{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=53","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_theoretical&page=51","results":[{"id":"mp-1186920","created_at":"2022-09-04T14:39:08.186783Z","structure_string":"Sb1 Au1 O3\n1.0\n4.002397 0.000000 0.000000\n0.000000 4.002397 0.000000\n0.000000 0.000000 4.002397\nSb Au O\n1 1 3\ndirect\n0.500000 0.500000 0.500000 Sb\n0.000000 0.000000 0.000000 Au\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Sb","Au","O"],"chemical_system":"Au-O-Sb","density":9.497927454465973,"density_atomic":0.07798471894167168,"volume":64.11512496108023,"volume_molar":7.722206147212292,"formula_full":"Sb1 Au1 O3","formula_reduced":"SbAuO3","formula_anonymous":"ABC3","energy":-26.73517865,"energy_per_atom":-5.34703573,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.67417865,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0855945,"is_theoretical":true,"updated_at":"2021-11-28T01:34:31.535000Z","spacegroup":221},{"id":"mp-1228596","created_at":"2022-09-04T14:39:09.236675Z","structure_string":"Al1 H12 C4 N1 F4\n1.0\n6.302127 0.000000 0.000000\n0.048777 6.341674 0.000000\n0.055312 0.001481 6.347304\nAl H C N F\n1 12 4 1 4\ndirect\n0.000104 0.010660 0.010602 Al\n0.532044 0.734518 0.734869 H\n0.734562 0.532587 0.733895 H\n0.734493 0.733985 0.532602 H\n0.466918 0.265353 0.733930 H\n0.263706 0.466695 0.735279 H\n0.265634 0.265900 0.533701 H\n0.467028 0.734272 0.265088 H\n0.265947 0.533553 0.266466 H\n0.264123 0.735748 0.466692 H\n0.534024 0.265636 0.266292 H\n0.735583 0.465834 0.264291 H\n0.735989 0.264801 0.465672 H\n0.635995 0.636332 0.636503 C\n0.362941 0.363785 0.636982 C\n0.363283 0.637240 0.363926 C\n0.637619 0.363154 0.363197 C\n0.500029 0.500169 0.500121 N\n0.173099 0.863672 0.863382 F\n0.867423 0.184797 0.854417 F\n0.142648 0.141291 0.195631 F\n0.816807 0.854118 0.130561 F\n","nsites":22,"nelements":5,"elements":["Al","H","C","N","F"],"chemical_system":"Al-C-F-H-N","density":1.159407672422558,"density_atomic":0.08672460251824637,"volume":253.67657344259746,"volume_molar":6.943981967208181,"formula_full":"Al1 H12 C4 N1 F4","formula_reduced":"AlH12C4NF4","formula_anonymous":"ABC4D4E12","energy":-119.53588387,"energy_per_atom":-5.433449266818182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-117.32688387,"band_gap":7.0013000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010111,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.766000Z","spacegroup":1},{"id":"mp-759429","created_at":"2022-09-04T14:39:08.186923Z","structure_string":"Li12 Mn8 F28\n1.0\n10.874483 0.000000 0.000000\n0.000000 7.598561 0.000000\n0.000000 5.065269 7.595600\nLi Mn F\n12 8 28\ndirect\n0.584507 0.748710 0.709625 Li\n0.206764 0.354076 0.028254 Li\n0.903770 0.110152 0.195215 Li\n0.084507 0.251290 0.790375 Li\n0.293236 0.354076 0.528254 Li\n0.403770 0.889848 0.304785 Li\n0.596230 0.110152 0.695215 Li\n0.706764 0.645924 0.471746 Li\n0.915493 0.748710 0.209625 Li\n0.096230 0.889848 0.804785 Li\n0.793236 0.645924 0.971746 Li\n0.415493 0.251290 0.290375 Li\n0.278724 0.707755 0.644897 Mn\n0.916404 0.768126 0.615531 Mn\n0.416404 0.231874 0.884469 Mn\n0.778724 0.292245 0.855103 Mn\n0.221276 0.707755 0.144897 Mn\n0.583596 0.768126 0.115531 Mn\n0.083596 0.231874 0.384469 Mn\n0.721276 0.292245 0.355103 Mn\n0.454617 0.561311 0.754688 F\n0.363985 0.198004 0.117102 F\n0.729961 0.617111 0.698698 F\n0.780843 0.338696 0.085033 F\n0.893752 0.128704 0.428459 F\n0.071350 0.208264 0.171427 F\n0.374069 0.971273 0.469827 F\n0.229961 0.382889 0.801302 F\n0.954617 0.438689 0.745312 F\n0.136015 0.198004 0.617102 F\n0.874069 0.028727 0.030173 F\n0.719157 0.338696 0.585033 F\n0.571350 0.791736 0.328573 F\n0.606248 0.128704 0.928459 F\n0.393752 0.871296 0.071541 F\n0.428650 0.208264 0.671427 F\n0.280843 0.661304 0.414967 F\n0.125931 0.971273 0.969827 F\n0.863984 0.801996 0.382898 F\n0.045383 0.561311 0.254688 F\n0.770039 0.617111 0.198698 F\n0.625931 0.028727 0.530173 F\n0.928650 0.791736 0.828573 F\n0.106248 0.871296 0.571541 F\n0.219157 0.661304 0.914967 F\n0.270039 0.382889 0.301302 F\n0.636015 0.801996 0.882898 F\n0.545383 0.438689 0.245312 F\n","nsites":48,"nelements":3,"elements":["Li","Mn","F"],"chemical_system":"F-Li-Mn","density":2.790597828702374,"density_atomic":0.07647846781528986,"volume":627.6276365254753,"volume_molar":7.874295775046936,"formula_full":"Li12 Mn8 F28","formula_reduced":"Li3Mn2F7","formula_anonymous":"A2B3C7","energy":-294.24661713,"energy_per_atom":-6.130137856875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-267.96661713,"band_gap":3.4366,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":39.9996075,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.689000Z","spacegroup":14},{"id":"mp-1110733","created_at":"2022-09-04T14:39:09.271518Z","structure_string":"Rb3 Ce1 Cl6\n1.0\n0.000000 5.867071 5.867071\n5.867071 0.000000 5.867071\n5.867071 5.867071 0.000000\nRb Ce Cl\n3 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Ce\n0.766037 0.233963 0.233963 Cl\n0.233963 0.233963 0.766037 Cl\n0.233963 0.766037 0.766037 Cl\n0.233963 0.766037 0.233963 Cl\n0.766037 0.233963 0.766037 Cl\n0.766037 0.766037 0.233963 Cl\n","nsites":10,"nelements":3,"elements":["Rb","Ce","Cl"],"chemical_system":"Ce-Cl-Rb","density":2.504618743542997,"density_atomic":0.024757453545962035,"volume":403.918762542968,"volume_molar":24.32455643638769,"formula_full":"Rb3 Ce1 Cl6","formula_reduced":"Rb3CeCl6","formula_anonymous":"AB3C6","energy":-44.04011181999999,"energy_per_atom":-4.404011182,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.35611182,"band_gap":4.1027000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0002731,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.873000Z","spacegroup":225},{"id":"mp-1411223","created_at":"2022-09-04T14:39:09.271443Z","structure_string":"Pt2 N4 Cl4\n1.0\n6.014034 0.000000 0.000000\n-0.800479 6.146351 0.000000\n-1.611604 -3.252398 6.361265\nPt N Cl\n2 4 4\ndirect\n0.000000 0.000000 0.000000 Pt\n0.000000 0.000000 0.500000 Pt\n0.730434 0.772244 0.484824 N\n0.269566 0.227756 0.515176 N\n0.995965 0.987518 0.756068 N\n0.004035 0.012482 0.243932 N\n0.319669 0.263484 0.968934 Cl\n0.680331 0.736516 0.031066 Cl\n0.302665 0.437558 0.302413 Cl\n0.697335 0.562442 0.697587 Cl\n","nsites":10,"nelements":3,"elements":["Pt","N","Cl"],"chemical_system":"Cl-N-Pt","density":4.152452957242187,"density_atomic":0.04252783508019377,"volume":235.140114260301,"volume_molar":14.16046866398016,"formula_full":"Pt2 N4 Cl4","formula_reduced":"Pt(NCl)2","formula_anonymous":"AB2C2","energy":-38.13394964,"energy_per_atom":-3.8133949639999996,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.67794964,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0761892,"is_theoretical":true,"updated_at":"2021-11-28T01:34:27.570000Z","spacegroup":2},{"id":"mp-1100732","created_at":"2022-09-04T14:39:07.740949Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n2.900659 0.000000 0.000000\n0.000000 5.162968 0.000000\n0.000000 1.837594 19.437885\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.117119 0.122206 Li\n0.500000 0.369808 0.372396 Li\n0.500000 0.630192 0.627604 Li\n0.500000 0.882881 0.877794 Li\n0.000000 0.612891 0.119264 Li\n0.000000 0.878936 0.372028 Li\n0.000000 0.121064 0.627972 Li\n0.000000 0.387109 0.880736 Li\n0.500000 0.500000 0.000000 Li\n0.000000 0.000000 0.000000 Mn\n0.000000 0.500000 0.500000 Mn\n0.000000 0.248392 0.248998 Co\n0.000000 0.751608 0.751002 Co\n0.500000 0.747313 0.249525 Co\n0.500000 0.000000 0.500000 Co\n0.500000 0.252687 0.750475 Co\n0.500000 0.829932 0.055418 O\n0.500000 0.067803 0.307214 O\n0.500000 0.326815 0.555860 O\n0.500000 0.569656 0.807060 O\n0.000000 0.281372 0.057971 O\n0.000000 0.564902 0.309038 O\n0.000000 0.832992 0.558323 O\n0.000000 0.070347 0.806827 O\n0.500000 0.430344 0.192940 O\n0.500000 0.673185 0.444140 O\n0.500000 0.932197 0.692786 O\n0.500000 0.170068 0.944582 O\n0.000000 0.929653 0.193173 O\n0.000000 0.167008 0.441677 O\n0.000000 0.435098 0.690962 O\n0.000000 0.718628 0.942029 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.124232656019035,"density_atomic":0.10992712260739144,"volume":291.10195228423396,"volume_molar":5.478302913020189,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-207.57953998,"energy_per_atom":-6.486860624375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.06153998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.9991956,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.335000Z","spacegroup":10},{"id":"mp-1217074","created_at":"2022-09-04T14:39:17.014892Z","structure_string":"Ti2 H1 C1\n1.0\n4.900404 -1.551344 0.000000\n4.900404 1.551344 0.000000\n4.409287 0.000000 2.641744\nTi H C\n2 1 1\ndirect\n0.243669 0.243669 0.243669 Ti\n0.756331 0.756331 0.756331 Ti\n0.000000 0.000000 0.000000 H\n0.500000 0.500000 0.500000 C\n","nsites":4,"nelements":3,"elements":["Ti","H","C"],"chemical_system":"C-H-Ti","density":4.496019481868735,"density_atomic":0.09958622499232225,"volume":40.166197687565585,"volume_molar":6.047162406712661,"formula_full":"Ti2 H1 C1","formula_reduced":"Ti2HC","formula_anonymous":"ABC2","energy":-31.30161019,"energy_per_atom":-7.8254025475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-31.12261019,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.006661,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.876000Z","spacegroup":166},{"id":"mp-1043434","created_at":"2022-09-04T14:39:09.107734Z","structure_string":"Ca4 Ta2 Nb4 O16\n1.0\n5.395887 0.000000 0.000000\n-0.228624 6.444777 0.000000\n-0.570562 -2.573219 9.613489\nCa Ta Nb O\n4 2 4 16\ndirect\n0.765336 0.451476 0.585566 Ca\n0.745921 0.869213 0.436998 Ca\n0.234664 0.548524 0.414434 Ca\n0.254079 0.130787 0.563002 Ca\n0.757132 0.647227 0.002573 Ta\n0.242868 0.352773 0.997427 Ta\n0.723871 0.241125 0.237709 Nb\n0.713282 0.998220 0.778527 Nb\n0.276129 0.758875 0.762291 Nb\n0.286718 0.001780 0.221473 Nb\n0.088730 0.225364 0.135405 O\n0.385202 0.097262 0.887687 O\n0.911270 0.774636 0.864595 O\n0.614798 0.902738 0.112313 O\n0.586424 0.446970 0.109868 O\n0.915585 0.328792 0.898147 O\n0.413576 0.553030 0.890132 O\n0.084415 0.671208 0.101853 O\n0.457358 0.262214 0.375902 O\n0.042634 0.895738 0.648190 O\n0.344869 0.855393 0.365114 O\n0.172347 0.474120 0.626530 O\n0.655131 0.144607 0.634886 O\n0.827653 0.525880 0.373470 O\n0.957366 0.104262 0.351810 O\n0.542642 0.737786 0.624098 O\n","nsites":26,"nelements":4,"elements":["Ca","Ta","Nb","O"],"chemical_system":"Ca-Nb-O-Ta","density":5.711215813217523,"density_atomic":0.07777169663920193,"volume":334.31185281477235,"volume_molar":7.74335782841139,"formula_full":"Ca4 Ta2 Nb4 O16","formula_reduced":"Ca2TaNb2O8","formula_anonymous":"AB2C2D8","energy":-230.37867978000003,"energy_per_atom":-8.860718453076924,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-219.38667978,"band_gap":0.1904000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014305,"is_theoretical":true,"updated_at":"2021-11-28T01:34:30.999000Z","spacegroup":2},{"id":"mp-1245386","created_at":"2022-09-04T14:39:09.109781Z","structure_string":"Sr28 Ti4 N24\n1.0\n11.775133 0.000000 0.000000\n0.000000 6.688158 0.000000\n0.000000 0.000000 13.922291\nSr Ti N\n28 4 24\ndirect\n0.037051 0.733878 0.979821 Sr\n0.462949 0.766122 0.479821 Sr\n0.537051 0.766122 0.020179 Sr\n0.962949 0.733878 0.520179 Sr\n0.962949 0.266122 0.020179 Sr\n0.537051 0.233878 0.520179 Sr\n0.462949 0.233878 0.979821 Sr\n0.037051 0.266122 0.479821 Sr\n0.230966 0.840031 0.627170 Sr\n0.269034 0.659969 0.127170 Sr\n0.730966 0.659969 0.372830 Sr\n0.769034 0.840031 0.872830 Sr\n0.769034 0.159969 0.372830 Sr\n0.730966 0.340031 0.872830 Sr\n0.269034 0.340031 0.627170 Sr\n0.230966 0.159969 0.127170 Sr\n0.291800 0.610249 0.879309 Sr\n0.208200 0.889751 0.379309 Sr\n0.791800 0.889751 0.120691 Sr\n0.708200 0.610249 0.620691 Sr\n0.708200 0.389751 0.120691 Sr\n0.791800 0.110249 0.620691 Sr\n0.208200 0.110249 0.879309 Sr\n0.291800 0.389751 0.379309 Sr\n0.000000 0.447042 0.750000 Sr\n0.500000 0.052958 0.250000 Sr\n0.000000 0.552958 0.250000 Sr\n0.500000 0.947042 0.750000 Sr\n0.000000 0.941780 0.750000 Ti\n0.500000 0.558220 0.250000 Ti\n0.000000 0.058220 0.250000 Ti\n0.500000 0.441780 0.750000 Ti\n0.124335 0.766476 0.794663 N\n0.375665 0.733524 0.294663 N\n0.624335 0.733524 0.205337 N\n0.875665 0.766476 0.705337 N\n0.875665 0.233524 0.205337 N\n0.624335 0.266476 0.705337 N\n0.375665 0.266476 0.794663 N\n0.124335 0.233524 0.294663 N\n0.164173 0.591196 0.502691 N\n0.335827 0.908804 0.002691 N\n0.664173 0.908804 0.497309 N\n0.835827 0.591196 0.997309 N\n0.835827 0.408804 0.497309 N\n0.664173 0.091196 0.997309 N\n0.335827 0.091196 0.502691 N\n0.164173 0.408804 0.002691 N\n0.441598 0.613821 0.648482 N\n0.058402 0.886179 0.148482 N\n0.941598 0.886179 0.351518 N\n0.558402 0.613821 0.851518 N\n0.558402 0.386179 0.351518 N\n0.941598 0.113821 0.851518 N\n0.058402 0.113821 0.648482 N\n0.441598 0.386179 0.148482 N\n","nsites":56,"nelements":3,"elements":["Sr","Ti","N"],"chemical_system":"N-Sr-Ti","density":4.514673932530411,"density_atomic":0.051074600056511536,"volume":1096.4354089515875,"volume_molar":11.790872083847542,"formula_full":"Sr28 Ti4 N24","formula_reduced":"Sr7TiN6","formula_anonymous":"AB6C7","energy":-331.65456479,"energy_per_atom":-5.922402942678572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-322.99056479,"band_gap":1.3865999999999996,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0256983,"is_theoretical":true,"updated_at":"2021-11-28T01:34:26.534000Z","spacegroup":60},{"id":"mp-1219569","created_at":"2022-09-04T14:39:09.113265Z","structure_string":"Sb4 Xe4 O8 F28\n1.0\n9.227145 0.000000 0.000000\n-0.400486 9.226153 0.000000\n-0.431169 -0.434728 9.224194\nSb Xe O F\n4 4 8 28\ndirect\n0.828249 0.828294 0.828236 Sb\n0.236960 0.772457 0.450832 Sb\n0.770312 0.450174 0.237177 Sb\n0.450386 0.237181 0.770555 Sb\n0.693400 0.926485 0.359563 Xe\n0.925457 0.359826 0.692933 Xe\n0.360203 0.692624 0.926174 Xe\n0.292963 0.310979 0.301047 Xe\n0.654715 0.101516 0.449372 O\n0.101188 0.449707 0.654982 O\n0.450033 0.654892 0.102102 O\n0.626745 0.932676 0.168718 O\n0.932692 0.169393 0.626870 O\n0.169405 0.626552 0.932954 O\n0.117516 0.249397 0.370071 O\n0.257077 0.365376 0.113810 O\n0.281491 0.569363 0.400053 F\n0.569828 0.399787 0.281222 F\n0.399932 0.281542 0.570156 F\n0.044342 0.710024 0.486714 F\n0.710564 0.487463 0.044030 F\n0.487157 0.044010 0.710366 F\n0.624767 0.770938 0.853412 F\n0.770822 0.853413 0.624941 F\n0.853644 0.624895 0.770985 F\n0.193958 0.800251 0.252043 F\n0.801557 0.251882 0.194335 F\n0.251770 0.194676 0.801437 F\n0.789004 0.024014 0.876014 F\n0.024192 0.875721 0.789093 F\n0.876304 0.788965 0.023974 F\n0.210757 0.968548 0.506603 F\n0.967402 0.505976 0.212075 F\n0.506720 0.211395 0.966932 F\n0.301509 0.729469 0.646497 F\n0.730111 0.647328 0.301470 F\n0.647466 0.301557 0.730321 F\n0.443334 0.816967 0.420147 F\n0.818625 0.420067 0.443730 F\n0.419854 0.444148 0.818134 F\n0.368210 0.111640 0.251809 F\n0.908953 0.965584 0.334101 F\n0.965687 0.334263 0.907943 F\n0.333981 0.907722 0.965307 F\n","nsites":44,"nelements":4,"elements":["Sb","Xe","O","F"],"chemical_system":"F-O-Sb-Xe","density":3.5359909791983433,"density_atomic":0.056032016258905165,"volume":785.2653346738541,"volume_molar":10.747678134896494,"formula_full":"Sb4 Xe4 O8 F28","formula_reduced":"SbXeO2F7","formula_anonymous":"ABC2D7","energy":-172.47920456000003,"energy_per_atom":-3.9199819218181826,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-154.04720456,"band_gap":1.9962,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003253,"is_theoretical":true,"updated_at":"2021-11-28T01:34:25.365000Z","spacegroup":1},{"id":"mp-1347745","created_at":"2022-09-04T14:39:09.114577Z","structure_string":"Li5 Fe3 Co2 O10\n1.0\n5.067870 0.000000 0.000000\n-1.028731 5.083299 0.000000\n-1.508612 -2.779454 7.259843\nLi Fe Co O\n5 3 2 10\ndirect\n0.800321 0.499570 0.413115 Li\n0.605791 0.513305 0.772445 Li\n0.000000 0.000000 0.500000 Li\n0.394209 0.486695 0.227555 Li\n0.199679 0.500430 0.586885 Li\n0.000000 0.500000 0.000000 Fe\n0.798913 0.000958 0.892561 Fe\n0.201087 0.999042 0.107439 Fe\n0.416535 0.008937 0.682678 Co\n0.583465 0.991063 0.317322 Co\n0.184646 0.248551 0.863720 O\n0.392679 0.765905 0.948773 O\n0.589146 0.768033 0.545819 O\n0.992274 0.238864 0.234959 O\n0.779271 0.233666 0.663826 O\n0.220729 0.766334 0.336174 O\n0.007726 0.761136 0.765041 O\n0.410854 0.231967 0.454181 O\n0.607321 0.234095 0.051227 O\n0.815354 0.751449 0.136280 O\n","nsites":20,"nelements":4,"elements":["Li","Fe","Co","O"],"chemical_system":"Co-Fe-Li-O","density":4.262680730921893,"density_atomic":0.10693789849003241,"volume":187.02443457745883,"volume_molar":5.631437352924341,"formula_full":"Li5 Fe3 Co2 O10","formula_reduced":"Li5Fe3(CoO5)2","formula_anonymous":"A2B3C5D10","energy":-110.49144275,"energy_per_atom":-5.5245721375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-93.57744275,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":21.2736812,"is_theoretical":true,"updated_at":"2021-11-28T01:34:41.979000Z","spacegroup":2},{"id":"mp-1245390","created_at":"2022-09-04T14:39:10.328560Z","structure_string":"Ba22 Si4 N20\n1.0\n16.973706 0.000000 0.000000\n0.000000 16.973706 0.000000\n0.000000 0.000000 4.142689\nBa Si N\n22 4 20\ndirect\n0.500000 0.500000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.982428 0.794892 0.500000 Ba\n0.017572 0.205108 0.500000 Ba\n0.517572 0.294892 0.000000 Ba\n0.482428 0.705108 0.000000 Ba\n0.794892 0.982428 0.500000 Ba\n0.205108 0.017572 0.500000 Ba\n0.294892 0.517572 0.000000 Ba\n0.705108 0.482428 0.000000 Ba\n0.670252 0.670252 0.500000 Ba\n0.329748 0.329748 0.500000 Ba\n0.829748 0.170252 0.000000 Ba\n0.170252 0.829748 0.000000 Ba\n0.379297 0.890955 0.500000 Ba\n0.620703 0.109045 0.500000 Ba\n0.120703 0.390955 0.000000 Ba\n0.879297 0.609045 0.000000 Ba\n0.890955 0.379297 0.500000 Ba\n0.109045 0.620703 0.500000 Ba\n0.390955 0.120703 0.000000 Ba\n0.609045 0.879297 0.000000 Ba\n0.314423 0.685577 0.500000 Si\n0.685577 0.314423 0.500000 Si\n0.185577 0.185577 0.000000 Si\n0.814423 0.814423 0.000000 Si\n0.092602 0.907398 0.500000 N\n0.907398 0.092602 0.500000 N\n0.407398 0.407398 0.000000 N\n0.592602 0.592602 0.000000 N\n0.473206 0.185376 0.500000 N\n0.526794 0.814624 0.500000 N\n0.026794 0.685376 0.000000 N\n0.973206 0.314624 0.000000 N\n0.185376 0.473206 0.500000 N\n0.814624 0.526794 0.500000 N\n0.685376 0.026794 0.000000 N\n0.314624 0.973206 0.000000 N\n0.247001 0.752999 0.500000 N\n0.752999 0.247001 0.500000 N\n0.252999 0.252999 0.000000 N\n0.747001 0.747001 0.000000 N\n0.382133 0.617867 0.500000 N\n0.617867 0.382133 0.500000 N\n0.117867 0.117867 0.000000 N\n0.882133 0.882133 0.000000 N\n","nsites":46,"nelements":3,"elements":["Ba","Si","N"],"chemical_system":"Ba-N-Si","density":4.749358474674936,"density_atomic":0.03854092639732213,"volume":1193.536437754027,"volume_molar":15.625313979008105,"formula_full":"Ba22 Si4 N20","formula_reduced":"Ba11(SiN5)2","formula_anonymous":"A2B10C11","energy":-254.67340545,"energy_per_atom":-5.536378379347826,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-247.45340545,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.5599975,"is_theoretical":true,"updated_at":"2021-11-28T01:34:34.405000Z","spacegroup":136}]}