{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy&page=10244","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy&page=10242","results":[{"id":"mp-29437","created_at":"2022-09-04T14:39:48.264011Z","structure_string":"Zn16 As8 O36\n1.0\n8.359630 0.000000 0.000000\n0.000000 9.930559 0.000000\n0.000000 5.446766 9.092700\nZn As O\n16 8 36\ndirect\n0.681531 0.847306 0.476680 Zn\n0.181531 0.152694 0.023320 Zn\n0.318469 0.152694 0.523320 Zn\n0.818469 0.847306 0.976680 Zn\n0.979651 0.899338 0.654244 Zn\n0.479651 0.100662 0.845756 Zn\n0.020349 0.100662 0.345756 Zn\n0.520349 0.899338 0.154244 Zn\n0.307168 0.484496 0.005547 Zn\n0.807168 0.515504 0.494453 Zn\n0.692832 0.515504 0.994453 Zn\n0.192832 0.484496 0.505547 Zn\n0.243611 0.794026 0.043655 Zn\n0.743611 0.205974 0.456345 Zn\n0.756389 0.205974 0.956345 Zn\n0.256389 0.794026 0.543655 Zn\n0.016365 0.500015 0.786076 As\n0.516365 0.499985 0.713924 As\n0.983635 0.499985 0.213924 As\n0.483635 0.500015 0.286076 As\n0.005548 0.840810 0.266710 As\n0.505548 0.159190 0.233290 As\n0.994452 0.159190 0.733290 As\n0.494452 0.840810 0.766710 As\n0.335274 0.758178 0.885523 O\n0.835274 0.241822 0.614477 O\n0.664726 0.241822 0.114477 O\n0.164726 0.758178 0.385523 O\n0.483446 0.044906 0.693490 O\n0.983446 0.955094 0.806510 O\n0.516554 0.955094 0.306510 O\n0.016554 0.044906 0.193490 O\n0.673472 0.995297 0.991365 O\n0.173472 0.004703 0.508635 O\n0.326528 0.004703 0.008635 O\n0.826528 0.995297 0.491365 O\n0.499328 0.476427 0.136545 O\n0.999328 0.523573 0.363455 O\n0.475629 0.824547 0.612910 O\n0.500672 0.523573 0.863455 O\n0.658062 0.443615 0.386604 O\n0.158062 0.556385 0.113396 O\n0.341938 0.556385 0.613396 O\n0.841938 0.443615 0.886604 O\n0.427679 0.693072 0.216373 O\n0.927679 0.306928 0.283627 O\n0.572321 0.306928 0.783627 O\n0.072321 0.693072 0.716373 O\n0.820782 0.777256 0.346766 O\n0.320782 0.222744 0.153234 O\n0.179218 0.222744 0.653234 O\n0.679218 0.777256 0.846766 O\n0.170729 0.393951 0.905714 O\n0.670729 0.606049 0.594286 O\n0.829271 0.606049 0.094286 O\n0.329271 0.393951 0.405714 O\n0.024371 0.824547 0.112910 O\n0.524371 0.175453 0.387090 O\n0.975629 0.175453 0.887090 O\n0.000672 0.476427 0.636545 O\n","nsites":60,"nelements":3,"elements":["Zn","As","O"],"chemical_system":"As-O-Zn","density":4.887863328574918,"density_atomic":0.07948728002245795,"volume":754.8377549596349,"volume_molar":7.576232018882183,"formula_full":"Zn16 As8 O36","formula_reduced":"Zn4As2O9","formula_anonymous":"A2B4C9","energy":-341.66535853000005,"energy_per_atom":-5.694422642166668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-316.93335853,"band_gap":2.042,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000161,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.029000Z","spacegroup":14},{"id":"mp-1182538","created_at":"2022-09-04T14:42:27.114691Z","structure_string":"Ba6 Sr8 B6 O18 F10\n1.0\n5.449612 -9.439004 0.000000\n5.449612 9.439004 0.000000\n0.000000 0.000000 7.080153\nBa Sr B O F\n6 8 6 18 10\ndirect\n0.137881 0.862119 0.994246 Ba\n0.137881 0.275762 0.994246 Ba\n0.724238 0.862119 0.994246 Ba\n0.862119 0.137881 0.494246 Ba\n0.862119 0.724238 0.494246 Ba\n0.275762 0.137881 0.494246 Ba\n0.666667 0.333333 0.266023 Sr\n0.333333 0.666667 0.766023 Sr\n0.534921 0.069841 0.837076 Sr\n0.930159 0.465079 0.837076 Sr\n0.534921 0.465079 0.837076 Sr\n0.465079 0.930159 0.337076 Sr\n0.069841 0.534921 0.337076 Sr\n0.465079 0.534921 0.337076 Sr\n0.375389 0.187694 0.056250 B\n0.812306 0.187694 0.056250 B\n0.812306 0.624611 0.056250 B\n0.624611 0.812306 0.556250 B\n0.187694 0.812306 0.556250 B\n0.187694 0.375389 0.556250 B\n0.322276 0.161138 0.873380 O\n0.838862 0.161138 0.873380 O\n0.838862 0.677724 0.873380 O\n0.677724 0.838862 0.373380 O\n0.161138 0.838862 0.373380 O\n0.161138 0.322276 0.373380 O\n0.401935 0.310801 0.149230 O\n0.689199 0.091134 0.149230 O\n0.908866 0.598065 0.149230 O\n0.689199 0.598065 0.149230 O\n0.908866 0.310801 0.149230 O\n0.401935 0.091134 0.149230 O\n0.598065 0.689199 0.649230 O\n0.310801 0.908866 0.649230 O\n0.091134 0.401935 0.649230 O\n0.310801 0.401935 0.649230 O\n0.091134 0.689199 0.649230 O\n0.598065 0.908866 0.649230 O\n0.000000 0.000000 0.126985 F\n0.000000 0.000000 0.626985 F\n0.666667 0.333333 0.914293 F\n0.333333 0.666667 0.414293 F\n0.577501 0.155002 0.512589 F\n0.844998 0.422499 0.512589 F\n0.577501 0.422499 0.512589 F\n0.422499 0.844998 0.012589 F\n0.155002 0.577501 0.012589 F\n0.422499 0.577501 0.012589 F\n","nsites":48,"nelements":5,"elements":["Ba","Sr","B","O","F"],"chemical_system":"B-Ba-F-O-Sr","density":4.713951336706119,"density_atomic":0.06589869984426454,"volume":728.3906983512005,"volume_molar":9.138481903636729,"formula_full":"Ba6 Sr8 B6 O18 F10","formula_reduced":"Ba3Sr4B3O9F5","formula_anonymous":"A3B3C4D5E9","energy":-341.66572055,"energy_per_atom":-7.118035844791667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-324.67972055,"band_gap":4.3528,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0073302,"is_theoretical":true,"updated_at":"2021-11-28T01:35:49.815000Z","spacegroup":186},{"id":"mp-1244980","created_at":"2022-09-04T14:41:28.190632Z","structure_string":"Zn50 S50\n1.0\n13.523108 0.512789 -0.311606\n0.611428 13.237389 0.027604\n-0.379339 0.062859 13.579824\nZn S\n50 50\ndirect\n0.920983 0.450821 0.978882 Zn\n0.432946 0.209336 0.142651 Zn\n0.351017 0.000173 0.949870 Zn\n0.939384 0.708109 0.986125 Zn\n0.299028 0.132261 0.719589 Zn\n0.688827 0.752883 0.926780 Zn\n0.850720 0.230635 0.194601 Zn\n0.524335 0.523391 0.376210 Zn\n0.906176 0.637232 0.811140 Zn\n0.152914 0.783530 0.157450 Zn\n0.289193 0.783104 0.282072 Zn\n0.068177 0.147810 0.038118 Zn\n0.343458 0.375195 0.679517 Zn\n0.823229 0.484781 0.371449 Zn\n0.882524 0.261800 0.902124 Zn\n0.413420 0.271685 0.900908 Zn\n0.502590 0.487724 0.044937 Zn\n0.567672 0.172260 0.770092 Zn\n0.993327 0.039605 0.278965 Zn\n0.642446 0.281035 0.011965 Zn\n0.207854 0.063126 0.410296 Zn\n0.006465 0.881025 0.504607 Zn\n0.633565 0.642370 0.130513 Zn\n0.747100 0.010880 0.389837 Zn\n0.614900 0.762970 0.350435 Zn\n0.816072 0.243570 0.439112 Zn\n0.098175 0.959724 0.003933 Zn\n0.946938 0.417693 0.585022 Zn\n0.006671 0.665757 0.495234 Zn\n0.874023 0.151720 0.631596 Zn\n0.245257 0.525674 0.410604 Zn\n0.474642 0.000235 0.365615 Zn\n0.827680 0.753345 0.264903 Zn\n0.159510 0.284102 0.260174 Zn\n0.779378 0.703373 0.547559 Zn\n0.327079 0.748670 0.097222 Zn\n0.548043 0.633015 0.837085 Zn\n0.048729 0.559986 0.152380 Zn\n0.279941 0.793505 0.497023 Zn\n0.376263 0.262097 0.355041 Zn\n0.311542 0.609760 0.663244 Zn\n0.303153 0.810855 0.763071 Zn\n0.119940 0.315065 0.822198 Zn\n0.047259 0.748463 0.790811 Zn\n0.532444 0.928941 0.801458 Zn\n0.822992 0.969325 0.852232 Zn\n0.058354 0.075151 0.849637 Zn\n0.311967 0.545067 0.887555 Zn\n0.292539 0.446785 0.172710 Zn\n0.860468 0.885278 0.157626 Zn\n0.497549 0.760465 0.164240 S\n0.360759 0.971969 0.774366 S\n0.642408 0.557343 0.988518 S\n0.439767 0.528966 0.773778 S\n0.543084 0.343157 0.130948 S\n0.768655 0.339453 0.304553 S\n0.521945 0.795303 0.907045 S\n0.048615 0.025969 0.441874 S\n0.026929 0.192683 0.201513 S\n0.345838 0.566794 0.057817 S\n0.422972 0.214529 0.660570 S\n0.275402 0.376951 0.842662 S\n0.072600 0.764318 0.615694 S\n0.569901 0.316268 0.858966 S\n0.186472 0.700834 0.393237 S\n0.039875 0.314849 0.967958 S\n0.034302 0.916744 0.156773 S\n0.449116 0.121883 0.990565 S\n0.797094 0.207408 0.032208 S\n0.958036 0.255572 0.539416 S\n0.240225 0.482977 0.578412 S\n0.134951 0.166672 0.734122 S\n0.324067 0.930566 0.386057 S\n0.228065 0.230632 0.416498 S\n0.270703 0.280828 0.130756 S\n0.976280 0.458690 0.749270 S\n0.103312 0.671053 0.042568 S\n0.870581 0.789200 0.438639 S\n0.214110 0.677133 0.804826 S\n0.387977 0.440959 0.333419 S\n0.386346 0.754045 0.622100 S\n0.885966 0.566261 0.091257 S\n0.618923 0.909880 0.425339 S\n0.818022 0.044718 0.245687 S\n0.145048 0.468621 0.265386 S\n0.744066 0.119246 0.521894 S\n0.007644 0.906487 0.855752 S\n0.711275 0.627196 0.285339 S\n0.978803 0.508468 0.447775 S\n0.462620 0.700140 0.303518 S\n0.812042 0.846525 0.984252 S\n0.724251 0.655302 0.780293 S\n0.500161 0.153344 0.301711 S\n0.258286 0.874028 0.983628 S\n0.845585 0.425062 0.818583 S\n0.727251 0.780537 0.685902 S\n0.657642 0.019631 0.767647 S\n0.886265 0.124797 0.797423 S\n0.596791 0.524061 0.529129 S\n0.750154 0.532529 0.525132 S\n","nsites":100,"nelements":2,"elements":["Zn","S"],"chemical_system":"S-Zn","density":3.337210928998438,"density_atomic":0.04123592746205983,"volume":2425.069742689977,"volume_molar":14.604111343296022,"formula_full":"Zn50 S50","formula_reduced":"ZnS","formula_anonymous":"AB","energy":-341.6701571,"energy_per_atom":-3.416701571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-316.5201571,"band_gap":1.3911,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:24.614000Z","spacegroup":1},{"id":"mp-758103","created_at":"2022-09-04T14:47:14.860676Z","structure_string":"Y4 H8 C8 O24\n1.0\n3.923007 -7.583957 0.000000\n3.923007 7.583957 0.000000\n0.000000 0.000000 9.622553\nY H C O\n4 8 8 24\ndirect\n0.706590 0.293410 0.250000 Y\n0.706965 0.293035 0.750000 Y\n0.293410 0.706590 0.750000 Y\n0.293035 0.706965 0.250000 Y\n0.206058 0.002841 0.258511 H\n0.793942 0.997159 0.758511 H\n0.796175 0.999556 0.231771 H\n0.000444 0.203825 0.268229 H\n0.002841 0.206058 0.741489 H\n0.997159 0.793942 0.241489 H\n0.999556 0.796175 0.768229 H\n0.203825 0.000444 0.731771 H\n0.401245 0.401863 0.740282 C\n0.598137 0.598755 0.759718 C\n0.401863 0.401245 0.259718 C\n0.598755 0.598137 0.240282 C\n0.533514 0.082932 0.000396 C\n0.917068 0.466486 0.499604 C\n0.082932 0.533514 0.999604 C\n0.466486 0.917068 0.500396 C\n0.503931 0.001548 0.381829 O\n0.505432 0.000111 0.619557 O\n0.402909 0.253683 0.259345 O\n0.404345 0.255991 0.725485 O\n0.627663 0.269624 0.999535 O\n0.862190 0.137810 0.250000 O\n0.862424 0.137576 0.750000 O\n0.730376 0.372337 0.500465 O\n0.744009 0.595655 0.774515 O\n0.746317 0.597091 0.240655 O\n0.998452 0.496069 0.118171 O\n0.999889 0.494568 0.880443 O\n0.001548 0.503931 0.618171 O\n0.000111 0.505432 0.380443 O\n0.253683 0.402909 0.740655 O\n0.255991 0.404345 0.274515 O\n0.269624 0.627663 0.000465 O\n0.137576 0.862424 0.250000 O\n0.137810 0.862190 0.750000 O\n0.372337 0.730376 0.499535 O\n0.595655 0.744009 0.225485 O\n0.597091 0.746317 0.759345 O\n0.494568 0.999889 0.119557 O\n0.496069 0.998452 0.881829 O\n","nsites":44,"nelements":4,"elements":["Y","H","C","O"],"chemical_system":"C-H-O-Y","density":2.4469878350800407,"density_atomic":0.07684532009978107,"volume":572.5787847961005,"volume_molar":7.836704632345148,"formula_full":"Y4 H8 C8 O24","formula_reduced":"YH2(CO3)2","formula_anonymous":"AB2C2D6","energy":-341.67061423,"energy_per_atom":-7.7652412325,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-325.18261423,"band_gap":3.4584,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0008564,"is_theoretical":false,"updated_at":"2021-11-28T01:38:01.875000Z","spacegroup":20},{"id":"mp-768652","created_at":"2022-09-04T14:41:16.521597Z","structure_string":"Li6 Fe4 P4 C4 O28\n1.0\n-8.387518 -0.083926 -0.003282\n0.459885 5.130087 -6.470924\n-0.464884 -5.118523 -6.462374\nLi Fe P C O\n6 4 4 4 28\ndirect\n0.890323 0.264386 0.490092 Li\n0.901105 0.755228 0.991914 Li\n0.719881 0.396717 0.135081 Li\n0.287986 0.400590 0.646263 Li\n0.103703 0.740734 0.512966 Li\n0.107932 0.236673 0.011331 Li\n0.677015 0.527940 0.720312 Fe\n0.659418 0.020161 0.223840 Fe\n0.335806 0.968981 0.778751 Fe\n0.325047 0.477530 0.268068 Fe\n0.574108 0.242524 0.512315 P\n0.580839 0.739864 0.005746 P\n0.422001 0.260504 0.986195 P\n0.419111 0.759363 0.494545 P\n0.963185 0.464952 0.774872 C\n0.953286 0.980420 0.278201 C\n0.051898 0.030622 0.724048 C\n0.035780 0.518751 0.223243 C\n0.932928 0.585323 0.650222 O\n0.927002 0.102487 0.154834 O\n0.917700 0.072170 0.677956 O\n0.837536 0.397621 0.874524 O\n0.895253 0.542846 0.178620 O\n0.824258 0.897415 0.360475 O\n0.693430 0.360363 0.576950 O\n0.677848 0.197143 0.367246 O\n0.695803 0.682533 0.878812 O\n0.688074 0.870934 0.066192 O\n0.524285 0.086422 0.652573 O\n0.579271 0.203776 0.062166 O\n0.571556 0.690296 0.566379 O\n0.528068 0.584612 0.150438 O\n0.468741 0.401526 0.826781 O\n0.422156 0.328104 0.454031 O\n0.426951 0.806216 0.935875 O\n0.468752 0.904385 0.340865 O\n0.315754 0.121504 0.938188 O\n0.305916 0.820657 0.620217 O\n0.308443 0.320228 0.113471 O\n0.305516 0.622364 0.446869 O\n0.181175 0.119439 0.646371 O\n0.100886 0.412455 0.798326 O\n0.158819 0.614694 0.145270 O\n0.088058 0.937656 0.321783 O\n0.069861 0.398082 0.345666 O\n0.077531 0.904803 0.843104 O\n","nsites":46,"nelements":5,"elements":["Li","Fe","P","C","O"],"chemical_system":"C-Fe-Li-O-P","density":2.645948340841041,"density_atomic":0.08282716758167304,"volume":555.3733315175963,"volume_molar":7.270731253802411,"formula_full":"Li6 Fe4 P4 C4 O28","formula_reduced":"Li3Fe2P2(CO7)2","formula_anonymous":"A2B2C2D3E14","energy":-341.68111561,"energy_per_atom":-7.427850339347827,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-313.42111561,"band_gap":0.0654,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9999978,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.167000Z","spacegroup":1},{"id":"mp-1198614","created_at":"2022-09-04T14:43:54.663749Z","structure_string":"La2 Te1 Mo6 O44\n1.0\n8.521741 -0.814665 -1.430309\n-4.919411 9.570686 -1.298616\n0.609012 0.641790 11.982103\nLa Te Mo O\n2 1 6 44\ndirect\n0.964848 0.727908 0.284397 La\n0.035152 0.272092 0.715603 La\n0.500000 0.500000 0.500000 Te\n0.399044 0.160420 0.339127 Mo\n0.600956 0.839580 0.660873 Mo\n0.318901 0.399491 0.209650 Mo\n0.681099 0.600509 0.790350 Mo\n0.435957 0.734429 0.381688 Mo\n0.564043 0.265571 0.618312 Mo\n0.583455 0.441270 0.358534 O\n0.416545 0.558730 0.641466 O\n0.365801 0.292940 0.503061 O\n0.634199 0.707060 0.496939 O\n0.246714 0.222910 0.268340 O\n0.753286 0.777090 0.731660 O\n0.591870 0.213689 0.469429 O\n0.408130 0.786311 0.530571 O\n0.235740 0.979478 0.350338 O\n0.764260 0.020522 0.649662 O\n0.503033 0.146669 0.230612 O\n0.496967 0.853331 0.769388 O\n0.314479 0.493541 0.386353 O\n0.685521 0.506459 0.613647 O\n0.504888 0.630836 0.250091 O\n0.495112 0.369164 0.749909 O\n0.120307 0.384352 0.145899 O\n0.879693 0.615648 0.854101 O\n0.424435 0.385106 0.101362 O\n0.575565 0.614894 0.898638 O\n0.220816 0.692087 0.302990 O\n0.779184 0.307913 0.697010 O\n0.598352 0.898492 0.354099 O\n0.401648 0.101508 0.645901 O\n0.981989 0.858290 0.128282 O\n0.018011 0.141710 0.871718 O\n0.087385 0.879233 0.045548 O\n0.912615 0.120767 0.954452 O\n0.674101 0.697490 0.221110 O\n0.325899 0.302510 0.778890 O\n0.868439 0.517474 0.089052 O\n0.131561 0.482526 0.910948 O\n0.770108 0.533106 0.353418 O\n0.229892 0.466894 0.646582 O\n0.070086 0.770020 0.559940 O\n0.929914 0.229980 0.440060 O\n0.953675 0.960398 0.453914 O\n0.046325 0.039602 0.546086 O\n0.153910 0.003105 0.016668 O\n0.846090 0.996895 0.983332 O\n0.081398 0.703156 0.634547 O\n0.918602 0.296844 0.365453 O\n0.246492 0.612118 0.947385 O\n0.753508 0.387882 0.052615 O\n","nsites":53,"nelements":4,"elements":["La","Te","Mo","O"],"chemical_system":"La-Mo-O-Te","density":2.945853951292264,"density_atomic":0.055799685827625324,"volume":949.8261363643869,"volume_molar":10.792427718326966,"formula_full":"La2 Te1 Mo6 O44","formula_reduced":"La2Te(Mo3O22)2","formula_anonymous":"AB2C6D44","energy":-341.69299743,"energy_per_atom":-6.44703768735849,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.48099743,"band_gap":0.3359999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.8171491,"is_theoretical":true,"updated_at":"2021-11-28T01:36:39.284000Z","spacegroup":2},{"id":"mp-1196457","created_at":"2022-09-04T14:47:45.098477Z","structure_string":"Li8 B12 O16 F12\n1.0\n4.962636 0.000000 0.000000\n0.000000 8.828517 0.000000\n0.000000 0.000000 12.445664\nLi B O F\n8 12 16 12\ndirect\n0.585613 0.145292 0.103407 Li\n0.914387 0.854708 0.603407 Li\n0.085613 0.354708 0.896593 Li\n0.414387 0.645292 0.396593 Li\n0.340000 0.706310 0.928311 Li\n0.160000 0.293690 0.428311 Li\n0.840000 0.793690 0.071689 Li\n0.660000 0.206310 0.571689 Li\n0.919566 0.818491 0.839776 B\n0.580434 0.181509 0.339776 B\n0.419566 0.681509 0.160224 B\n0.080434 0.318491 0.660224 B\n0.091089 0.031325 0.961055 B\n0.408911 0.968675 0.461055 B\n0.591089 0.468675 0.038945 B\n0.908911 0.531325 0.538945 B\n0.978371 0.079331 0.769770 B\n0.521629 0.920669 0.269770 B\n0.478371 0.420669 0.230230 B\n0.021629 0.579331 0.730230 B\n0.035680 0.873369 0.940486 O\n0.464320 0.126631 0.440486 O\n0.535680 0.626631 0.059514 O\n0.964320 0.373369 0.559514 O\n0.041787 0.133509 0.870806 O\n0.458213 0.866491 0.370806 O\n0.541787 0.366491 0.129194 O\n0.958213 0.633509 0.629194 O\n0.940567 0.927006 0.751795 O\n0.559433 0.072994 0.251795 O\n0.440567 0.572994 0.248205 O\n0.059433 0.427006 0.748205 O\n0.947652 0.173901 0.682866 O\n0.552348 0.826099 0.182866 O\n0.447652 0.326099 0.317134 O\n0.052348 0.673901 0.817134 O\n0.928559 0.079865 0.052554 F\n0.571441 0.920135 0.552554 F\n0.428559 0.420135 0.947446 F\n0.071441 0.579865 0.447446 F\n0.366056 0.050550 0.996757 F\n0.133944 0.949450 0.496757 F\n0.866056 0.449450 0.003243 F\n0.633944 0.550550 0.503243 F\n0.632028 0.787951 0.855060 F\n0.867972 0.212049 0.355060 F\n0.132028 0.712049 0.144940 F\n0.367972 0.287951 0.644940 F\n","nsites":48,"nelements":4,"elements":["Li","B","O","F"],"chemical_system":"B-F-Li-O","density":2.0380134739317324,"density_atomic":0.08802843605001574,"volume":545.2783458827724,"volume_molar":6.841131150595879,"formula_full":"Li8 B12 O16 F12","formula_reduced":"Li2B3O4F3","formula_anonymous":"A2B3C3D4","energy":-341.69305312,"energy_per_atom":-7.118605273333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-325.15705312,"band_gap":6.573499999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023174,"is_theoretical":false,"updated_at":"2021-11-28T01:38:16.750000Z","spacegroup":19},{"id":"mp-1204560","created_at":"2022-09-04T14:42:03.275240Z","structure_string":"Rb4 Ce2 N10 O38\n1.0\n4.849231 5.376457 0.000000\n-4.849231 5.376457 0.000000\n0.000000 4.102469 17.670299\nRb Ce N O\n4 2 10 38\ndirect\n0.809659 0.630988 0.980694 Rb\n0.630988 0.809659 0.480694 Rb\n0.399085 0.195701 0.940832 Rb\n0.195701 0.399085 0.440832 Rb\n0.090969 0.913926 0.746617 Ce\n0.913926 0.090969 0.246617 Ce\n0.910169 0.126273 0.905376 N\n0.126273 0.910169 0.405376 N\n0.922937 0.053642 0.579902 N\n0.053642 0.922937 0.079902 N\n0.698268 0.293823 0.749422 N\n0.293823 0.698268 0.249422 N\n0.313449 0.650263 0.647104 N\n0.650263 0.313449 0.147104 N\n0.338044 0.709867 0.864081 N\n0.709867 0.338044 0.364081 N\n0.794129 0.026214 0.888217 O\n0.026214 0.794129 0.388217 O\n0.079569 0.112633 0.873691 O\n0.112633 0.079569 0.373691 O\n0.855937 0.236729 0.952582 O\n0.236729 0.855937 0.452582 O\n0.999399 0.175873 0.605926 O\n0.175873 0.999399 0.105926 O\n0.922038 0.889300 0.617045 O\n0.889300 0.922038 0.117045 O\n0.854187 0.096770 0.519911 O\n0.096770 0.854187 0.019911 O\n0.859835 0.331416 0.755521 O\n0.331416 0.859835 0.255521 O\n0.676856 0.144380 0.726768 O\n0.144380 0.676856 0.226768 O\n0.558281 0.403665 0.767547 O\n0.403665 0.558281 0.267547 O\n0.338246 0.826930 0.635371 O\n0.826930 0.338246 0.135371 O\n0.198655 0.592729 0.705419 O\n0.592729 0.198655 0.205419 O\n0.398029 0.545106 0.603084 O\n0.545106 0.398029 0.103084 O\n0.397773 0.837330 0.810808 O\n0.837330 0.397773 0.310808 O\n0.169139 0.668309 0.867094 O\n0.668309 0.169139 0.367094 O\n0.438118 0.628825 0.911160 O\n0.628825 0.438118 0.411160 O\n0.890565 0.776232 0.778322 O\n0.776232 0.890565 0.278322 O\n0.228634 0.114264 0.717475 O\n0.114264 0.228634 0.217475 O\n0.909065 0.496551 0.567805 O\n0.496551 0.909065 0.067805 O\n0.422028 0.200378 0.563616 O\n0.200378 0.422028 0.063616 O\n","nsites":54,"nelements":4,"elements":["Rb","Ce","N","O"],"chemical_system":"Ce-N-O-Rb","density":2.469297660017115,"density_atomic":0.05860717883152079,"volume":921.3888311402065,"volume_molar":10.275431918181843,"formula_full":"Rb4 Ce2 N10 O38","formula_reduced":"Rb2CeN5O19","formula_anonymous":"AB2C5D19","energy":-341.70948537,"energy_per_atom":-6.327953432777777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-315.60348537,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":10.0008113,"is_theoretical":true,"updated_at":"2021-11-28T01:35:31.586000Z","spacegroup":9},{"id":"mp-626481","created_at":"2022-09-04T14:47:55.237010Z","structure_string":"Al8 H24 O24\n1.0\n5.181676 0.000000 0.000000\n0.017230 8.597044 0.000000\n0.013932 0.159745 9.497539\nAl H O\n8 24 24\ndirect\n0.987118 0.338592 0.505753 Al\n0.509095 0.817654 0.015169 Al\n0.995791 0.684914 0.483731 Al\n0.485425 0.161742 0.001225 Al\n0.510424 0.166093 0.507015 Al\n0.999757 0.683901 0.006658 Al\n0.493468 0.833993 0.486908 Al\n0.976099 0.323476 0.995163 Al\n0.382038 0.417887 0.615313 H\n0.193492 0.815704 0.230011 H\n0.696942 0.686187 0.270655 H\n0.847571 0.063424 0.883330 H\n0.919972 0.924226 0.597069 H\n0.676344 0.312797 0.206219 H\n0.100006 0.055345 0.402266 H\n0.169811 0.178041 0.278391 H\n0.321885 0.681050 0.800659 H\n0.388549 0.992557 0.709465 H\n0.126182 0.486699 0.226944 H\n0.344678 0.475110 0.101468 H\n0.614316 0.012574 0.287955 H\n0.679705 0.519162 0.905555 H\n0.894772 0.514976 0.706212 H\n0.815236 0.982017 0.121951 H\n0.317669 0.524495 0.386704 H\n0.183023 0.965825 0.889048 H\n0.803183 0.193343 0.712931 H\n0.284096 0.301006 0.795594 H\n0.511675 0.604937 0.613106 H\n0.142669 0.047087 0.121050 H\n0.639277 0.444957 0.383864 H\n0.824303 0.824116 0.789230 H\n0.304494 0.315351 0.603782 O\n0.193306 0.821788 0.118904 O\n0.684544 0.677204 0.381941 O\n0.793327 0.174168 0.887737 O\n0.829697 0.824443 0.603962 O\n0.669043 0.315884 0.101449 O\n0.158693 0.166765 0.388484 O\n0.320075 0.675554 0.905538 O\n0.371655 0.999948 0.606007 O\n0.154659 0.480083 0.116576 O\n0.631772 0.013200 0.392106 O\n0.867007 0.504164 0.894162 O\n0.873411 0.512994 0.601974 O\n0.629078 0.998416 0.114366 O\n0.134817 0.496348 0.379197 O\n0.367332 0.989831 0.895891 O\n0.812601 0.188961 0.608243 O\n0.709930 0.682436 0.112485 O\n0.190802 0.824042 0.388617 O\n0.288013 0.307275 0.898964 O\n0.357856 0.672789 0.609789 O\n0.173902 0.161876 0.119632 O\n0.683041 0.332412 0.389143 O\n0.837918 0.841411 0.893051 O\n","nsites":56,"nelements":3,"elements":["Al","H","O"],"chemical_system":"Al-H-O","density":2.4491930115360465,"density_atomic":0.13236023757873547,"volume":423.08778696991976,"volume_molar":4.5498110838745545,"formula_full":"Al8 H24 O24","formula_reduced":"Al(HO)3","formula_anonymous":"AB3C3","energy":-341.71100223,"energy_per_atom":-6.101982182678571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-325.22300223,"band_gap":3.8282,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004844,"is_theoretical":true,"updated_at":"2021-11-28T01:38:20.176000Z","spacegroup":1},{"id":"mp-626467","created_at":"2022-09-04T14:46:59.312009Z","structure_string":"Al8 H24 O24\n1.0\n5.179905 0.000000 0.000000\n0.000000 8.682402 0.000000\n0.000000 8.446824 9.527951\nAl H O\n8 24 24\ndirect\n0.243777 0.839753 0.485819 Al\n0.756223 0.839753 0.985819 Al\n0.266139 0.187662 0.501379 Al\n0.733861 0.187662 0.001379 Al\n0.730304 0.676305 0.492366 Al\n0.269696 0.676305 0.992366 Al\n0.751762 0.317510 0.510663 Al\n0.248238 0.317510 0.010663 Al\n0.549935 0.036488 0.275810 H\n0.450065 0.036488 0.775810 H\n0.981380 0.999901 0.706404 H\n0.018620 0.999901 0.206404 H\n0.058641 0.520639 0.291343 H\n0.941359 0.520639 0.791343 H\n0.339655 0.464017 0.614201 H\n0.660345 0.464017 0.114201 H\n0.422688 0.563884 0.395338 H\n0.577312 0.563884 0.895338 H\n0.833300 0.313563 0.700707 H\n0.166700 0.313563 0.200707 H\n0.948277 0.128673 0.380630 H\n0.051723 0.128673 0.880630 H\n0.579243 0.919736 0.584753 H\n0.391711 0.763103 0.727747 H\n0.420757 0.919736 0.084753 H\n0.608289 0.763103 0.227747 H\n0.118027 0.712628 0.367566 H\n0.881973 0.712628 0.867566 H\n0.570472 0.383660 0.296318 H\n0.429528 0.383660 0.796318 H\n0.896182 0.835365 0.605610 H\n0.103818 0.835365 0.105610 H\n0.547356 0.919865 0.386123 O\n0.452644 0.919865 0.886123 O\n0.956558 0.075314 0.605048 O\n0.043442 0.075314 0.105048 O\n0.076281 0.438185 0.393353 O\n0.923719 0.438185 0.893353 O\n0.418556 0.576163 0.604157 O\n0.581444 0.576163 0.104157 O\n0.603635 0.610919 0.376033 O\n0.396365 0.610919 0.876033 O\n0.871923 0.412943 0.599253 O\n0.128077 0.412943 0.099253 O\n0.136314 0.115806 0.389286 O\n0.863686 0.115806 0.889286 O\n0.398965 0.880163 0.613016 O\n0.601035 0.880163 0.113016 O\n0.038066 0.799817 0.381969 O\n0.961934 0.799817 0.881969 O\n0.453571 0.202273 0.614876 O\n0.546429 0.202273 0.114876 O\n0.581166 0.274121 0.398848 O\n0.418834 0.274121 0.898848 O\n0.935340 0.731253 0.599495 O\n0.064660 0.731253 0.099495 O\n","nsites":56,"nelements":3,"elements":["Al","H","O"],"chemical_system":"Al-H-O","density":2.4182004668996524,"density_atomic":0.1306853264745796,"volume":428.5102353162266,"volume_molar":4.608123132455428,"formula_full":"Al8 H24 O24","formula_reduced":"Al(HO)3","formula_anonymous":"AB3C3","energy":-341.72242524,"energy_per_atom":-6.102186165,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-325.23442524,"band_gap":3.884,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006569,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.733000Z","spacegroup":7},{"id":"mp-570583","created_at":"2022-09-04T14:45:10.497273Z","structure_string":"P16 N12 Cl44\n1.0\n11.530487 0.000000 0.000000\n0.000000 15.220915 0.000000\n0.000000 6.350660 13.889256\nP N Cl\n16 12 44\ndirect\n0.092676 0.916383 0.198569 P\n0.719656 0.877171 0.633251 P\n0.907324 0.416383 0.198569 P\n0.280344 0.122829 0.366749 P\n0.696207 0.127487 0.886642 P\n0.719656 0.622829 0.366749 P\n0.303793 0.627487 0.886642 P\n0.908315 0.509686 0.332223 P\n0.696207 0.372513 0.113358 P\n0.091685 0.009686 0.332223 P\n0.303793 0.872513 0.113358 P\n0.908315 0.990314 0.667777 P\n0.091685 0.490314 0.667777 P\n0.907324 0.083617 0.801431 P\n0.280344 0.377171 0.633251 P\n0.092676 0.583617 0.801431 P\n0.842002 0.902178 0.661184 N\n0.842002 0.597822 0.338816 N\n0.179602 0.909038 0.122110 N\n0.820398 0.090962 0.877890 N\n0.862317 0.480571 0.250463 N\n0.137683 0.980571 0.250463 N\n0.157998 0.402178 0.661184 N\n0.862317 0.019429 0.749537 N\n0.157998 0.097822 0.338816 N\n0.820398 0.409038 0.122110 N\n0.137683 0.519429 0.749537 N\n0.179602 0.590962 0.877890 N\n0.583806 0.925261 0.682735 Cl\n0.296824 0.234010 0.683582 Cl\n0.339142 0.582017 0.026737 Cl\n0.703176 0.765990 0.316418 Cl\n0.660858 0.082017 0.026737 Cl\n0.568929 0.079422 0.828346 Cl\n0.951927 0.282266 0.295007 Cl\n0.431071 0.920578 0.171654 Cl\n0.077284 0.957176 0.684628 Cl\n0.339142 0.917983 0.973263 Cl\n0.362160 0.498458 0.255553 Cl\n0.583806 0.574739 0.317265 Cl\n0.951927 0.217734 0.704993 Cl\n0.296824 0.265990 0.316418 Cl\n0.097581 0.606017 0.538099 Cl\n0.902419 0.393983 0.461901 Cl\n0.056005 0.466856 0.127440 Cl\n0.305953 0.073202 0.509319 Cl\n0.902419 0.106017 0.538099 Cl\n0.637840 0.501542 0.744447 Cl\n0.077284 0.542824 0.315372 Cl\n0.680151 0.227986 0.171956 Cl\n0.637840 0.998458 0.255553 Cl\n0.048073 0.782266 0.295007 Cl\n0.048073 0.717734 0.704993 Cl\n0.943995 0.966856 0.127440 Cl\n0.922716 0.042824 0.315372 Cl\n0.431071 0.579422 0.828346 Cl\n0.056005 0.033144 0.872560 Cl\n0.319849 0.727986 0.171956 Cl\n0.319849 0.772014 0.828044 Cl\n0.097581 0.893983 0.461901 Cl\n0.703176 0.734010 0.683582 Cl\n0.694047 0.573202 0.509319 Cl\n0.922716 0.457176 0.684628 Cl\n0.305953 0.426798 0.490681 Cl\n0.416194 0.425261 0.682735 Cl\n0.416194 0.074739 0.317265 Cl\n0.568929 0.420578 0.171654 Cl\n0.680151 0.272014 0.828044 Cl\n0.362160 0.001542 0.744447 Cl\n0.660858 0.417983 0.973263 Cl\n0.943995 0.533144 0.872560 Cl\n0.694047 0.926798 0.490681 Cl\n","nsites":72,"nelements":3,"elements":["P","N","Cl"],"chemical_system":"Cl-N-P","density":1.5147359124748123,"density_atomic":0.029536912916905207,"volume":2437.627798225027,"volume_molar":20.38852461305554,"formula_full":"P16 N12 Cl44","formula_reduced":"P4N3Cl11","formula_anonymous":"A3B4C11","energy":-341.72488502,"energy_per_atom":-4.746178958611111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-310.37688502,"band_gap":2.4926,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0212882,"is_theoretical":false,"updated_at":"2021-11-28T01:36:50.455000Z","spacegroup":13},{"id":"mp-654129","created_at":"2022-09-04T14:39:46.508930Z","structure_string":"Ga8 Ag8 P16 Se48\n1.0\n7.722309 0.000000 0.000000\n0.000000 12.338110 0.000000\n0.000000 0.000000 23.046631\nGa Ag P Se\n8 8 16 48\ndirect\n0.729417 0.864393 0.342190 Ga\n0.770583 0.135607 0.842190 Ga\n0.270583 0.135607 0.657810 Ga\n0.229417 0.864393 0.157810 Ga\n0.229417 0.635607 0.657810 Ga\n0.270583 0.364393 0.157810 Ga\n0.729417 0.635607 0.842190 Ga\n0.770583 0.364393 0.342190 Ga\n0.842532 0.899563 0.516452 Ag\n0.657468 0.399563 0.516452 Ag\n0.842532 0.600437 0.016452 Ag\n0.342532 0.600437 0.483548 Ag\n0.157468 0.399563 0.983548 Ag\n0.657468 0.100437 0.016452 Ag\n0.342532 0.899563 0.983548 Ag\n0.157468 0.100437 0.483548 Ag\n0.545034 0.901226 0.843347 P\n0.758254 0.870107 0.912488 P\n0.758254 0.629893 0.412488 P\n0.241746 0.370107 0.587512 P\n0.045034 0.901226 0.656653 P\n0.454966 0.401226 0.656653 P\n0.954966 0.401226 0.843347 P\n0.741746 0.370107 0.912488 P\n0.045034 0.598774 0.156653 P\n0.258254 0.629893 0.087512 P\n0.258254 0.870107 0.587512 P\n0.954966 0.098774 0.343347 P\n0.545034 0.598774 0.343347 P\n0.741746 0.129893 0.412488 P\n0.454966 0.098774 0.156653 P\n0.241746 0.129893 0.087512 P\n0.370667 0.036444 0.569231 Se\n0.544183 0.266818 0.867943 Se\n0.673653 0.489057 0.619995 Se\n0.813953 0.005786 0.273972 Se\n0.629333 0.536444 0.930769 Se\n0.651029 0.696102 0.492794 Se\n0.129333 0.536444 0.569231 Se\n0.025092 0.262983 0.308565 Se\n0.129333 0.963556 0.069231 Se\n0.813953 0.494214 0.773972 Se\n0.326347 0.989057 0.880005 Se\n0.651029 0.803898 0.992794 Se\n0.186047 0.994214 0.726028 Se\n0.870667 0.463556 0.430769 Se\n0.525092 0.237017 0.691435 Se\n0.025092 0.237017 0.808565 Se\n0.313953 0.494214 0.726028 Se\n0.348971 0.303898 0.507206 Se\n0.455817 0.733182 0.132057 Se\n0.870667 0.036444 0.930769 Se\n0.848971 0.303898 0.992794 Se\n0.955817 0.733182 0.367943 Se\n0.370667 0.463556 0.069231 Se\n0.044183 0.266818 0.632057 Se\n0.525092 0.262983 0.191435 Se\n0.686047 0.505786 0.273972 Se\n0.629333 0.963556 0.430769 Se\n0.544183 0.233182 0.367943 Se\n0.313953 0.005786 0.226028 Se\n0.151029 0.803898 0.507206 Se\n0.173653 0.010943 0.380005 Se\n0.974908 0.737017 0.691435 Se\n0.348971 0.196102 0.007206 Se\n0.826347 0.989057 0.619995 Se\n0.848971 0.196102 0.492794 Se\n0.673653 0.010943 0.119995 Se\n0.955817 0.766818 0.867943 Se\n0.474908 0.737017 0.808565 Se\n0.186047 0.505786 0.226028 Se\n0.974908 0.762983 0.191435 Se\n0.044183 0.233182 0.132057 Se\n0.326347 0.510943 0.380005 Se\n0.151029 0.696102 0.007206 Se\n0.455817 0.766818 0.632057 Se\n0.686047 0.994214 0.773972 Se\n0.173653 0.489057 0.880005 Se\n0.474908 0.762983 0.308565 Se\n0.826347 0.510943 0.119995 Se\n","nsites":80,"nelements":4,"elements":["Ga","Ag","P","Se"],"chemical_system":"Ag-Ga-P-Se","density":4.315263003000939,"density_atomic":0.0364323113936659,"volume":2195.8529925693583,"volume_molar":16.529669761899886,"formula_full":"Ga8 Ag8 P16 Se48","formula_reduced":"GaAg(PSe3)2","formula_anonymous":"ABC2D6","energy":-341.72690771,"energy_per_atom":-4.271586346375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-319.07090771,"band_gap":1.5033,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0146551,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.341000Z","spacegroup":61}]}