496 H\n0.137559 0.580098 0.848496 H\n0.047291 0.997796 0.659344 H\n0.952709 0.502204 0.159344 H\n0.952709 0.002204 0.340656 H\n0.047291 0.497796 0.840656 H\n0.185453 0.757565 0.493704 H\n0.814547 0.742435 0.993704 H\n0.814547 0.242435 0.506296 H\n0.185453 0.257565 0.006296 H\n0.225789 0.686382 0.446132 H\n0.774212 0.813618 0.946132 H\n0.774212 0.313618 0.553868 H\n0.225789 0.186382 0.053868 H\n0.181223 0.640966 0.503860 H\n0.818777 0.859034 0.003860 H\n0.818777 0.359034 0.496140 H\n0.181223 0.140966 0.996140 H\n0.044557 0.962887 0.541849 H\n0.955443 0.537113 0.041849 H\n0.955443 0.037113 0.458151 H\n0.044557 0.462887 0.958151 H\n0.129701 0.050923 0.536528 H\n0.870299 0.449077 0.036528 H\n0.870299 0.949077 0.463472 H\n0.129701 0.550923 0.963472 H\n0.152732 0.947736 0.508996 H\n0.847268 0.552264 0.008996 H\n0.847268 0.052264 0.491004 H\n0.152732 0.447736 0.991004 H\n0.374396 0.919030 0.735927 H\n0.625604 0.580970 0.235927 H\n0.625604 0.080970 0.264073 H\n0.374396 0.419030 0.764073 H\n0.387718 0.873811 0.798050 H\n0.612282 0.626189 0.298050 H\n0.612282 0.126189 0.201950 H\n0.387718 0.373811 0.701950 H\n0.467078 0.847696 0.749011 H\n0.532922 0.652304 0.249011 H\n0.532922 0.152304 0.250989 H\n0.467078 0.347696 0.750989 H\n0.212951 0.509960 0.640159 C\n0.787049 0.990040 0.140159 C\n0.787049 0.490040 0.359841 C\n0.212951 0.009960 0.859841 C\n0.027573 0.518786 0.580138 C\n0.972427 0.981214 0.080138 C\n0.972427 0.481214 0.419862 C\n0.027573 0.018786 0.919862 C\n0.030276 0.546406 0.696032 C\n0.969724 0.953594 0.196032 C\n0.969724 0.453594 0.303968 C\n0.030276 0.046406 0.803968 C\n0.306507 0.973743 0.601054 C\n0.693493 0.526257 0.101054 C\n0.693493 0.026257 0.398946 C\n0.306507 0.473743 0.898946 C\n0.413347 0.801009 0.489468 C\n0.586653 0.698991 0.989468 C\n0.586653 0.198991 0.510532 C\n0.413347 0.301009 0.010532 C\n0.188217 0.789776 0.755225 C\n0.811783 0.710224 0.255225 C\n0.811783 0.210224 0.244775 C\n0.188217 0.289776 0.744775 C\n0.405763 0.601490 0.501845 C\n0.594237 0.898510 0.001845 C\n0.594237 0.398510 0.498155 C\n0.405763 0.101490 0.998155 C\n0.345502 0.665230 0.777288 C\n0.654498 0.834770 0.277288 C\n0.654498 0.334770 0.222712 C\n0.345502 0.165230 0.722712 C\n0.123764 0.009324 0.657208 C\n0.876236 0.490676 0.157208 C\n0.876236 0.990676 0.342792 C\n0.123764 0.509324 0.842792 C\n0.222326 0.696834 0.487531 C\n0.777674 0.803166 0.987531 C\n0.777674 0.303166 0.512469 C\n0.222326 0.196834 0.012469 C\n0.120252 0.979625 0.541754 C\n0.879748 0.520375 0.041754 C\n0.879748 0.020375 0.458246 C\n0.120252 0.479625 0.958246 C\n0.393315 0.860113 0.756972 C\n0.606685 0.639887 0.256972 C\n0.606685 0.139887 0.243028 C\n0.393315 0.360113 0.743028 C\n0.161450 0.832679 0.613294 N\n0.838550 0.667321 0.113294 N\n0.838550 0.167321 0.386706 N\n0.161450 0.332679 0.886706 N\n0.128369 0.677960 0.626493 N\n0.871631 0.822040 0.126493 N\n0.871631 0.322040 0.373507 N\n0.128369 0.177960 0.873507 N\n0.315139 0.743304 0.673327 N\n0.684861 0.756696 0.173327 N\n0.684861 0.256696 0.326673 N\n0.315139 0.243304 0.826673 N\n0.326196 0.718250 0.582724 N\n0.673804 0.781750 0.082724 N\n0.673804 0.281750 0.417276 N\n0.326196 0.218250 0.917276 N\n0.715423 0.818877 0.510268 Cl\n0.284577 0.681123 0.010268 Cl\n0.284577 0.181123 0.489732 Cl\n0.715423 0.318877 0.989732 Cl\n0.649259 0.752612 0.838461 Cl\n0.350741 0.747388 0.338461 Cl\n0.350741 0.247388 0.161539 Cl\n0.649259 0.252612 0.661539 Cl\n0.799580 0.620268 0.763379 Cl\n0.200420 0.879732 0.263379 Cl\n0.200420 0.379732 0.236621 Cl\n0.799580 0.120268 0.736621 Cl\n0.745931 0.868369 0.730080 Cl\n0.254069 0.631631 0.230080 Cl\n0.254069 0.131631 0.269920 Cl\n0.745931 0.368369 0.769920 Cl\n0.897925 0.817760 0.837868 Cl\n0.102075 0.682240 0.337868 Cl\n0.102075 0.182240 0.162132 Cl\n0.897925 0.317760 0.662132 Cl\n0.777482 0.595561 0.504429 Cl\n0.222518 0.904439 0.004429 Cl\n0.222518 0.404439 0.495571 Cl\n0.777482 0.095561 0.995571 Cl\n0.718227 0.974270 0.854188 Cl\n0.281773 0.525730 0.354188 Cl\n0.281773 0.025730 0.145812 Cl\n0.718227 0.474270 0.645812 Cl\n0.617598 0.677681 0.410492 Cl\n0.382402 0.822319 0.910492 Cl\n0.382402 0.322319 0.589508 Cl\n0.617598 0.177681 0.089508 Cl\n0.862056 0.748410 0.407427 Cl\n0.137944 0.751590 0.907427 Cl\n0.137944 0.251590 0.592573 Cl\n0.862056 0.248410 0.092573 Cl\n0.568596 0.539219 0.807413 Cl\n0.431404 0.960781 0.307413 Cl\n0.431404 0.460781 0.192587 Cl\n0.568596 0.039219 0.692587 Cl\n0.759087 0.571028 0.898488 Cl\n0.240913 0.928972 0.398488 Cl\n0.240913 0.428972 0.101512 Cl\n0.759087 0.071028 0.601512 Cl\n","nsites":324,"nelements":7,"elements":["Ga","Si","P","H","C","N","Cl"],"chemical_system":"C-Cl-Ga-H-N-P-Si","density":1.4972454468269762,"density_atomic":0.05680278550441748,"volume":5703.945627363695,"volume_molar":10.601840572645273,"formula_full":"Ga12 Si20 P40 H144 C48 N16 Cl44","formula_reduced":"Ga3Si5P10H36C12N4Cl11","formula_anonymous":"A3B4C5D10E11F12G36","energy":-1662.5520139399998,"energy_per_atom":-5.1313333763580244,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1635.53601394,"band_gap":3.1262,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.2e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:35:37.314000Z","spacegroup":14},{"id":"mp-1224548","created_at":"2022-09-04T14:42:04.790548Z","structure_string":"K3 Na7 Mg2 H12 S6 N2 O36\n1.0\n8.717150 -5.530831 0.000000\n8.717150 5.530831 0.000000\n5.207965 0.000000 8.913804\nK Na Mg H S N O\n3 7 2 12 6 2 36\ndirect\n0.999107 0.500672 0.502021 K\n0.500672 0.502021 0.999107 K\n0.502021 0.999107 0.500672 K\n0.271847 0.739647 0.259032 Na\n0.739647 0.259032 0.271847 Na\n0.259032 0.271847 0.739647 Na\n0.723921 0.267597 0.739178 Na\n0.267597 0.739178 0.723921 Na\n0.739178 0.723921 0.267597 Na\n0.127962 0.127962 0.127962 Na\n0.001664 0.001664 0.001664 Mg\n0.876759 0.876759 0.876759 Mg\n0.233796 0.967254 0.376765 H\n0.967254 0.376765 0.233796 H\n0.376765 0.233796 0.967254 H\n0.776057 0.015315 0.633374 H\n0.015315 0.633374 0.776057 H\n0.633374 0.776057 0.015315 H\n0.378070 0.964232 0.240761 H\n0.964232 0.240761 0.378070 H\n0.240761 0.378070 0.964232 H\n0.633503 0.017998 0.772622 H\n0.017998 0.772622 0.633503 H\n0.772622 0.633503 0.017998 H\n0.100866 0.621991 0.095405 S\n0.621991 0.095405 0.100866 S\n0.095405 0.100866 0.621991 S\n0.892416 0.387695 0.897298 S\n0.387695 0.897298 0.892416 S\n0.897298 0.892416 0.387695 S\n0.427649 0.427649 0.427649 N\n0.572059 0.572059 0.572059 N\n0.189674 0.625543 0.173269 O\n0.625543 0.173269 0.189674 O\n0.173269 0.189674 0.625543 O\n0.798964 0.399874 0.814031 O\n0.399874 0.814031 0.798964 O\n0.814031 0.798964 0.399874 O\n0.016877 0.782020 0.021785 O\n0.782020 0.021785 0.016877 O\n0.021785 0.016877 0.782020 O\n0.969368 0.225425 0.964184 O\n0.225425 0.964184 0.969368 O\n0.964184 0.969368 0.225425 O\n0.985794 0.545717 0.203706 O\n0.545717 0.203706 0.985794 O\n0.203706 0.985794 0.545717 O\n0.010853 0.462996 0.792545 O\n0.462996 0.792545 0.010853 O\n0.792545 0.010853 0.462996 O\n0.200706 0.551764 0.973780 O\n0.551764 0.973780 0.200706 O\n0.973780 0.200706 0.551764 O\n0.796356 0.456685 0.021350 O\n0.456685 0.021350 0.796356 O\n0.021350 0.796356 0.456685 O\n0.296125 0.506269 0.481058 O\n0.506269 0.481058 0.296125 O\n0.481058 0.296125 0.506269 O\n0.703638 0.495172 0.516478 O\n0.495172 0.516478 0.703638 O\n0.516478 0.703638 0.495172 O\n0.276901 0.277566 0.951221 O\n0.277566 0.951221 0.276901 O\n0.951221 0.276901 0.277566 O\n0.738812 0.739795 0.019154 O\n0.739795 0.019154 0.738812 O\n0.019154 0.738812 0.739795 O\n","nsites":68,"nelements":7,"elements":["K","Na","Mg","H","S","N","O"],"chemical_system":"H-K-Mg-N-Na-O-S","density":2.1933387764272143,"density_atomic":0.07911356027043556,"volume":859.5239522473032,"volume_molar":7.612020922095263,"formula_full":"K3 Na7 Mg2 H12 S6 N2 O36","formula_reduced":"K3Na7Mg2H12S6(NO18)2","formula_anonymous":"A2B2C3D6E7F12G36","energy":-405.15411796,"energy_per_atom":-5.9581487935294115,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-380.42211796,"band_gap":3.4588,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0026075,"is_theoretical":true,"updated_at":"2021-11-28T01:35:32.958000Z","spacegroup":146},{"id":"mp-1195164","created_at":"2022-09-04T14:42:02.097835Z","structure_string":"Cu4 B4 P16 H96 C32 S16 F16\n1.0\n12.857830 0.000000 0.000000\n0.000000 15.708738 0.000000\n-2.069149 0.000000 12.417669\nCu B P H C S F\n4 4 16 96 32 16 16\ndirect\n0.215152 0.118295 0.481022 Cu\n0.784848 0.618295 0.018978 Cu\n0.784848 0.881705 0.518978 Cu\n0.215152 0.381705 0.981022 Cu\n0.282259 0.872215 0.022409 B\n0.717741 0.372215 0.477591 B\n0.717741 0.127785 0.977591 B\n0.282259 0.627785 0.522409 B\n0.364330 0.083927 0.720860 P\n0.635670 0.583927 0.779140 P\n0.635670 0.916073 0.279140 P\n0.364330 0.416073 0.220860 P\n0.460120 0.155885 0.615326 P\n0.539880 0.655885 0.884674 P\n0.539880 0.844115 0.384674 P\n0.460120 0.344115 0.115326 P\n0.004881 0.185728 0.309952 P\n0.995119 0.685728 0.190048 P\n0.995119 0.814272 0.690048 P\n0.004881 0.314272 0.809952 P\n0.078771 0.069289 0.250201 P\n0.921229 0.569289 0.249799 P\n0.921229 0.930711 0.749799 P\n0.078771 0.430711 0.750201 P\n0.377863 0.182455 0.869355 H\n0.622137 0.682455 0.630645 H\n0.622137 0.817545 0.130645 H\n0.377863 0.317545 0.369355 H\n0.361615 0.073815 0.907961 H\n0.638385 0.573815 0.592039 H\n0.638385 0.926185 0.092039 H\n0.361615 0.426185 0.407961 H\n0.488169 0.109846 0.884266 H\n0.511831 0.609846 0.615734 H\n0.511831 0.890154 0.115734 H\n0.488169 0.390154 0.384266 H\n0.381749 0.951028 0.630705 H\n0.618251 0.451028 0.869295 H\n0.618251 0.048972 0.369295 H\n0.381749 0.548972 0.130705 H\n0.492402 0.968156 0.735208 H\n0.507598 0.468156 0.764792 H\n0.507598 0.031844 0.264792 H\n0.492402 0.531844 0.235208 H\n0.367715 0.937747 0.769801 H\n0.632285 0.437747 0.730199 H\n0.632285 0.062253 0.230199 H\n0.367715 0.562253 0.269801 H\n0.605600 0.056778 0.627548 H\n0.394400 0.556778 0.872452 H\n0.394400 0.943222 0.372452 H\n0.605600 0.443222 0.127548 H\n0.640647 0.163350 0.597266 H\n0.359353 0.663350 0.902734 H\n0.359353 0.836650 0.402734 H\n0.640647 0.336650 0.097266 H\n0.627252 0.135918 0.732705 H\n0.372748 0.635918 0.767295 H\n0.372748 0.864082 0.267295 H\n0.627252 0.364082 0.232705 H\n0.374487 0.289176 0.635434 H\n0.625513 0.789176 0.864566 H\n0.625513 0.710824 0.364566 H\n0.374487 0.210824 0.135434 H\n0.482880 0.273760 0.743791 H\n0.517120 0.773760 0.756209 H\n0.517120 0.726240 0.256209 H\n0.482880 0.226240 0.243791 H\n0.507697 0.301967 0.612084 H\n0.492303 0.801967 0.887916 H\n0.492303 0.698033 0.387916 H\n0.507697 0.198033 0.112084 H\n0.016123 0.272885 0.153950 H\n0.983877 0.772885 0.346050 H\n0.983877 0.727115 0.846050 H\n0.016123 0.227115 0.653950 H\n0.892493 0.216306 0.141392 H\n0.107507 0.716306 0.358608 H\n0.107507 0.783694 0.858608 H\n0.892493 0.283694 0.641392 H\n0.915673 0.307814 0.226833 H\n0.084327 0.807814 0.273167 H\n0.084327 0.692186 0.773167 H\n0.915673 0.192186 0.726833 H\n0.921368 0.104076 0.433046 H\n0.078632 0.604076 0.066954 H\n0.078632 0.895924 0.566954 H\n0.921368 0.395924 0.933046 H\n0.854052 0.202641 0.393980 H\n0.145948 0.702641 0.106020 H\n0.145948 0.797359 0.606020 H\n0.854052 0.297359 0.893980 H\n0.837389 0.112796 0.304449 H\n0.162611 0.612796 0.195551 H\n0.162611 0.887204 0.695551 H\n0.837389 0.387204 0.804449 H\n0.921223 0.985613 0.197704 H\n0.078777 0.485613 0.302296 H\n0.078777 0.014387 0.802296 H\n0.921223 0.514387 0.697704 H\n0.947249 0.054383 0.090733 H\n0.052751 0.554383 0.409267 H\n0.052751 0.945617 0.909267 H\n0.947249 0.445617 0.590733 H\n0.024808 0.959825 0.123433 H\n0.975192 0.459825 0.376567 H\n0.975192 0.040175 0.876567 H\n0.024808 0.540175 0.623433 H\n0.225916 0.155127 0.224922 H\n0.774084 0.655127 0.275078 H\n0.774084 0.844873 0.775078 H\n0.225916 0.344873 0.724922 H\n0.220498 0.055709 0.152375 H\n0.779502 0.555709 0.347625 H\n0.779502 0.944291 0.847625 H\n0.220498 0.444291 0.652375 H\n0.137516 0.143171 0.099573 H\n0.862484 0.643171 0.400427 H\n0.862484 0.856829 0.900427 H\n0.137516 0.356829 0.599573 H\n0.402815 0.116358 0.859304 C\n0.597185 0.616358 0.640696 C\n0.597185 0.883642 0.140696 C\n0.402815 0.383642 0.359304 C\n0.406654 0.974399 0.713242 C\n0.593346 0.474399 0.786758 C\n0.593346 0.025601 0.286758 C\n0.406654 0.525601 0.213242 C\n0.596830 0.124063 0.647119 C\n0.403170 0.624063 0.852881 C\n0.403170 0.875937 0.352881 C\n0.596830 0.375937 0.147119 C\n0.455430 0.266161 0.656700 C\n0.544570 0.766161 0.843300 C\n0.544570 0.733839 0.343300 C\n0.455430 0.233839 0.156700 C\n0.952690 0.251907 0.196064 C\n0.047310 0.751907 0.303936 C\n0.047310 0.748093 0.803936 C\n0.952690 0.248093 0.696064 C\n0.893028 0.146826 0.365593 C\n0.106972 0.646826 0.134407 C\n0.106972 0.853174 0.634407 C\n0.893028 0.353174 0.865593 C\n0.982577 0.011866 0.156354 C\n0.017423 0.511866 0.343646 C\n0.017423 0.988134 0.843646 C\n0.982577 0.488134 0.656354 C\n0.174857 0.110487 0.173447 C\n0.825143 0.610487 0.326553 C\n0.825143 0.889513 0.826553 C\n0.174857 0.389513 0.673447 C\n0.213508 0.105332 0.664128 S\n0.786492 0.605332 0.835872 S\n0.786492 0.894668 0.335872 S\n0.213508 0.394668 0.164128 S\n0.393966 0.132795 0.464239 S\n0.606034 0.632795 0.035761 S\n0.606034 0.867205 0.535761 S\n0.393966 0.367205 0.964239 S\n0.117946 0.239553 0.414905 S\n0.882054 0.739553 0.085095 S\n0.882054 0.760447 0.585095 S\n0.117946 0.260447 0.914905 S\n0.140077 0.003125 0.379742 S\n0.859923 0.503125 0.120258 S\n0.859923 0.996875 0.620258 S\n0.140077 0.496875 0.879742 S\n0.275377 0.873063 0.908284 F\n0.724623 0.373063 0.591716 F\n0.724623 0.126937 0.091716 F\n0.275377 0.626937 0.408284 F\n0.179071 0.869431 0.049186 F\n0.820929 0.369431 0.450814 F\n0.820929 0.130569 0.950814 F\n0.179071 0.630569 0.549186 F\n0.334605 0.947248 0.066514 F\n0.665395 0.447248 0.433486 F\n0.665395 0.052752 0.933486 F\n0.334605 0.552752 0.566514 F\n0.340037 0.799542 0.065273 F\n0.659963 0.299542 0.434727 F\n0.659963 0.200458 0.934727 F\n0.340037 0.700458 0.565273 F\n","nsites":184,"nelements":7,"elements":["Cu","B","P","H","C","S","F"],"chemical_system":"B-C-Cu-F-H-P-S","density":1.3844603130150794,"density_atomic":0.0733615954930731,"volume":2508.12429532525,"volume_molar":8.208846494578514,"formula_full":"Cu4 B4 P16 H96 C32 S16 F16","formula_reduced":"CuBP4H24C8(SF)4","formula_anonymous":"ABC4D4E4F8G24","energy":-960.2813068000002,"energy_per_atom":-5.2189201456521745,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-944.8413068,"band_gap":3.1191,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1849489,"is_theoretical":false,"updated_at":"2021-11-28T01:35:35.673000Z","spacegroup":14},{"id":"mp-1235008","created_at":"2022-09-04T14:42:37.873162Z","structure_string":"Mg1 Zn1 H20 Pt1 C4 N4 O12\n1.0\n-7.472070 0.000000 0.000000\n0.000000 -8.648330 -0.000000\n3.736036 4.324165 7.549814\nMg Zn H Pt C N O\n1 1 20 1 4 4 12\ndirect\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.500000 -0.000000 Zn\n0.482926 0.857053 0.187458 H\n0.704533 0.330406 0.187458 H\n0.295467 0.142947 0.812542 H\n0.517074 0.669594 0.812542 H\n0.660136 0.045105 0.321502 H\n0.661366 0.276397 0.321502 H\n0.338634 0.954895 0.678498 H\n0.339864 0.723603 0.678498 H\n0.703012 0.856557 0.187764 H\n0.484753 0.331207 0.187764 H\n0.515247 0.143443 0.812236 H\n0.296988 0.668793 0.812236 H\n0.947563 0.791769 0.895471 H\n0.947908 0.103702 0.895471 H\n0.052092 0.208231 0.104529 H\n0.052437 0.896298 0.104529 H\n0.920992 0.815689 0.632056 H\n0.711064 0.816367 0.632056 H\n0.288936 0.184311 0.367944 H\n0.079008 0.183633 0.367944 H\n0.500000 0.000000 -0.000000 Pt\n0.923773 0.318044 0.637136 C\n0.713364 0.319093 0.637136 C\n0.286636 0.681956 0.362864 C\n0.076227 0.680907 0.362864 C\n0.597898 0.932729 0.197020 N\n0.599120 0.264291 0.197020 N\n0.400880 0.067271 0.802980 N\n0.402102 0.735709 0.802980 N\n0.075335 0.393337 0.789465 O\n0.714130 0.396126 0.789465 O\n0.285870 0.606663 0.210535 O\n0.924665 0.603874 0.210535 O\n0.927451 0.244016 0.489527 O\n0.562075 0.245512 0.489527 O\n0.437925 0.755984 0.510473 O\n0.072549 0.754488 0.510473 O\n0.000000 0.774870 -0.000000 O\n0.000000 0.225130 -0.000000 O\n0.856069 0.856069 0.712138 O\n0.143931 0.143931 0.287862 O\n","nsites":43,"nelements":7,"elements":["Mg","Zn","H","Pt","C","N","O"],"chemical_system":"C-H-Mg-N-O-Pt-Zn","density":2.045634344369198,"density_atomic":0.08813715313756534,"volume":487.8759804379564,"volume_molar":6.832692622372977,"formula_full":"Mg1 Zn1 H20 Pt1 C4 N4 O12","formula_reduced":"MgZnH20PtC4(NO3)4","formula_anonymous":"ABCD4E4F12G20","energy":-248.46556409,"energy_per_atom":-5.778268932325581,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-238.77756409,"band_gap":0.5716999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.349000Z","spacegroup":71},{"id":"mp-651073","created_at":"2022-09-04T14:42:52.528379Z","structure_string":"Cd4 As8 C16 S4 N16 O8 F48\n1.0\n8.446030 0.000000 0.000000\n0.000000 13.173589 0.000000\n0.000000 0.000000 15.027224\nCd As C S N O F\n4 8 16 4 16 8 48\ndirect\n0.750000 0.891126 0.809612 Cd\n0.750000 0.608874 0.309612 Cd\n0.250000 0.391126 0.690388 Cd\n0.250000 0.108874 0.190388 Cd\n0.750000 0.588524 0.863689 As\n0.250000 0.088524 0.636311 As\n0.750000 0.911476 0.363689 As\n0.750000 0.359982 0.415123 As\n0.250000 0.859982 0.084877 As\n0.250000 0.640018 0.584877 As\n0.750000 0.140018 0.915123 As\n0.250000 0.411476 0.136311 As\n0.668460 0.366498 0.695847 C\n0.750000 0.764941 0.110983 C\n0.168460 0.633502 0.304153 C\n0.331540 0.633502 0.304153 C\n0.668460 0.133502 0.195847 C\n0.331540 0.866498 0.804153 C\n0.750000 0.816749 0.031344 C\n0.250000 0.316749 0.468656 C\n0.750000 0.735059 0.610983 C\n0.250000 0.183251 0.968656 C\n0.168460 0.866498 0.804153 C\n0.831540 0.366498 0.695847 C\n0.831540 0.133502 0.195847 C\n0.750000 0.683251 0.531344 C\n0.250000 0.235059 0.889017 C\n0.250000 0.264941 0.389017 C\n0.750000 0.436024 0.106772 S\n0.250000 0.936024 0.393228 S\n0.250000 0.563976 0.893228 S\n0.750000 0.063976 0.606772 S\n0.969060 0.129921 0.196926 N\n0.250000 0.218409 0.323168 N\n0.750000 0.856636 0.962305 N\n0.750000 0.718409 0.176832 N\n0.030940 0.870079 0.803074 N\n0.530940 0.370079 0.696926 N\n0.469060 0.870079 0.803074 N\n0.469060 0.629921 0.303074 N\n0.250000 0.281591 0.823168 N\n0.250000 0.356636 0.537695 N\n0.250000 0.143364 0.037695 N\n0.969060 0.370079 0.696926 N\n0.530940 0.129921 0.196926 N\n0.750000 0.643364 0.462305 N\n0.750000 0.781591 0.676832 N\n0.030940 0.629921 0.303074 N\n0.250000 0.495956 0.816379 O\n0.750000 0.995956 0.683621 O\n0.250000 0.671165 0.875594 O\n0.750000 0.504044 0.183621 O\n0.750000 0.328835 0.124406 O\n0.250000 0.828835 0.375594 O\n0.250000 0.004044 0.316379 O\n0.750000 0.171165 0.624406 O\n0.104209 0.315880 0.152213 F\n0.750000 0.936601 0.247725 F\n0.750000 0.613889 0.979938 F\n0.894768 0.448629 0.373022 F\n0.604209 0.684120 0.847787 F\n0.394768 0.551371 0.626978 F\n0.898633 0.004021 0.379882 F\n0.902470 0.280197 0.453787 F\n0.402470 0.780197 0.046213 F\n0.250000 0.386111 0.020062 F\n0.750000 0.075110 0.018306 F\n0.605232 0.448629 0.373022 F\n0.750000 0.886111 0.479938 F\n0.395791 0.184120 0.652213 F\n0.895791 0.815880 0.347787 F\n0.604209 0.815880 0.347787 F\n0.097530 0.719803 0.546213 F\n0.902470 0.219803 0.953787 F\n0.601367 0.004021 0.379882 F\n0.398633 0.504021 0.120118 F\n0.398633 0.995979 0.620118 F\n0.101367 0.504021 0.120118 F\n0.605232 0.051371 0.873022 F\n0.597530 0.280197 0.453787 F\n0.101367 0.995979 0.620118 F\n0.750000 0.563399 0.747725 F\n0.402470 0.719803 0.546213 F\n0.250000 0.063399 0.752275 F\n0.097530 0.780197 0.046213 F\n0.250000 0.575110 0.481694 F\n0.104209 0.184120 0.652213 F\n0.250000 0.703445 0.687870 F\n0.250000 0.113889 0.520062 F\n0.750000 0.203445 0.812130 F\n0.895791 0.684120 0.847787 F\n0.394768 0.948629 0.126978 F\n0.250000 0.924890 0.981694 F\n0.105232 0.551371 0.626978 F\n0.750000 0.296555 0.312130 F\n0.105232 0.948629 0.126978 F\n0.894768 0.051371 0.873022 F\n0.750000 0.424890 0.518306 F\n0.601367 0.495979 0.879882 F\n0.395791 0.315880 0.152213 F\n0.250000 0.436601 0.252275 F\n0.250000 0.796555 0.187870 F\n0.898633 0.495979 0.879882 F\n0.597530 0.219803 0.953787 F\n","nsites":104,"nelements":7,"elements":["Cd","As","C","S","N","O","F"],"chemical_system":"As-C-Cd-F-N-O-S","density":2.615426995670442,"density_atomic":0.06220106913659925,"volume":1671.9969840326453,"volume_molar":9.681731911673138,"formula_full":"Cd4 As8 C16 S4 N16 O8 F48","formula_reduced":"CdAs2C4SN4(OF6)2","formula_anonymous":"ABC2D2E4F4G12","energy":-621.83523399,"energy_per_atom":-5.979184942211538,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-588.38723399,"band_gap":3.5252,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0034452,"is_theoretical":false,"updated_at":"2021-11-28T01:35:57.046000Z","spacegroup":62},{"id":"mp-1195233","created_at":"2022-09-04T14:42:51.771586Z","structure_string":"Al2 Zn2 B10 H40 C10 N10 O20\n1.0\n7.554322 0.000000 0.000000\n3.480402 8.631423 0.000000\n3.237633 1.930985 13.455069\nAl Zn B H C N O\n2 2 10 40 10 10 20\ndirect\n0.236437 0.554547 0.951024 Al\n0.332197 0.111696 0.448696 Al\n0.649371 0.513843 0.565051 Zn\n0.625015 0.947500 0.088700 Zn\n0.004783 0.373458 0.908667 B\n0.678539 0.395868 0.894374 B\n0.963335 0.174847 0.825092 B\n0.116139 0.880465 0.825673 B\n0.159155 0.057894 0.670239 B\n0.167518 0.582515 0.173640 B\n0.215338 0.444967 0.341761 B\n0.061425 0.740589 0.316979 B\n0.106280 0.964365 0.372365 B\n0.778274 0.955575 0.397160 B\n0.700264 0.651183 0.745225 H\n0.747934 0.823263 0.683402 H\n0.992686 0.687689 0.556883 H\n0.037175 0.575466 0.674641 H\n0.327665 0.349396 0.615215 H\n0.344802 0.265871 0.740786 H\n0.702873 0.155564 0.696381 H\n0.590867 0.094516 0.620317 H\n0.677385 0.418465 0.347239 H\n0.829854 0.524980 0.345019 H\n0.752296 0.574160 0.183217 H\n0.500972 0.611715 0.226489 H\n0.952945 0.181260 0.085249 H\n0.926078 0.057580 0.198569 H\n0.642693 0.276465 0.219128 H\n0.622162 0.318256 0.092120 H\n0.568618 0.736520 0.885387 H\n0.401857 0.817565 0.987945 H\n0.402679 0.027058 0.840131 H\n0.654913 0.982273 0.836583 H\n0.592644 0.826201 0.553461 H\n0.452120 0.782749 0.654944 H\n0.972809 0.377375 0.631730 H\n0.021719 0.465897 0.516901 H\n0.508238 0.432584 0.751238 H\n0.324664 0.547348 0.697684 H\n0.687904 0.250037 0.486042 H\n0.865952 0.207229 0.544173 H\n0.414612 0.611297 0.430191 H\n0.542787 0.724001 0.418431 H\n0.683835 0.815115 0.266254 H\n0.452429 0.846281 0.265389 H\n0.977892 0.879658 0.109326 H\n0.936577 0.999505 0.002217 H\n0.382749 0.229178 0.155138 H\n0.477667 0.106426 0.245155 H\n0.820086 0.769906 0.951148 H\n0.718177 0.656238 0.030025 H\n0.332595 0.141130 0.977261 H\n0.535159 0.173912 0.929784 H\n0.738516 0.713106 0.671491 C\n0.937114 0.615123 0.620676 C\n0.420119 0.315502 0.672265 C\n0.614730 0.195394 0.637169 C\n0.681485 0.536954 0.341078 C\n0.629899 0.627309 0.239792 C\n0.865822 0.110448 0.129804 C\n0.655855 0.222585 0.153802 C\n0.537699 0.818511 0.937931 C\n0.517772 0.983059 0.885660 C\n0.587336 0.740385 0.612957 N\n0.929081 0.480796 0.583517 N\n0.452256 0.456418 0.686860 N\n0.720542 0.267054 0.548902 N\n0.552459 0.608925 0.428497 N\n0.591531 0.797271 0.229269 N\n0.884270 0.982146 0.077556 N\n0.509758 0.144903 0.171071 N\n0.693117 0.769968 0.997925 N\n0.479120 0.086114 0.961024 N\n0.121083 0.432121 0.935495 O\n0.802407 0.452255 0.924248 O\n0.485470 0.469684 0.912001 O\n0.077130 0.235627 0.868707 O\n0.754236 0.266691 0.844830 O\n0.030633 0.183604 0.715769 O\n0.992891 0.009318 0.869610 O\n0.151685 0.733713 0.874502 O\n0.202684 0.905417 0.725021 O\n0.243892 0.076092 0.574884 O\n0.189135 0.577327 0.076113 O\n0.231971 0.442976 0.239669 O\n0.276824 0.311467 0.404843 O\n0.081381 0.722178 0.212114 O\n0.135093 0.586270 0.378555 O\n0.175089 0.835947 0.323277 O\n0.851404 0.818658 0.355665 O\n0.231135 0.028607 0.384376 O\n0.905665 0.027415 0.407574 O\n0.586051 0.020310 0.430170 O\n","nsites":94,"nelements":7,"elements":["Al","Zn","B","H","C","N","O"],"chemical_system":"Al-B-C-H-N-O-Zn","density":1.7287505848315758,"density_atomic":0.10714305644804276,"volume":877.3317013369293,"volume_molar":5.6206542538949655,"formula_full":"Al2 Zn2 B10 H40 C10 N10 O20","formula_reduced":"AlZnB5H20C5(NO2)5","formula_anonymous":"ABC5D5E5F10G20","energy":-600.6539572500001,"energy_per_atom":-6.3899357154255325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-583.30395725,"band_gap":4.5107,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005527,"is_theoretical":false,"updated_at":"2021-11-28T01:35:54.991000Z","spacegroup":1},{"id":"mp-1195057","created_at":"2022-09-04T14:45:38.027760Z","structure_string":"K6 Ba6 Li4 Al8 B12 O40 F2\n1.0\n4.433827 -7.679613 0.000000\n4.433827 7.679613 0.000000\n0.000000 0.000000 16.689833\nK Ba Li Al B O F\n6 6 4 8 12 40 2\ndirect\n0.000000 0.294717 0.500000 K\n0.705283 0.705283 0.500000 K\n0.294717 0.000000 0.500000 K\n0.000000 0.294717 0.000000 K\n0.705283 0.705283 0.000000 K\n0.294717 0.000000 0.000000 K\n0.987842 0.303901 0.250000 Ba\n0.696099 0.683941 0.250000 Ba\n0.316059 0.012158 0.250000 Ba\n0.303901 0.987842 0.750000 Ba\n0.683941 0.696099 0.750000 Ba\n0.012158 0.316059 0.750000 Ba\n0.000000 0.000000 0.113364 Li\n0.000000 0.000000 0.386636 Li\n0.000000 0.000000 0.613364 Li\n0.000000 0.000000 0.886636 Li\n0.666667 0.333333 0.103406 Al\n0.666667 0.333333 0.396594 Al\n0.333333 0.666667 0.603406 Al\n0.333333 0.666667 0.896594 Al\n0.333333 0.666667 0.104071 Al\n0.333333 0.666667 0.395929 Al\n0.666667 0.333333 0.604071 Al\n0.666667 0.333333 0.895929 Al\n0.649624 0.994529 0.141778 B\n0.005471 0.655095 0.141778 B\n0.344905 0.350376 0.141778 B\n0.649624 0.994529 0.358222 B\n0.005471 0.655095 0.358222 B\n0.344905 0.350376 0.358222 B\n0.994529 0.649624 0.641778 B\n0.655095 0.005471 0.641778 B\n0.350376 0.344905 0.641778 B\n0.994529 0.649624 0.858222 B\n0.655095 0.005471 0.858222 B\n0.350376 0.344905 0.858222 B\n0.468302 0.882515 0.140474 O\n0.117485 0.585787 0.140474 O\n0.414213 0.531698 0.140474 O\n0.468302 0.882515 0.359526 O\n0.117485 0.585787 0.359526 O\n0.414213 0.531698 0.359526 O\n0.882515 0.468302 0.640474 O\n0.585787 0.117485 0.640474 O\n0.531698 0.414213 0.640474 O\n0.882515 0.468302 0.859526 O\n0.585787 0.117485 0.859526 O\n0.531698 0.414213 0.859526 O\n0.708191 0.173415 0.143504 O\n0.826585 0.534776 0.143504 O\n0.465224 0.291809 0.143504 O\n0.708191 0.173415 0.356496 O\n0.826585 0.534776 0.356496 O\n0.465224 0.291809 0.356496 O\n0.173415 0.708191 0.643504 O\n0.534776 0.826585 0.643504 O\n0.291809 0.465224 0.643504 O\n0.173415 0.708191 0.856496 O\n0.534776 0.826585 0.856496 O\n0.291809 0.465224 0.856496 O\n0.333333 0.666667 0.000041 O\n0.333333 0.666667 0.499959 O\n0.666667 0.333333 0.500041 O\n0.666667 0.333333 0.999959 O\n0.765778 0.938555 0.146386 O\n0.061445 0.827223 0.146386 O\n0.172777 0.234222 0.146386 O\n0.765778 0.938555 0.353614 O\n0.061445 0.827223 0.353614 O\n0.172777 0.234222 0.353614 O\n0.938555 0.765778 0.646386 O\n0.827223 0.061445 0.646386 O\n0.234222 0.172777 0.646386 O\n0.938555 0.765778 0.853614 O\n0.827223 0.061445 0.853614 O\n0.234222 0.172777 0.853614 O\n0.000000 0.000000 0.000000 F\n0.000000 0.000000 0.500000 F\n","nsites":78,"nelements":7,"elements":["K","Ba","Li","Al","B","O","F"],"chemical_system":"Al-B-Ba-F-K-Li-O","density":3.0825159248649654,"density_atomic":0.06862692459050024,"volume":1136.5801464283777,"volume_molar":8.775186701042438,"formula_full":"K6 Ba6 Li4 Al8 B12 O40 F2","formula_reduced":"K3Ba3Li2Al4B6O20F","formula_anonymous":"AB2C3D3E4F6G20","energy":-577.47853531,"energy_per_atom":-7.40357096551282,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-549.07453531,"band_gap":4.1017,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2169532,"is_theoretical":false,"updated_at":"2021-11-28T01:37:06.415000Z","spacegroup":190},{"id":"mp-1196552","created_at":"2022-09-04T14:45:43.441208Z","structure_string":"H104 Os4 C24 S24 Br12 N48 O4\n1.0\n11.673583 0.000000 0.000000\n0.000000 20.740237 0.000000\n0.000000 0.000000 12.309209\nH Os C S Br N O\n104 4 24 24 12 48 4\ndirect\n0.719403 0.282343 0.799095 H\n0.780597 0.217657 0.799095 H\n0.280597 0.782343 0.700905 H\n0.219403 0.717657 0.700905 H\n0.280597 0.717657 0.200905 H\n0.219403 0.782343 0.200905 H\n0.719403 0.217657 0.299095 H\n0.780597 0.282343 0.299095 H\n0.454680 0.131758 0.386079 H\n0.045320 0.368242 0.386079 H\n0.545320 0.631758 0.113921 H\n0.954680 0.868242 0.113921 H\n0.545320 0.868242 0.613921 H\n0.954680 0.631758 0.613921 H\n0.454680 0.368242 0.886079 H\n0.045320 0.131758 0.886079 H\n0.456970 0.216079 0.398689 H\n0.043030 0.283921 0.398689 H\n0.543030 0.716079 0.101311 H\n0.956970 0.783921 0.101311 H\n0.543030 0.783921 0.601311 H\n0.956970 0.716079 0.601311 H\n0.456970 0.283921 0.898689 H\n0.043030 0.216079 0.898689 H\n0.646793 0.216408 0.624054 H\n0.853207 0.283592 0.624054 H\n0.353207 0.716408 0.875946 H\n0.146793 0.783592 0.875946 H\n0.353207 0.783592 0.375946 H\n0.146793 0.716408 0.375946 H\n0.646793 0.283592 0.124054 H\n0.853207 0.216408 0.124054 H\n0.582823 0.264626 0.521329 H\n0.917177 0.235374 0.521329 H\n0.417177 0.764626 0.978671 H\n0.082823 0.735374 0.978671 H\n0.417177 0.735374 0.478671 H\n0.082823 0.764626 0.478671 H\n0.582823 0.235374 0.021329 H\n0.917177 0.264626 0.021329 H\n0.852792 0.858665 0.482353 H\n0.647208 0.641335 0.482353 H\n0.147208 0.358665 0.017647 H\n0.352792 0.141335 0.017647 H\n0.147208 0.141335 0.517647 H\n0.352792 0.358665 0.517647 H\n0.852792 0.641335 0.982353 H\n0.647208 0.858665 0.982353 H\n0.819417 0.821360 0.357424 H\n0.680583 0.678640 0.357424 H\n0.180583 0.321360 0.142576 H\n0.319417 0.178640 0.142576 H\n0.180583 0.178640 0.642576 H\n0.319417 0.321360 0.642576 H\n0.819417 0.678640 0.857424 H\n0.680583 0.821360 0.857424 H\n0.578711 0.916202 0.298396 H\n0.921289 0.583798 0.298396 H\n0.421289 0.416202 0.201604 H\n0.078711 0.083798 0.201604 H\n0.421289 0.083798 0.701604 H\n0.078711 0.416202 0.701604 H\n0.578711 0.583798 0.798396 H\n0.921289 0.916202 0.798396 H\n0.665600 0.850790 0.258810 H\n0.834400 0.649210 0.258810 H\n0.334400 0.350790 0.241190 H\n0.165600 0.149210 0.241190 H\n0.334400 0.149210 0.741190 H\n0.165600 0.350790 0.741190 H\n0.665600 0.649210 0.758810 H\n0.834400 0.850790 0.758810 H\n0.278508 0.953343 0.625120 H\n0.221492 0.546657 0.625120 H\n0.721492 0.453343 0.874880 H\n0.778508 0.046657 0.874880 H\n0.721492 0.046657 0.374880 H\n0.778508 0.453343 0.374880 H\n0.278508 0.546657 0.125120 H\n0.221492 0.953343 0.125120 H\n0.219952 0.918419 0.740861 H\n0.280048 0.581581 0.740861 H\n0.780048 0.418419 0.759139 H\n0.719952 0.081581 0.759139 H\n0.780048 0.081581 0.259139 H\n0.719952 0.418419 0.259139 H\n0.219952 0.581581 0.240861 H\n0.280048 0.918419 0.240861 H\n0.478469 0.924738 0.893302 H\n0.021531 0.575262 0.893302 H\n0.521531 0.424738 0.606698 H\n0.978469 0.075262 0.606698 H\n0.521531 0.075262 0.106698 H\n0.978469 0.424738 0.106698 H\n0.478469 0.575262 0.393302 H\n0.021531 0.924738 0.393302 H\n0.335116 0.905906 0.900059 H\n0.164884 0.594094 0.900059 H\n0.664884 0.405906 0.599941 H\n0.835116 0.094094 0.599941 H\n0.664884 0.094094 0.099941 H\n0.835116 0.405906 0.099941 H\n0.335116 0.594094 0.400059 H\n0.164884 0.905906 0.400059 H\n0.500000 0.000000 0.500000 Os\n0.000000 0.500000 0.500000 Os\n0.500000 0.500000 0.000000 Os\n0.000000 0.000000 0.000000 Os\n0.558041 0.166746 0.506759 C\n0.941959 0.333254 0.506759 C\n0.441959 0.666746 0.993241 C\n0.058041 0.833254 0.993241 C\n0.441959 0.833254 0.493241 C\n0.058041 0.666746 0.493241 C\n0.558041 0.333254 0.006759 C\n0.941959 0.166746 0.006759 C\n0.713681 0.895514 0.399166 C\n0.786319 0.604486 0.399166 C\n0.286319 0.395514 0.100834 C\n0.213681 0.104486 0.100834 C\n0.286319 0.104486 0.600834 C\n0.213681 0.395514 0.600834 C\n0.713681 0.604486 0.899166 C\n0.786319 0.895514 0.899166 C\n0.390575 0.942637 0.751995 C\n0.109425 0.557363 0.751995 C\n0.609425 0.442637 0.748005 C\n0.890575 0.057363 0.748005 C\n0.609425 0.057363 0.248005 C\n0.890575 0.442637 0.248005 C\n0.390575 0.557363 0.251995 C\n0.109425 0.942637 0.251995 C\n0.603173 0.092761 0.557795 S\n0.896827 0.407239 0.557795 S\n0.396827 0.592761 0.942205 S\n0.103173 0.907239 0.942205 S\n0.396827 0.907239 0.442205 S\n0.103173 0.592761 0.442205 S\n0.603173 0.407239 0.057795 S\n0.896827 0.092761 0.057795 S\n0.686151 0.951499 0.501358 S\n0.813849 0.548501 0.501358 S\n0.313849 0.451499 0.998642 S\n0.186151 0.048501 0.998642 S\n0.313849 0.048501 0.498642 S\n0.186151 0.451499 0.498642 S\n0.686151 0.548501 0.001358 S\n0.813849 0.951499 0.001358 S\n0.512266 0.973993 0.692150 S\n0.987734 0.526007 0.692150 S\n0.487734 0.473993 0.807850 S\n0.012266 0.026007 0.807850 S\n0.487734 0.026007 0.307850 S\n0.012266 0.473993 0.307850 S\n0.512266 0.526007 0.192150 S\n0.987734 0.973993 0.192150 S\n0.250000 0.250000 0.297221 Br\n0.750000 0.750000 0.202779 Br\n0.750000 0.750000 0.702779 Br\n0.250000 0.250000 0.797221 Br\n0.547880 0.349599 0.408107 Br\n0.952120 0.150401 0.408107 Br\n0.452120 0.849599 0.091893 Br\n0.047880 0.650401 0.091893 Br\n0.452120 0.650401 0.591893 Br\n0.047880 0.849599 0.591893 Br\n0.547880 0.150401 0.908107 Br\n0.952120 0.349599 0.908107 Br\n0.487976 0.171976 0.422084 N\n0.012024 0.328024 0.422084 N\n0.512024 0.671976 0.077916 N\n0.987976 0.828024 0.077916 N\n0.512024 0.828024 0.577916 N\n0.987976 0.671976 0.577916 N\n0.487976 0.328024 0.922084 N\n0.012024 0.171976 0.922084 N\n0.598184 0.219549 0.555387 N\n0.901816 0.280451 0.555387 N\n0.401816 0.719549 0.944613 N\n0.098184 0.780451 0.944613 N\n0.401816 0.780451 0.444613 N\n0.098184 0.719549 0.444613 N\n0.598184 0.280451 0.055387 N\n0.901816 0.219549 0.055387 N\n0.806907 0.858431 0.411511 N\n0.693093 0.641569 0.411511 N\n0.193093 0.358431 0.088489 N\n0.306907 0.141569 0.088489 N\n0.193093 0.141569 0.588489 N\n0.306907 0.358431 0.588489 N\n0.806907 0.641569 0.911511 N\n0.693093 0.858431 0.911511 N\n0.649037 0.888107 0.311723 N\n0.850963 0.611893 0.311723 N\n0.350963 0.388107 0.188277 N\n0.149037 0.111893 0.188277 N\n0.350963 0.111893 0.688277 N\n0.149037 0.388107 0.688277 N\n0.649037 0.611893 0.811723 N\n0.850963 0.888107 0.811723 N\n0.289716 0.937266 0.702607 N\n0.210284 0.562734 0.702607 N\n0.710284 0.437266 0.797393 N\n0.789716 0.062734 0.797393 N\n0.710284 0.062734 0.297393 N\n0.789716 0.437266 0.297393 N\n0.289716 0.562734 0.202607 N\n0.210284 0.937266 0.202607 N\n0.401958 0.922038 0.854531 N\n0.098042 0.577962 0.854531 N\n0.598042 0.422038 0.645469 N\n0.901958 0.077962 0.645469 N\n0.598042 0.077962 0.145469 N\n0.901958 0.422038 0.145469 N\n0.401958 0.577962 0.354531 N\n0.098042 0.922038 0.354531 N\n0.750000 0.250000 0.749403 O\n0.250000 0.750000 0.750597 O\n0.250000 0.750000 0.250597 O\n0.750000 0.250000 0.249403 O\n","nsites":220,"nelements":7,"elements":["H","Os","C","S","Br","N","O"],"chemical_system":"Br-C-H-N-O-Os-S","density":2.0163095795062427,"density_atomic":0.07382010265663559,"volume":2980.2180176218503,"volume_molar":8.15786018073043,"formula_full":"H104 Os4 C24 S24 Br12 N48 O4","formula_reduced":"H26OsC6S6Br3N12O","formula_anonymous":"ABC3D6E6F12G26","energy":-1238.18550673,"energy_per_atom":-5.628115939681819,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1223.36550673,"band_gap":0.1293999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.4148145,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.238000Z","spacegroup":56},{"id":"mp-696179","created_at":"2022-09-04T14:45:53.281981Z","structure_string":"K2 Na2 H12 Pt2 C8 N8 O6\n1.0\n6.907732 6.503285 0.000000\n-6.907732 6.503285 0.000000\n0.000000 2.761548 5.921152\nK Na H Pt C N O\n2 2 12 2 8 8 6\ndirect\n0.963176 0.482759 0.483103 K\n0.482759 0.963176 0.983103 K\n0.359253 0.546190 0.012131 Na\n0.546190 0.359253 0.512131 Na\n0.569907 0.350547 0.954023 H\n0.350547 0.569907 0.454023 H\n0.653541 0.511742 0.805390 H\n0.511742 0.653541 0.305390 H\n0.779465 0.585827 0.122925 H\n0.585827 0.779465 0.622925 H\n0.810742 0.427748 0.123295 H\n0.427748 0.810742 0.623295 H\n0.146939 0.600257 0.788327 H\n0.600257 0.146939 0.288327 H\n0.137392 0.429067 0.843893 H\n0.429067 0.137392 0.343893 H\n0.996046 0.003443 0.500149 Pt\n0.003443 0.996046 0.000149 Pt\n0.810052 0.094400 0.540685 C\n0.094400 0.810052 0.040685 C\n0.878932 0.798572 0.638615 C\n0.798572 0.878932 0.138615 C\n0.185175 0.919237 0.464630 C\n0.919237 0.185175 0.964630 C\n0.114319 0.207008 0.351667 C\n0.207008 0.114319 0.851667 C\n0.702898 0.151906 0.564884 N\n0.151906 0.702898 0.064884 N\n0.810758 0.677339 0.715055 N\n0.677339 0.810758 0.215055 N\n0.298812 0.873344 0.446763 N\n0.873344 0.298812 0.946763 N\n0.183515 0.327378 0.261133 N\n0.327378 0.183515 0.761133 N\n0.567984 0.437381 0.828529 O\n0.437381 0.567984 0.328529 O\n0.776389 0.486782 0.225645 O\n0.486782 0.776389 0.725645 O\n0.188778 0.523201 0.727558 O\n0.523201 0.188778 0.227558 O\n","nsites":40,"nelements":7,"elements":["K","Na","H","Pt","C","N","O"],"chemical_system":"C-H-K-N-Na-O-Pt","density":2.592528203719824,"density_atomic":0.07518920951672359,"volume":531.9912292880696,"volume_molar":8.009315164645473,"formula_full":"K2 Na2 H12 Pt2 C8 N8 O6","formula_reduced":"KNaH6PtC4N4O3","formula_anonymous":"ABCD3E4F4G6","energy":-256.7517117,"energy_per_atom":-6.4187927925,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-249.7417117,"band_gap":1.3944,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0070536,"is_theoretical":false,"updated_at":"2021-11-28T01:37:08.720000Z","spacegroup":9},{"id":"mp-1229095","created_at":"2022-09-04T14:40:10.029268Z","structure_string":"Ba2 Ca1 Ce1 Gd2 Ti2 Cu2 O14\n1.0\n3.904593 0.000000 -0.000000\n0.000000 3.904593 0.000000\n0.000000 0.000000 20.752387\nBa Ca Ce Gd Ti Cu O\n2 1 1 2 2 2 14\ndirect\n0.750000 0.750000 0.755408 Ba\n0.250000 0.250000 0.241500 Ba\n0.750000 0.750000 0.565592 Ca\n0.250000 0.250000 0.059652 Ce\n0.250000 0.250000 0.439755 Gd\n0.750000 0.750000 0.936519 Gd\n0.250000 0.250000 0.647852 Ti\n0.750000 0.750000 0.352649 Ti\n0.250000 0.250000 0.853054 Cu\n0.750000 0.750000 0.144736 Cu\n0.250000 0.250000 0.737663 O\n0.750000 0.750000 0.262839 O\n0.750000 0.250000 0.639729 O\n0.250000 0.750000 0.639729 O\n0.250000 0.750000 0.361539 O\n0.750000 0.250000 0.361539 O\n0.250000 0.250000 0.541782 O\n0.750000 0.750000 0.453414 O\n0.750000 0.250000 0.002296 O\n0.250000 0.750000 0.002296 O\n0.750000 0.250000 0.863589 O\n0.250000 0.750000 0.863589 O\n0.250000 0.750000 0.136642 O\n0.750000 0.250000 0.136642 O\n","nsites":24,"nelements":7,"elements":["Ba","Ca","Ce","Gd","Ti","Cu","O"],"chemical_system":"Ba-Ca-Ce-Cu-Gd-O-Ti","density":6.382961309804074,"density_atomic":0.07585629750400667,"volume":316.38770662030186,"volume_molar":7.9388804333376735,"formula_full":"Ba2 Ca1 Ce1 Gd2 Ti2 Cu2 O14","formula_reduced":"Ba2CaCeGd2Ti2(CuO7)2","formula_anonymous":"ABC2D2E2F2G14","energy":-209.03268735999995,"energy_per_atom":-8.709695306666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-199.41468736,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0405336,"is_theoretical":true,"updated_at":"2021-11-28T01:34:46.228000Z","spacegroup":99}]}