{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_magnetic&page=83","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_magnetic&page=81","results":[{"id":"mp-1201046","created_at":"2022-09-04T14:39:08.283969Z","structure_string":"Se6 N4 O24\n1.0\n0.000000 -6.569621 0.000000\n-7.364247 -3.284810 0.000000\n-2.324267 -3.284810 -11.094895\nSe N O\n6 4 24\ndirect\n0.812292 0.750000 0.250000 Se\n0.187708 0.250000 0.750000 Se\n0.986657 0.794253 0.465247 Se\n0.246156 0.705747 0.034753 Se\n0.013343 0.205747 0.534753 Se\n0.753844 0.294253 0.965247 Se\n0.202371 0.258069 0.097972 N\n0.558412 0.241931 0.402028 N\n0.797629 0.741931 0.902028 N\n0.441588 0.758069 0.597972 N\n0.799013 0.577892 0.211325 O\n0.588230 0.922108 0.288675 O\n0.200987 0.422108 0.788675 O\n0.411770 0.077892 0.711325 O\n0.975663 0.648923 0.367906 O\n0.992492 0.851077 0.132094 O\n0.024337 0.351077 0.632094 O\n0.007508 0.148923 0.867906 O\n0.249533 0.675333 0.485328 O\n0.410194 0.824667 0.014672 O\n0.750467 0.324667 0.514672 O\n0.589806 0.175333 0.985328 O\n0.934925 0.004909 0.379489 O\n0.319322 0.495091 0.120511 O\n0.065075 0.995091 0.620511 O\n0.680678 0.504909 0.879489 O\n0.788948 0.774248 0.584835 O\n0.148031 0.725752 0.915165 O\n0.211052 0.225752 0.415165 O\n0.851969 0.274248 0.084835 O\n0.223988 0.149243 0.181791 O\n0.555022 0.350757 0.318209 O\n0.776012 0.850757 0.818209 O\n0.444978 0.649243 0.681791 O\n","nsites":34,"nelements":3,"elements":["Se","N","O"],"chemical_system":"N-O-Se","density":2.826801250866235,"density_atomic":0.06334131248994582,"volume":536.7744788268609,"volume_molar":9.507445493738224,"formula_full":"Se6 N4 O24","formula_reduced":"Se3(NO6)2","formula_anonymous":"A2B3C12","energy":-198.80146676,"energy_per_atom":-5.847101963529412,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.31346676,"band_gap":1.6671,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0096942,"is_theoretical":false,"updated_at":"2021-11-28T01:34:38.568000Z","spacegroup":15},{"id":"mp-1034079","created_at":"2022-09-04T14:39:12.962503Z","structure_string":"Rb1 Mg14 Sb1 O16\n1.0\n8.779325 -0.000000 0.000000\n0.000000 8.779325 0.000000\n0.000000 -0.000000 4.536562\nRb Mg Sb O\n1 14 1 16\ndirect\n-0.000000 -0.000000 -0.000000 Rb\n-0.000000 0.500000 -0.000000 Mg\n0.500000 -0.000000 -0.000000 Mg\n-0.000000 0.251700 0.500000 Mg\n-0.000000 0.748300 0.500000 Mg\n0.500000 0.236876 0.500000 Mg\n0.500000 0.763124 0.500000 Mg\n0.251700 -0.000000 0.500000 Mg\n0.236876 0.500000 0.500000 Mg\n0.748300 -0.000000 0.500000 Mg\n0.763124 0.500000 0.500000 Mg\n0.244081 0.244081 0.000000 Mg\n0.244081 0.755919 0.000000 Mg\n0.755919 0.244081 -0.000000 Mg\n0.755919 0.755919 -0.000000 Mg\n0.500000 0.500000 -0.000000 Sb\n0.279964 -0.000000 -0.000000 O\n0.243027 0.500000 0.000000 O\n0.720036 -0.000000 0.000000 O\n0.756973 0.500000 -0.000000 O\n0.252337 0.252337 0.500000 O\n0.252337 0.747663 0.500000 O\n0.747663 0.252337 0.500000 O\n0.747663 0.747663 0.500000 O\n-0.000000 -0.000000 0.500000 O\n-0.000000 0.500000 0.500000 O\n0.500000 -0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n-0.000000 0.279964 0.000000 O\n-0.000000 0.720036 0.000000 O\n0.500000 0.243027 0.000000 O\n0.500000 0.756973 -0.000000 O\n","nsites":32,"nelements":4,"elements":["Rb","Mg","Sb","O"],"chemical_system":"Mg-O-Rb-Sb","density":3.815746347472202,"density_atomic":0.09151681029540748,"volume":349.66253627838506,"volume_molar":6.580365662397004,"formula_full":"Rb1 Mg14 Sb1 O16","formula_reduced":"RbMg14SbO16","formula_anonymous":"ABC14D16","energy":-191.07097356,"energy_per_atom":-5.97096792375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-180.07897356,"band_gap":5.555,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:38.415000Z","spacegroup":123},{"id":"mp-568196","created_at":"2022-09-04T14:39:09.795450Z","structure_string":"Er6 Co2 Si6\n1.0\n2.073646 5.199820 0.000000\n-2.073646 5.199820 0.000000\n0.000000 4.799687 12.485057\nEr Co Si\n6 2 6\ndirect\n0.746687 0.746687 0.771548 Er\n0.399021 0.399021 0.919614 Er\n0.600979 0.600979 0.080386 Er\n0.474989 0.474989 0.379342 Er\n0.253313 0.253313 0.228452 Er\n0.525011 0.525011 0.620658 Er\n0.752831 0.752831 0.417117 Co\n0.247169 0.247169 0.582883 Co\n0.051809 0.051809 0.758969 Si\n0.138932 0.138932 0.455959 Si\n0.861068 0.861068 0.544041 Si\n0.948191 0.948191 0.241031 Si\n0.884477 0.884477 0.076042 Si\n0.115523 0.115523 0.923958 Si\n","nsites":14,"nelements":3,"elements":["Er","Co","Si"],"chemical_system":"Co-Er-Si","density":7.955599807389454,"density_atomic":0.05199775365272053,"volume":269.242400229486,"volume_molar":11.581540233873007,"formula_full":"Er6 Co2 Si6","formula_reduced":"Er3CoSi3","formula_anonymous":"AB3C3","energy":-84.92332259999999,"energy_per_atom":-6.065951614285714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.3493226,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0020305,"is_theoretical":false,"updated_at":"2021-11-28T01:34:34.139000Z","spacegroup":12},{"id":"mp-557842","created_at":"2022-09-04T14:39:09.767209Z","structure_string":"Al10 P10 O40\n1.0\n-4.354373 6.936208 9.580860\n4.354373 -6.936208 9.580860\n4.354373 6.936208 -9.580860\nAl P O\n10 10 40\ndirect\n0.945223 0.204595 0.357147 Al\n0.652552 0.911924 0.357147 Al\n0.821313 0.772206 0.665712 Al\n0.347448 0.704595 0.259372 Al\n0.107815 0.059414 0.667229 Al\n0.178687 0.844399 0.950893 Al\n0.393506 0.344399 0.665712 Al\n0.892185 0.559414 0.951599 Al\n0.606494 0.272206 0.950893 Al\n0.054777 0.411924 0.259372 Al\n0.390562 0.719289 0.037893 P\n0.344942 0.078030 0.633593 P\n0.114035 0.433960 0.047995 P\n0.818604 0.147331 0.037893 P\n0.055563 0.788651 0.633593 P\n0.655058 0.288651 0.733088 P\n0.944437 0.578030 0.733088 P\n0.609438 0.647331 0.328727 P\n0.181396 0.219289 0.328727 P\n0.885965 0.933960 0.319925 P\n0.911635 0.277569 0.110175 O\n0.896663 0.054023 0.320900 O\n0.890134 0.758685 0.148819 O\n0.332908 0.198023 0.629128 O\n0.332606 0.698540 0.110175 O\n0.305596 0.299675 0.483227 O\n0.011704 0.499425 0.011129 O\n0.819746 0.969405 0.866005 O\n0.694404 0.177631 0.994079 O\n0.538863 0.331845 0.684755 O\n0.949442 0.404472 0.560462 O\n0.988296 0.999425 0.487721 O\n0.766877 0.924237 0.320900 O\n0.109866 0.258685 0.868552 O\n0.667394 0.777569 0.365934 O\n0.683552 0.677631 0.483227 O\n0.233123 0.554023 0.157360 O\n0.050558 0.611020 0.455030 O\n0.180254 0.046259 0.149659 O\n0.240358 0.062811 0.656678 O\n0.655991 0.111020 0.560462 O\n0.906133 0.562811 0.822453 O\n0.603400 0.469405 0.149659 O\n0.667092 0.296220 0.865115 O\n0.845701 0.163624 0.180226 O\n0.516602 0.834525 0.180226 O\n0.093867 0.916320 0.656678 O\n0.483398 0.663624 0.317923 O\n0.147090 0.831845 0.792982 O\n0.316448 0.799675 0.994079 O\n0.103337 0.424237 0.157360 O\n0.931105 0.796220 0.629128 O\n0.759642 0.416320 0.822453 O\n0.344009 0.904472 0.455030 O\n0.461137 0.145892 0.792982 O\n0.396600 0.546259 0.866005 O\n0.068895 0.698023 0.865115 O\n0.852910 0.645892 0.684755 O\n0.154299 0.334525 0.317923 O\n0.088365 0.198540 0.365934 O\n","nsites":60,"nelements":3,"elements":["Al","P","O"],"chemical_system":"Al-O-P","density":1.7495606804587513,"density_atomic":0.051836900824932246,"volume":1157.47660537494,"volume_molar":11.61747840662477,"formula_full":"Al10 P10 O40","formula_reduced":"AlPO4","formula_anonymous":"ABC4","energy":-476.07558701,"energy_per_atom":-7.934593116833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-448.59558701,"band_gap":5.4534,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002211,"is_theoretical":false,"updated_at":"2021-11-28T01:34:42.632000Z","spacegroup":46},{"id":"mp-684983","created_at":"2022-09-04T14:39:08.288687Z","structure_string":"Ba3 La1 In1 W2 O12\n1.0\n9.470384 -2.906970 0.000000\n9.470384 2.906970 0.000000\n8.578078 0.000000 4.955322\nBa La In W O\n3 1 1 2 12\ndirect\n0.710519 0.710519 0.710519 Ba\n0.288375 0.288375 0.288375 Ba\n0.131579 0.131579 0.131579 Ba\n0.858710 0.858710 0.858710 La\n0.999663 0.999663 0.999663 In\n0.577188 0.577188 0.577188 W\n0.423488 0.423488 0.423488 W\n0.781520 0.781520 0.300455 O\n0.300455 0.781520 0.781520 O\n0.781520 0.300455 0.781520 O\n0.381187 0.866540 0.381187 O\n0.381187 0.381187 0.866540 O\n0.866540 0.381187 0.381187 O\n0.622730 0.622730 0.132652 O\n0.132652 0.622730 0.622730 O\n0.622730 0.132652 0.622730 O\n0.221535 0.696889 0.221535 O\n0.221535 0.221535 0.696889 O\n0.696889 0.221535 0.221535 O\n","nsites":19,"nelements":5,"elements":["Ba","La","In","W","O"],"chemical_system":"Ba-In-La-O-W","density":7.457768579664664,"density_atomic":0.06963756647759281,"volume":272.8412401675984,"volume_molar":8.64783343906444,"formula_full":"Ba3 La1 In1 W2 O12","formula_reduced":"Ba3LaIn(WO6)2","formula_anonymous":"ABC2D3E12","energy":-151.76745203000002,"energy_per_atom":-7.987760633157896,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-134.64745203,"band_gap":3.0435,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000269,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.733000Z","spacegroup":160},{"id":"mp-8261","created_at":"2022-09-04T14:39:09.810770Z","structure_string":"Ba3 Yb4 O9\n1.0\n8.483437 -3.119075 0.000000\n8.483437 3.119075 0.000000\n7.336658 0.000000 5.279279\nBa Yb O\n3 4 9\ndirect\n0.009160 0.009160 0.009160 Ba\n0.175720 0.175720 0.175720 Ba\n0.585262 0.585262 0.585262 Ba\n0.434393 0.434393 0.434393 Yb\n0.873828 0.873828 0.873828 Yb\n0.752053 0.752053 0.752053 Yb\n0.313108 0.313108 0.313108 Yb\n0.618564 0.443916 0.058226 O\n0.058226 0.618564 0.443916 O\n0.443916 0.058226 0.618564 O\n0.733427 0.577975 0.135437 O\n0.135437 0.733427 0.577975 O\n0.577975 0.135437 0.733427 O\n0.590543 0.020545 0.167341 O\n0.020545 0.167341 0.590543 O\n0.167341 0.590543 0.020545 O\n","nsites":16,"nelements":3,"elements":["Ba","Yb","O"],"chemical_system":"Ba-O-Yb","density":7.418371893332356,"density_atomic":0.057268751590277465,"volume":279.3844733070159,"volume_molar":10.515578902583206,"formula_full":"Ba3 Yb4 O9","formula_reduced":"Ba3Yb4O9","formula_anonymous":"A3B4C9","energy":-100.71628518,"energy_per_atom":-6.29476782375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-94.53328518,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2164935,"is_theoretical":false,"updated_at":"2021-11-28T01:34:27.404000Z","spacegroup":146},{"id":"mp-10868","created_at":"2022-09-04T14:39:09.827056Z","structure_string":"Sm2 P2 Pd2\n1.0\n2.110047 -3.654709 0.000000\n2.110047 3.654709 0.000000\n0.000000 0.000000 7.729947\nSm P Pd\n2 2 2\ndirect\n0.000000 0.000000 0.500000 Sm\n0.000000 0.000000 0.000000 Sm\n0.666667 0.333333 0.250000 P\n0.333333 0.666667 0.750000 P\n0.333333 0.666667 0.250000 Pd\n0.666667 0.333333 0.750000 Pd\n","nsites":6,"nelements":3,"elements":["Sm","P","Pd"],"chemical_system":"P-Pd-Sm","density":8.015832982191634,"density_atomic":0.05032685676313473,"volume":119.22063855963087,"volume_molar":11.966057781719678,"formula_full":"Sm2 P2 Pd2","formula_reduced":"SmPPd","formula_anonymous":"ABC","energy":-38.12184323,"energy_per_atom":-6.353640538333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.12184323,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0046268,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.506000Z","spacegroup":194},{"id":"mp-1095796","created_at":"2022-09-04T14:39:09.862556Z","structure_string":"Sr2 Zn1 Hg1\n1.0\n-6.602590 7.174756 9.335879\n6.602590 -7.174756 9.335879\n6.602590 7.174756 -9.335879\nSr Zn Hg\n2 1 1\ndirect\n0.249283 0.000000 0.249283 Sr\n0.750717 0.000000 0.750717 Sr\n0.000000 0.000000 0.000000 Zn\n0.500000 0.000000 0.500000 Hg\n","nsites":4,"nelements":3,"elements":["Sr","Zn","Hg"],"chemical_system":"Hg-Sr-Zn","density":0.4141773237978437,"density_atomic":0.002261118481705077,"volume":1769.0360024759325,"volume_molar":266.33459541044436,"formula_full":"Sr2 Zn1 Hg1","formula_reduced":"Sr2ZnHg","formula_anonymous":"ABC2","energy":-1.2179014,"energy_per_atom":-0.30447535,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.2179014,"band_gap":0.5849,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003969,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.791000Z","spacegroup":71},{"id":"mp-672993","created_at":"2022-09-04T14:39:08.294184Z","structure_string":"Li2 Bi4 P10 O36\n1.0\n6.834096 0.000000 0.000000\n-0.427899 9.780526 0.000000\n-0.537523 -1.144305 11.026493\nLi Bi P O\n2 4 10 36\ndirect\n0.868049 0.784883 0.302884 Li\n0.131951 0.215117 0.697116 Li\n0.235750 0.356879 0.398606 Bi\n0.331901 0.766501 0.948081 Bi\n0.668099 0.233499 0.051919 Bi\n0.764250 0.643121 0.601394 Bi\n0.777857 0.993192 0.593489 P\n0.727806 0.417326 0.346727 P\n0.222143 0.006808 0.406511 P\n0.169369 0.272067 0.095716 P\n0.482955 0.045635 0.791600 P\n0.517045 0.954365 0.208400 P\n0.830631 0.727933 0.904284 P\n0.157801 0.573388 0.173659 P\n0.842199 0.426612 0.826341 P\n0.272194 0.582674 0.653273 P\n0.359201 0.929661 0.102223 O\n0.016208 0.340872 0.816062 O\n0.983792 0.659128 0.183938 O\n0.214584 0.430627 0.597897 O\n0.560859 0.360736 0.421828 O\n0.989675 0.180346 0.047564 O\n0.271012 0.915314 0.505319 O\n0.221176 0.157383 0.472630 O\n0.665583 0.415784 0.210971 O\n0.383714 0.168390 0.755542 O\n0.595500 0.978693 0.678195 O\n0.785416 0.569373 0.402103 O\n0.907265 0.327921 0.363474 O\n0.338601 0.261054 0.009892 O\n0.661399 0.738946 0.990108 O\n0.404500 0.021307 0.321805 O\n0.040558 0.955801 0.329929 O\n0.439141 0.639264 0.578172 O\n0.682506 0.380663 0.910063 O\n0.745063 0.758157 0.779074 O\n0.616286 0.831610 0.244458 O\n0.919643 0.578527 0.889878 O\n0.778824 0.842617 0.527370 O\n0.254937 0.241843 0.220926 O\n0.259837 0.548151 0.297769 O\n0.640799 0.070339 0.897777 O\n0.959442 0.044199 0.670071 O\n0.334417 0.584216 0.789029 O\n0.317494 0.619337 0.089937 O\n0.080357 0.421473 0.110122 O\n0.668599 0.068666 0.180605 O\n0.010325 0.819654 0.952436 O\n0.740163 0.451849 0.702231 O\n0.331401 0.931334 0.819395 O\n0.092735 0.672079 0.636526 O\n0.728988 0.084686 0.494681 O\n","nsites":52,"nelements":4,"elements":["Li","Bi","P","O"],"chemical_system":"Bi-Li-O-P","density":3.9101906421959742,"density_atomic":0.070554164037718,"volume":737.0224097928648,"volume_molar":8.535485952013525,"formula_full":"Li2 Bi4 P10 O36","formula_reduced":"LiBi2P5O18","formula_anonymous":"AB2C5D18","energy":-366.60300173,"energy_per_atom":-7.050057725576924,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-341.87100173,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0097703,"is_theoretical":true,"updated_at":"2021-11-28T01:34:29.201000Z","spacegroup":2},{"id":"mp-1113159","created_at":"2022-09-04T14:39:12.830724Z","structure_string":"Cs3 As1 F6\n1.0\n6.950570 -0.000000 -0.000000\n3.475285 6.019370 -0.000000\n3.475285 2.006457 5.675116\nCs As F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Cs\n0.750000 0.750000 0.750000 Cs\n0.500000 0.500000 0.500000 Cs\n0.000000 0.000000 0.000000 As\n0.211830 0.788170 0.211830 F\n0.788170 0.788170 0.211830 F\n0.788170 0.211830 0.788170 F\n0.788170 0.211830 0.211830 F\n0.211830 0.788170 0.788170 F\n0.211830 0.211830 0.788170 F\n","nsites":10,"nelements":3,"elements":["Cs","As","F"],"chemical_system":"As-Cs-F","density":4.109657715801822,"density_atomic":0.042116647707393325,"volume":237.43580138370226,"volume_molar":14.298718173960578,"formula_full":"Cs3 As1 F6","formula_reduced":"Cs3AsF6","formula_anonymous":"AB3C6","energy":-46.38181148999999,"energy_per_atom":-4.638181148999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.60981149,"band_gap":4.3032,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001497,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.731000Z","spacegroup":225},{"id":"mp-1197804","created_at":"2022-09-04T14:39:07.588140Z","structure_string":"Cu4 P16 S12 Br4\n1.0\n3.943984 -11.178205 0.000000\n3.943984 11.178205 0.000000\n0.000000 0.000000 10.536982\nCu P S Br\n4 16 12 4\ndirect\n0.804968 0.804968 0.500000 Cu\n0.304968 0.304968 0.000000 Cu\n0.195032 0.195032 0.500000 Cu\n0.695032 0.695032 0.000000 Cu\n0.714904 0.285096 0.472004 P\n0.285096 0.714904 0.527996 P\n0.785096 0.214904 0.972004 P\n0.214904 0.785096 0.027996 P\n0.618148 0.381852 0.712455 P\n0.381852 0.618148 0.287545 P\n0.881852 0.118148 0.212455 P\n0.118148 0.881852 0.787545 P\n0.723352 0.560999 0.541153 P\n0.560999 0.723352 0.458847 P\n0.060999 0.223352 0.041153 P\n0.223352 0.060999 0.958847 P\n0.276648 0.439001 0.458847 P\n0.439001 0.276648 0.541153 P\n0.939001 0.776648 0.958847 P\n0.776648 0.939001 0.041153 P\n0.862118 0.548958 0.433394 S\n0.548958 0.862118 0.566606 S\n0.048958 0.362118 0.933394 S\n0.362118 0.048958 0.066606 S\n0.137882 0.451042 0.566606 S\n0.451042 0.137882 0.433394 S\n0.951042 0.637882 0.066606 S\n0.637882 0.951042 0.933394 S\n0.710324 0.289676 0.673960 S\n0.289676 0.710324 0.326040 S\n0.789676 0.210324 0.173960 S\n0.210324 0.789676 0.826040 S\n0.972521 0.027479 0.675139 Br\n0.027479 0.972521 0.324861 Br\n0.527479 0.472521 0.175139 Br\n0.472521 0.527479 0.824861 Br\n","nsites":36,"nelements":4,"elements":["Cu","P","S","Br"],"chemical_system":"Br-Cu-P-S","density":2.599009702414009,"density_atomic":0.03874797871775756,"volume":929.0807208867851,"volume_molar":15.54181910717359,"formula_full":"Cu4 P16 S12 Br4","formula_reduced":"CuP4S3Br","formula_anonymous":"ABC3D4","energy":-175.29947316,"energy_per_atom":-4.86942981,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.12747315999997,"band_gap":1.7399999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0043817,"is_theoretical":false,"updated_at":"2021-11-28T01:34:32.159000Z","spacegroup":64},{"id":"mp-554793","created_at":"2022-09-04T14:39:12.989008Z","structure_string":"Y4 H28 C16 O44\n1.0\n8.811630 0.000000 0.000000\n0.000000 8.811630 0.000000\n0.000000 0.000000 12.811856\nY H C O\n4 28 16 44\ndirect\n0.000000 0.500000 0.459367 Y\n0.500000 0.000000 0.540633 Y\n0.500000 0.000000 0.040633 Y\n0.000000 0.500000 0.959367 Y\n0.820970 0.926460 0.213119 H\n0.492671 0.305176 0.828699 H\n0.589578 0.001859 0.776253 H\n0.500000 0.500000 0.777087 H\n0.305176 0.507329 0.171301 H\n0.507329 0.694824 0.828699 H\n0.992671 0.805176 0.671301 H\n0.679030 0.573540 0.286881 H\n0.007329 0.194824 0.671301 H\n0.500000 0.500000 0.222913 H\n0.000000 0.000000 0.722913 H\n0.089578 0.501859 0.723747 H\n0.926460 0.179030 0.786881 H\n0.320970 0.426460 0.286881 H\n0.179030 0.073540 0.213119 H\n0.998141 0.589578 0.223747 H\n0.573540 0.320970 0.713119 H\n0.194824 0.992671 0.328699 H\n0.910422 0.498141 0.723747 H\n0.805176 0.007329 0.328699 H\n0.001859 0.410422 0.223747 H\n0.073540 0.820970 0.786881 H\n0.410422 0.998141 0.776253 H\n0.426460 0.679030 0.713119 H\n0.000000 0.000000 0.277087 H\n0.694824 0.492671 0.171301 H\n0.501859 0.910422 0.276253 H\n0.498141 0.089578 0.276253 H\n0.773734 0.204216 0.947054 C\n0.726014 0.283325 0.049569 C\n0.704216 0.726266 0.447054 C\n0.295784 0.273734 0.447054 C\n0.226266 0.795784 0.947054 C\n0.716675 0.726014 0.950431 C\n0.726266 0.295784 0.552946 C\n0.216675 0.226014 0.549569 C\n0.226014 0.783325 0.450431 C\n0.783325 0.773986 0.549569 C\n0.273986 0.716675 0.049569 C\n0.204216 0.226266 0.052946 C\n0.795784 0.773734 0.052946 C\n0.773986 0.216675 0.450431 C\n0.273734 0.704216 0.552946 C\n0.283325 0.273986 0.950431 C\n0.124747 0.720072 0.396462 O\n0.779928 0.624747 0.896462 O\n0.091599 0.291340 0.571380 O\n0.373394 0.447307 0.218369 O\n0.500000 0.000000 0.231251 O\n0.408401 0.208660 0.928620 O\n0.708660 0.091599 0.428620 O\n0.791340 0.408401 0.071380 O\n0.500000 0.000000 0.731251 O\n0.413069 0.200801 0.421089 O\n0.875253 0.279928 0.396462 O\n0.086931 0.299199 0.078911 O\n0.220072 0.375253 0.896462 O\n0.116953 0.735492 0.896925 O\n0.000000 0.500000 0.768749 O\n0.208660 0.591599 0.071380 O\n0.264508 0.116953 0.103075 O\n0.000000 0.500000 0.268749 O\n0.383047 0.764508 0.603075 O\n0.552693 0.373394 0.781631 O\n0.883047 0.264508 0.896925 O\n0.375253 0.779928 0.103538 O\n0.764508 0.616953 0.396925 O\n0.299199 0.913069 0.921089 O\n0.799199 0.413069 0.578911 O\n0.126606 0.052693 0.281631 O\n0.591599 0.791340 0.928620 O\n0.586931 0.799199 0.421089 O\n0.447307 0.626606 0.781631 O\n0.616953 0.235492 0.603075 O\n0.720072 0.875253 0.603538 O\n0.735492 0.883047 0.103075 O\n0.279928 0.124747 0.603538 O\n0.052693 0.873394 0.718369 O\n0.908401 0.708660 0.571380 O\n0.700801 0.086931 0.921089 O\n0.624747 0.220072 0.103538 O\n0.235492 0.383047 0.396925 O\n0.947307 0.126606 0.718369 O\n0.291340 0.908401 0.428620 O\n0.200801 0.586931 0.578911 O\n0.913069 0.700801 0.078911 O\n0.873394 0.947307 0.281631 O\n0.626606 0.552693 0.218369 O\n","nsites":92,"nelements":4,"elements":["Y","H","C","O"],"chemical_system":"C-H-O-Y","density":2.1366397127814576,"density_atomic":0.09248329041971902,"volume":994.7742947128536,"volume_molar":6.511598725207096,"formula_full":"Y4 H28 C16 O44","formula_reduced":"YH7C4O11","formula_anonymous":"AB4C7D11","energy":-643.78332394,"energy_per_atom":-6.997644825434782,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-613.55532394,"band_gap":3.4459,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010458,"is_theoretical":false,"updated_at":"2021-11-28T01:34:30.067000Z","spacegroup":86}]}