{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=13","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=11","results":[{"id":"mp-1181539","created_at":"2022-09-04T14:44:12.023535Z","structure_string":"Cu1 Br2 N6\n1.0\n4.604520 4.604520 0.000000\n0.000000 4.604520 3.338227\n4.604520 0.000000 3.338227\nCu Br N\n1 2 6\ndirect\n0.000000 0.000000 0.000000 Cu\n0.250000 0.250000 0.250000 Br\n0.750000 0.750000 0.750000 Br\n0.198631 0.801369 0.198631 N\n0.801369 0.801369 0.198631 N\n0.198631 0.198631 0.801369 N\n0.801369 0.198631 0.801369 N\n0.416738 0.583262 0.583262 N\n0.583262 0.416738 0.416738 N\n","nsites":9,"nelements":3,"elements":["Cu","Br","N"],"chemical_system":"Br-Cu-N","density":3.6060369941958834,"density_atomic":0.06358108297127132,"volume":141.5515367057618,"volume_molar":9.47159198707116,"formula_full":"Cu1 Br2 N6","formula_reduced":"Cu(BrN3)2","formula_anonymous":"AB2C6","energy":-41.34089659,"energy_per_atom":-4.593432954444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.17489659,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.8074177,"is_theoretical":true,"updated_at":"2021-11-28T01:36:35.187000Z","spacegroup":139},{"id":"mp-1224097","created_at":"2022-09-04T14:44:11.807649Z","structure_string":"K4 N2 O5\n1.0\n-2.572709 2.687140 8.002229\n2.572709 -2.687140 8.002229\n2.572709 2.687140 -8.002229\nK N O\n4 2 5\ndirect\n0.500000 0.000000 0.500000 K\n0.000000 0.500000 0.500000 K\n0.664902 0.664902 0.000000 K\n0.335098 0.335098 0.000000 K\n0.880400 0.880400 0.000000 N\n0.119600 0.119600 0.000000 N\n0.500000 0.500000 0.000000 O\n0.039917 0.838268 0.201649 O\n0.636619 0.838268 0.798351 O\n0.960083 0.161732 0.798351 O\n0.363381 0.161732 0.201649 O\n","nsites":11,"nelements":3,"elements":["K","N","O"],"chemical_system":"K-N-O","density":1.984104468262125,"density_atomic":0.049709656124211236,"volume":221.2849747444223,"volume_molar":12.114629690763236,"formula_full":"K4 N2 O5","formula_reduced":"K4N2O5","formula_anonymous":"A2B4C5","energy":-59.86375222,"energy_per_atom":-5.442159292727273,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-56.42875222,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0006844,"is_theoretical":true,"updated_at":"2021-11-28T01:36:29.662000Z","spacegroup":71},{"id":"mp-866013","created_at":"2022-09-04T14:44:11.480748Z","structure_string":"Dy1 Tm1 Mg2\n1.0\n0.000000 3.768436 3.768436\n3.768436 0.000000 3.768436\n3.768436 3.768436 0.000000\nDy Tm Mg\n1 1 2\ndirect\n0.500000 0.500000 0.500000 Dy\n0.000000 0.000000 0.000000 Tm\n0.750000 0.750000 0.750000 Mg\n0.250000 0.250000 0.250000 Mg\n","nsites":4,"nelements":3,"elements":["Dy","Tm","Mg"],"chemical_system":"Dy-Mg-Tm","density":5.896167197371799,"density_atomic":0.03737201923885468,"volume":107.03194746944013,"volume_molar":16.114036336947358,"formula_full":"Dy1 Tm1 Mg2","formula_reduced":"DyTmMg2","formula_anonymous":"ABC2","energy":-12.5498207,"energy_per_atom":-3.137455175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.5498207,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003468,"is_theoretical":true,"updated_at":"2021-11-28T01:36:30.653000Z","spacegroup":225},{"id":"mp-1220364","created_at":"2022-09-04T14:44:12.002865Z","structure_string":"Nb6 Si1 Sn1\n1.0\n5.236963 0.000000 0.000000\n0.000000 5.236963 0.000000\n0.000000 0.000000 5.236963\nNb Si Sn\n6 1 1\ndirect\n0.000000 0.500000 0.758745 Nb\n0.500000 0.241255 0.000000 Nb\n0.758745 0.000000 0.500000 Nb\n0.000000 0.500000 0.241255 Nb\n0.500000 0.758745 0.000000 Nb\n0.241255 0.000000 0.500000 Nb\n0.000000 0.000000 0.000000 Si\n0.500000 0.500000 0.500000 Sn\n","nsites":8,"nelements":3,"elements":["Nb","Si","Sn"],"chemical_system":"Nb-Si-Sn","density":8.141931305487384,"density_atomic":0.05569952227720737,"volume":143.62780276974934,"volume_molar":10.811835566611855,"formula_full":"Nb6 Si1 Sn1","formula_reduced":"Nb6SiSn","formula_anonymous":"ABC6","energy":-71.87120737,"energy_per_atom":-8.98390092125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-71.87120737,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.3092932,"is_theoretical":true,"updated_at":"2021-11-28T01:36:25.182000Z","spacegroup":200},{"id":"mp-1348763","created_at":"2022-09-04T14:44:11.820172Z","structure_string":"Sr10 Cu5 Mo3 W2 O30\n1.0\n5.494926 0.000000 0.000000\n2.748274 5.053821 0.000000\n2.741767 0.227668 23.055125\nSr Cu Mo W O\n10 5 3 2 30\ndirect\n0.349931 0.150070 0.950062 Sr\n0.149979 0.349919 0.549935 Sr\n0.949917 0.550041 0.150346 Sr\n0.750202 0.749905 0.749494 Sr\n0.549915 0.950061 0.350140 Sr\n0.050083 0.449959 0.849654 Sr\n0.850021 0.650081 0.450065 Sr\n0.650069 0.849930 0.049938 Sr\n0.450085 0.049939 0.649860 Sr\n0.249798 0.250095 0.250506 Sr\n0.000000 0.500000 0.000000 Cu\n0.799986 0.699894 0.599974 Cu\n0.599379 0.899722 0.200483 Cu\n0.400621 0.100278 0.799517 Cu\n0.200014 0.300106 0.400026 Cu\n0.900134 0.600261 0.299972 Mo\n0.500000 0.000000 0.500000 Mo\n0.099866 0.399739 0.700028 Mo\n0.700592 0.801072 0.899727 W\n0.299408 0.198928 0.100273 W\n0.837873 0.121667 0.945891 O\n0.637695 0.321379 0.545934 O\n0.437658 0.521241 0.145979 O\n0.237371 0.720518 0.745852 O\n0.037805 0.921618 0.345888 O\n0.562342 0.478759 0.854021 O\n0.362305 0.678621 0.454066 O\n0.162127 0.878333 0.054109 O\n0.962195 0.078382 0.654112 O\n0.762629 0.279482 0.254148 O\n0.616991 0.374712 0.041719 O\n0.217616 0.774857 0.241784 O\n0.817255 0.174785 0.441754 O\n0.417309 0.574653 0.641770 O\n0.017711 0.975171 0.841563 O\n0.383009 0.625288 0.958281 O\n0.982289 0.024829 0.158437 O\n0.582691 0.425347 0.358230 O\n0.182745 0.825215 0.558246 O\n0.782384 0.225143 0.758216 O\n0.489078 0.920885 0.859720 O\n0.088318 0.320142 0.059907 O\n0.689338 0.720772 0.259807 O\n0.289047 0.120456 0.459833 O\n0.888942 0.520324 0.659818 O\n0.911682 0.679858 0.940093 O\n0.510922 0.079115 0.140280 O\n0.111058 0.479676 0.340182 O\n0.710953 0.879544 0.540167 O\n0.310662 0.279228 0.740193 O\n","nsites":50,"nelements":5,"elements":["Sr","Cu","Mo","W","O"],"chemical_system":"Cu-Mo-O-Sr-W","density":6.041520045688553,"density_atomic":0.07809456663757042,"volume":640.2494072608831,"volume_molar":7.711344104063208,"formula_full":"Sr10 Cu5 Mo3 W2 O30","formula_reduced":"Sr10Cu5Mo3(WO15)2","formula_anonymous":"A2B3C5D10E30","energy":-161.63475097999998,"energy_per_atom":-3.2326950195999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-122.54275098,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":25.0957122,"is_theoretical":true,"updated_at":"2021-11-28T01:36:29.258000Z","spacegroup":2},{"id":"mp-756463","created_at":"2022-09-04T14:44:11.649631Z","structure_string":"Mn3 Sb1 P4 O16\n1.0\n6.153508 0.000000 0.000000\n0.000000 5.040971 0.000000\n0.000000 0.200749 10.064427\nMn Sb P O\n3 1 4 16\ndirect\n0.500000 0.913555 0.286253 Mn\n0.500000 0.575488 0.790526 Mn\n0.000000 0.414427 0.212928 Mn\n0.000000 0.049842 0.714851 Sb\n0.000000 0.894455 0.389100 P\n0.000000 0.588968 0.911887 P\n0.500000 0.416837 0.104926 P\n0.500000 0.103444 0.593721 P\n0.000000 0.815235 0.538485 O\n0.198382 0.764883 0.319341 O\n0.801618 0.764883 0.319341 O\n0.500000 0.809715 0.632187 O\n0.500000 0.720405 0.124257 O\n0.194918 0.731742 0.837267 O\n0.805082 0.731742 0.837267 O\n0.000000 0.651988 0.059322 O\n0.500000 0.365458 0.954940 O\n0.697965 0.276338 0.172873 O\n0.302035 0.276338 0.172873 O\n0.000000 0.288313 0.892416 O\n0.000000 0.198986 0.374285 O\n0.695171 0.256552 0.659340 O\n0.304829 0.256552 0.659340 O\n0.500000 0.133857 0.442274 O\n","nsites":24,"nelements":4,"elements":["Mn","Sb","P","O"],"chemical_system":"Mn-O-P-Sb","density":3.544842074576327,"density_atomic":0.07687501596907961,"volume":312.19505709960686,"volume_molar":7.833677410125292,"formula_full":"Mn3 Sb1 P4 O16","formula_reduced":"Mn3Sb(PO4)4","formula_anonymous":"AB3C4D16","energy":-189.60314827,"energy_per_atom":-7.900131177916666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-173.60714827,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.255056,"is_theoretical":true,"updated_at":"2021-11-28T01:36:30.963000Z","spacegroup":6},{"id":"mp-2390","created_at":"2022-09-04T14:44:11.849286Z","structure_string":"Yb1 P1\n1.0\n0.000000 2.900116 2.900116\n2.900116 0.000000 2.900116\n2.900116 2.900116 0.000000\nYb P\n1 1\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 P\n","nsites":2,"nelements":2,"elements":["Yb","P"],"chemical_system":"P-Yb","density":6.944363697535891,"density_atomic":0.04099717124930747,"volume":48.78385359413753,"volume_molar":14.689161657956408,"formula_full":"Yb1 P1","formula_reduced":"YbP","formula_anonymous":"AB","energy":-8.42080447,"energy_per_atom":-4.210402235,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.42080447,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0284896,"is_theoretical":false,"updated_at":"2021-11-28T01:36:31.985000Z","spacegroup":225},{"id":"mp-542493","created_at":"2022-09-04T14:44:12.153524Z","structure_string":"Sc10 Co8 Si20\n1.0\n12.012605 0.000000 0.000000\n0.000000 12.012605 0.000000\n0.000000 0.000000 3.941318\nSc Co Si\n10 8 20\ndirect\n0.000000 0.000000 0.000000 Sc\n0.500000 0.500000 0.000000 Sc\n0.676231 0.176231 0.500000 Sc\n0.176231 0.323769 0.500000 Sc\n0.823769 0.676231 0.500000 Sc\n0.323769 0.823769 0.500000 Sc\n0.888457 0.388457 0.500000 Sc\n0.388457 0.111543 0.500000 Sc\n0.611543 0.888457 0.500000 Sc\n0.111543 0.611543 0.500000 Sc\n0.524313 0.254043 0.000000 Co\n0.254043 0.475687 0.000000 Co\n0.745957 0.524313 0.000000 Co\n0.475687 0.745957 0.000000 Co\n0.975687 0.754043 0.000000 Co\n0.024313 0.245957 0.000000 Co\n0.754043 0.024313 0.000000 Co\n0.245957 0.975687 0.000000 Co\n0.568171 0.068171 0.000000 Si\n0.068171 0.431829 0.000000 Si\n0.931829 0.568171 0.000000 Si\n0.431829 0.931829 0.000000 Si\n0.198057 0.156803 0.000000 Si\n0.156803 0.801943 0.000000 Si\n0.843197 0.198057 0.000000 Si\n0.801943 0.843197 0.000000 Si\n0.301943 0.656803 0.000000 Si\n0.698057 0.343197 0.000000 Si\n0.656803 0.698057 0.000000 Si\n0.343197 0.301943 0.000000 Si\n0.002009 0.163734 0.500000 Si\n0.163734 0.997991 0.500000 Si\n0.836266 0.002009 0.500000 Si\n0.997991 0.836266 0.500000 Si\n0.497991 0.663734 0.500000 Si\n0.502009 0.336266 0.500000 Si\n0.663734 0.502009 0.500000 Si\n0.336266 0.497991 0.500000 Si\n","nsites":38,"nelements":3,"elements":["Sc","Co","Si"],"chemical_system":"Co-Sc-Si","density":4.32909057737821,"density_atomic":0.0668140390088727,"volume":568.7427457417103,"volume_molar":9.013286502856502,"formula_full":"Sc10 Co8 Si20","formula_reduced":"Sc5(Co2Si5)2","formula_anonymous":"A4B5C10","energy":-255.38161605,"energy_per_atom":-6.720568843421052,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-256.80161605,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008443,"is_theoretical":false,"updated_at":"2021-11-28T01:36:36.134000Z","spacegroup":127},{"id":"mp-1182750","created_at":"2022-09-04T14:44:11.843896Z","structure_string":"Cr6 C16 N12 Cl24\n1.0\n6.997437 0.000000 0.000000\n0.000000 11.687042 0.000000\n0.000000 0.000000 19.980132\nCr C N Cl\n6 16 12 24\ndirect\n0.500000 0.500000 0.500000 Cr\n0.000000 0.000000 0.000000 Cr\n0.500000 0.657527 0.384023 Cr\n0.500000 0.342473 0.615977 Cr\n0.000000 0.157526 0.115977 Cr\n0.000000 0.842473 0.884023 Cr\n0.500000 0.079240 0.200239 C\n0.500000 0.920760 0.799761 C\n0.000000 0.579240 0.299761 C\n0.000000 0.420760 0.700239 C\n0.500000 0.901933 0.127983 C\n0.500000 0.098067 0.872017 C\n0.000000 0.401933 0.372017 C\n0.000000 0.598067 0.627983 C\n0.500000 0.388574 0.062906 C\n0.500000 0.611426 0.937094 C\n0.000000 0.888574 0.437094 C\n0.000000 0.111426 0.562906 C\n0.500000 0.406603 0.188011 C\n0.500000 0.593397 0.811989 C\n0.000000 0.906603 0.311989 C\n0.000000 0.093397 0.688011 C\n0.500000 0.986386 0.162493 N\n0.500000 0.013614 0.837507 N\n0.000000 0.486386 0.337507 N\n0.000000 0.513614 0.662493 N\n0.500000 0.398267 0.125659 N\n0.500000 0.601733 0.874341 N\n0.000000 0.898267 0.374341 N\n0.000000 0.101733 0.625659 N\n0.500000 0.152123 0.424188 N\n0.500000 0.847877 0.575812 N\n0.000000 0.652123 0.075812 N\n0.000000 0.347877 0.924188 N\n0.791340 0.644062 0.277033 Cl\n0.791340 0.355938 0.722967 Cl\n0.708660 0.144062 0.222967 Cl\n0.708660 0.855938 0.777033 Cl\n0.208660 0.355938 0.722967 Cl\n0.208660 0.644062 0.277033 Cl\n0.291340 0.855938 0.777033 Cl\n0.291340 0.144062 0.222967 Cl\n0.500000 0.453761 0.384727 Cl\n0.500000 0.546239 0.615273 Cl\n0.000000 0.953761 0.115273 Cl\n0.000000 0.046239 0.884727 Cl\n0.730714 0.640549 0.468285 Cl\n0.730714 0.359451 0.531715 Cl\n0.769286 0.140549 0.031715 Cl\n0.769286 0.859451 0.968285 Cl\n0.269286 0.359451 0.531715 Cl\n0.269286 0.640549 0.468285 Cl\n0.230714 0.859451 0.968285 Cl\n0.230714 0.140549 0.031715 Cl\n0.500000 0.844007 0.361209 Cl\n0.500000 0.155993 0.638791 Cl\n0.000000 0.344007 0.138791 Cl\n0.000000 0.655993 0.861209 Cl\n","nsites":58,"nelements":4,"elements":["Cr","C","N","Cl"],"chemical_system":"C-Cl-Cr-N","density":1.5478740438924874,"density_atomic":0.03549654131152718,"volume":1633.9620102977478,"volume_molar":16.965429693975185,"formula_full":"Cr6 C16 N12 Cl24","formula_reduced":"Cr3C8(NCl2)6","formula_anonymous":"A3B6C8D12","energy":-327.63919027,"energy_per_atom":-5.64895155637931,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.57119027,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":40.0,"is_theoretical":false,"updated_at":"2021-11-28T01:36:34.621000Z","spacegroup":58},{"id":"mp-1178442","created_at":"2022-09-04T14:44:11.847572Z","structure_string":"Co5 P8 O28\n1.0\n-6.559049 0.000000 0.000000\n0.564760 8.187649 0.000000\n-0.148066 -3.217026 -9.671791\nCo P O\n5 8 28\ndirect\n0.275613 0.881533 0.616111 Co\n0.339682 0.873423 0.060423 Co\n0.500000 0.500000 0.000000 Co\n0.660318 0.126577 0.939577 Co\n0.724387 0.118467 0.383889 Co\n0.162738 0.201781 0.014031 P\n0.190539 0.182874 0.303614 P\n0.272395 0.551970 0.742146 P\n0.479068 0.750048 0.317079 P\n0.520932 0.249952 0.682921 P\n0.727605 0.448030 0.257854 P\n0.809461 0.817126 0.696386 P\n0.837262 0.798219 0.985969 P\n0.034312 0.852293 0.068443 O\n0.013945 0.097683 0.365449 O\n0.071750 0.451430 0.732025 O\n0.099092 0.219469 0.170347 O\n0.252272 0.378653 0.013119 O\n0.249122 0.351859 0.413796 O\n0.287844 0.688394 0.666556 O\n0.307832 0.803623 0.420181 O\n0.354073 0.641498 0.894038 O\n0.336789 0.115511 0.652471 O\n0.331028 0.069046 0.970691 O\n0.410262 0.706534 0.164082 O\n0.364236 0.063233 0.250751 O\n0.450674 0.426176 0.670002 O\n0.549326 0.573824 0.329998 O\n0.635764 0.936767 0.749249 O\n0.589738 0.293466 0.835918 O\n0.668972 0.930954 0.029309 O\n0.663211 0.884489 0.347529 O\n0.645927 0.358502 0.105962 O\n0.692168 0.196377 0.579819 O\n0.712156 0.311606 0.333444 O\n0.750878 0.648141 0.586204 O\n0.747728 0.621347 0.986881 O\n0.900908 0.780531 0.829653 O\n0.928250 0.548570 0.267975 O\n0.986055 0.902317 0.634551 O\n0.965688 0.147707 0.931557 O\n","nsites":41,"nelements":3,"elements":["Co","P","O"],"chemical_system":"Co-O-P","density":3.166430457705628,"density_atomic":0.0789363174509479,"volume":519.4060392477513,"volume_molar":7.6291128779122985,"formula_full":"Co5 P8 O28","formula_reduced":"Co5(P2O7)4","formula_anonymous":"A5B8C28","energy":-303.57684493,"energy_per_atom":-7.40431329097561,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-276.15084493,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":21.072343,"is_theoretical":true,"updated_at":"2021-11-28T01:36:30.888000Z","spacegroup":2},{"id":"mp-20917","created_at":"2022-09-04T14:44:11.854036Z","structure_string":"U4 Fe6 Ge2\n1.0\n2.570061 -4.451477 0.000000\n2.570061 4.451477 0.000000\n0.000000 0.000000 7.856573\nU Fe Ge\n4 6 2\ndirect\n0.333333 0.666667 0.421659 U\n0.666667 0.333333 0.921659 U\n0.666667 0.333333 0.578341 U\n0.333333 0.666667 0.078341 U\n0.658631 0.829316 0.750000 Fe\n0.341369 0.170684 0.250000 Fe\n0.170684 0.341369 0.750000 Fe\n0.829316 0.170684 0.250000 Fe\n0.829316 0.658631 0.250000 Fe\n0.170684 0.829316 0.750000 Fe\n0.000000 0.000000 0.500000 Ge\n0.000000 0.000000 0.000000 Ge\n","nsites":12,"nelements":3,"elements":["U","Fe","Ge"],"chemical_system":"Fe-Ge-U","density":13.231911881268784,"density_atomic":0.06675296105569774,"volume":179.76730635195895,"volume_molar":9.021533524146157,"formula_full":"U4 Fe6 Ge2","formula_reduced":"U2Fe3Ge","formula_anonymous":"AB2C3","energy":-108.43187586,"energy_per_atom":-9.035989655,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-108.43187586,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.547012,"is_theoretical":false,"updated_at":"2021-11-28T01:36:34.610000Z","spacegroup":194},{"id":"mp-1247595","created_at":"2022-09-04T14:44:12.423865Z","structure_string":"Sr1 Ca7 Mn7 Cr1 O23\n1.0\n7.648315 0.000807 0.002582\n0.000807 7.648315 0.002582\n0.002623 0.002623 7.707227\nSr Ca Mn Cr O\n1 7 7 1 23\ndirect\n0.256269 0.256269 0.250652 Sr\n0.266125 0.266125 0.741880 Ca\n0.260454 0.742201 0.252719 Ca\n0.265813 0.736468 0.740979 Ca\n0.742201 0.260454 0.252719 Ca\n0.736468 0.265813 0.740979 Ca\n0.742014 0.742014 0.252758 Ca\n0.734293 0.734293 0.740924 Ca\n0.999326 0.999326 0.505487 Mn\n0.999257 0.502036 0.001672 Mn\n0.999275 0.501431 0.496300 Mn\n0.502036 0.999257 0.001672 Mn\n0.501431 0.999275 0.496300 Mn\n0.501050 0.501050 0.999389 Mn\n0.500739 0.500739 0.498092 Mn\n0.998674 0.998674 0.987088 Cr\n0.995731 0.995731 0.758375 O\n0.995887 0.497877 0.249972 O\n0.998119 0.503521 0.750339 O\n0.497877 0.995887 0.249972 O\n0.503521 0.998119 0.750339 O\n0.503069 0.503069 0.249628 O\n0.501173 0.501173 0.748897 O\n0.238704 0.996792 0.026613 O\n0.247720 0.995724 0.482271 O\n0.249491 0.503288 0.991322 O\n0.250165 0.502798 0.508963 O\n0.760528 0.998870 0.035315 O\n0.752811 0.999133 0.471690 O\n0.750596 0.501369 0.993360 O\n0.749668 0.501540 0.506900 O\n0.996792 0.238704 0.026613 O\n0.995724 0.247720 0.482271 O\n0.998870 0.760528 0.035315 O\n0.999133 0.752811 0.471690 O\n0.503288 0.249491 0.991322 O\n0.502798 0.250165 0.508963 O\n0.501369 0.750596 0.993360 O\n0.501540 0.749668 0.506900 O\n","nsites":39,"nelements":5,"elements":["Sr","Ca","Mn","Cr","O"],"chemical_system":"Ca-Cr-Mn-O-Sr","density":4.319284956204827,"density_atomic":0.08650376868667146,"volume":450.84740921824294,"volume_molar":6.961709127163028,"formula_full":"Sr1 Ca7 Mn7 Cr1 O23","formula_reduced":"SrCa7Mn7CrO23","formula_anonymous":"ABC7D7E23","energy":-299.39036128,"energy_per_atom":-7.67667593025641,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-269.91436128,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.9970425,"is_theoretical":true,"updated_at":"2021-11-28T01:36:29.479000Z","spacegroup":8}]}