{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12138","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=12136","results":[{"id":"mp-1277050","created_at":"2022-09-04T14:44:23.893366Z","structure_string":"Mg4 Co2 W2 O12\n1.0\n2.607912 -2.642757 -3.648130\n5.233567 5.544048 -0.284076\n2.587729 -2.959673 3.946820\nMg Co W O\n4 2 2 12\ndirect\n0.507912 0.286230 0.920177 Mg\n0.007200 0.786792 0.421948 Mg\n0.006997 0.288747 0.418337 Mg\n0.507405 0.788368 0.917869 Mg\n0.005130 0.499808 0.999879 Co\n0.505557 0.002290 0.490816 Co\n0.506247 0.491101 0.513746 W\n0.006726 0.990432 0.012890 W\n0.212752 0.402059 0.700925 O\n0.713144 0.900938 0.200423 O\n0.155946 0.044131 0.342383 O\n0.658158 0.543626 0.840426 O\n0.648628 0.250885 0.549159 O\n0.149562 0.751247 0.049521 O\n0.326472 0.043720 0.861286 O\n0.827484 0.542811 0.359804 O\n0.869232 0.225349 0.042956 O\n0.370238 0.725862 0.543406 O\n0.326751 0.406812 0.225074 O\n0.825491 0.906099 0.725776 O\n","nsites":20,"nelements":4,"elements":["Mg","Co","W","O"],"chemical_system":"Co-Mg-O-W","density":5.841184464729007,"density_atomic":0.09080611244864242,"volume":220.24949048789506,"volume_molar":6.631867170181925,"formula_full":"Mg4 Co2 W2 O12","formula_reduced":"Mg2CoWO6","formula_anonymous":"ABC2D6","energy":-152.37138747,"energy_per_atom":-7.6185693735,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-131.97538747,"band_gap":0.1234999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0948606,"is_theoretical":true,"updated_at":"2021-11-28T01:36:42.137000Z","spacegroup":1},{"id":"mp-1246730","created_at":"2022-09-04T14:44:23.430714Z","structure_string":"Co16 Ge40 N64\n1.0\n11.204845 0.000000 0.000000\n0.000000 10.421417 0.000000\n0.000000 0.000000 14.079472\nCo Ge N\n16 40 64\ndirect\n0.050913 0.135402 0.013469 Co\n0.550913 0.364598 0.986531 Co\n0.949087 0.635402 0.486531 Co\n0.449087 0.864598 0.513469 Co\n0.949087 0.864598 0.986531 Co\n0.449087 0.635402 0.013469 Co\n0.050913 0.364598 0.513469 Co\n0.550913 0.135402 0.486531 Co\n0.314714 0.120464 0.029795 Co\n0.814714 0.379536 0.970205 Co\n0.685286 0.620464 0.470205 Co\n0.185286 0.879536 0.529795 Co\n0.685286 0.879536 0.970205 Co\n0.185286 0.620464 0.029795 Co\n0.314714 0.379536 0.529795 Co\n0.814714 0.120464 0.470205 Co\n0.392827 0.255010 0.834095 Ge\n0.892827 0.244990 0.165905 Ge\n0.607173 0.755010 0.665905 Ge\n0.107173 0.744990 0.334095 Ge\n0.607173 0.744990 0.165905 Ge\n0.107173 0.755010 0.834095 Ge\n0.392827 0.244990 0.334095 Ge\n0.892827 0.255010 0.665905 Ge\n0.155137 0.253314 0.714556 Ge\n0.655137 0.246686 0.285444 Ge\n0.844863 0.753314 0.785444 Ge\n0.344863 0.746686 0.214556 Ge\n0.844863 0.746686 0.285444 Ge\n0.344863 0.753314 0.714556 Ge\n0.155137 0.246686 0.214556 Ge\n0.655137 0.253314 0.785444 Ge\n0.257522 0.999192 0.830513 Ge\n0.757522 0.500808 0.169487 Ge\n0.742478 0.499192 0.669487 Ge\n0.242478 0.000808 0.330513 Ge\n0.742478 0.000808 0.169487 Ge\n0.242478 0.499192 0.830513 Ge\n0.257522 0.500808 0.330513 Ge\n0.757522 0.999192 0.669487 Ge\n0.982779 0.022047 0.795800 Ge\n0.482779 0.477953 0.204200 Ge\n0.017221 0.522047 0.704200 Ge\n0.517221 0.977953 0.295800 Ge\n0.017221 0.977953 0.204200 Ge\n0.517221 0.522047 0.795800 Ge\n0.982779 0.477953 0.295800 Ge\n0.482779 0.022047 0.704200 Ge\n0.798158 0.132974 0.969576 Ge\n0.298158 0.367026 0.030424 Ge\n0.201842 0.632974 0.530424 Ge\n0.701842 0.867026 0.469576 Ge\n0.201842 0.867026 0.030424 Ge\n0.701842 0.632974 0.969576 Ge\n0.798158 0.367026 0.469576 Ge\n0.298158 0.132974 0.530424 Ge\n0.910167 0.244952 0.033882 N\n0.410167 0.255048 0.966118 N\n0.089833 0.744952 0.466118 N\n0.589833 0.755048 0.533882 N\n0.089833 0.755048 0.966118 N\n0.589833 0.744952 0.033882 N\n0.910167 0.255048 0.533882 N\n0.410167 0.244952 0.466118 N\n0.937707 0.045845 0.923571 N\n0.437707 0.454155 0.076429 N\n0.062293 0.545845 0.576429 N\n0.562293 0.954155 0.423571 N\n0.062293 0.954155 0.076429 N\n0.562293 0.545845 0.923571 N\n0.937707 0.454155 0.423571 N\n0.437707 0.045845 0.576429 N\n0.698710 0.263077 0.913279 N\n0.198710 0.236923 0.086721 N\n0.301290 0.763077 0.586721 N\n0.801290 0.736923 0.413279 N\n0.301290 0.736923 0.086721 N\n0.801290 0.763077 0.913279 N\n0.698710 0.236923 0.413279 N\n0.198710 0.263077 0.586721 N\n0.290569 0.977017 0.957318 N\n0.790569 0.522983 0.042682 N\n0.709431 0.477017 0.542682 N\n0.209431 0.022983 0.457318 N\n0.709431 0.022983 0.042682 N\n0.209431 0.477017 0.957318 N\n0.290569 0.522983 0.457318 N\n0.790569 0.977017 0.542682 N\n0.012975 0.165819 0.722914 N\n0.512975 0.334181 0.277086 N\n0.987025 0.665819 0.777086 N\n0.487025 0.834181 0.222914 N\n0.987025 0.834181 0.277086 N\n0.487025 0.665819 0.722914 N\n0.012975 0.334181 0.222914 N\n0.512975 0.165819 0.777086 N\n0.370930 0.918228 0.759044 N\n0.870930 0.581772 0.240956 N\n0.629070 0.418228 0.740956 N\n0.129070 0.081772 0.259044 N\n0.629070 0.081772 0.240956 N\n0.129070 0.418228 0.759044 N\n0.370930 0.581772 0.259044 N\n0.870930 0.918228 0.740956 N\n0.256346 0.171327 0.797529 N\n0.756346 0.328673 0.202471 N\n0.743654 0.671327 0.702471 N\n0.243654 0.828673 0.297529 N\n0.743654 0.828673 0.202471 N\n0.243654 0.671327 0.797529 N\n0.256346 0.328673 0.297529 N\n0.756346 0.171327 0.702471 N\n0.118794 0.922976 0.791434 N\n0.618794 0.577024 0.208566 N\n0.881206 0.422976 0.708566 N\n0.381206 0.077024 0.291434 N\n0.881206 0.077024 0.208566 N\n0.381206 0.422976 0.791434 N\n0.118794 0.577024 0.291434 N\n0.618794 0.922976 0.708566 N\n","nsites":120,"nelements":3,"elements":["Co","Ge","N"],"chemical_system":"Co-Ge-N","density":4.792505833508298,"density_atomic":0.07298981290231484,"volume":1644.065044537116,"volume_molar":8.250659263998484,"formula_full":"Co16 Ge40 N64","formula_reduced":"Co2Ge5N8","formula_anonymous":"A2B5C8","energy":-823.44992699,"energy_per_atom":-6.862082724916666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-800.34592699,"band_gap":0.0019,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":32.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:33.215000Z","spacegroup":61},{"id":"mp-778107","created_at":"2022-09-04T14:44:19.605227Z","structure_string":"Li2 V8 O2 F22\n1.0\n5.488264 0.000000 0.000000\n0.575839 9.258176 0.000000\n0.417303 3.339445 8.654562\nLi V O F\n2 8 2 22\ndirect\n0.449787 0.866426 0.872735 Li\n0.036151 0.884608 0.391222 Li\n0.494638 0.498443 0.000854 V\n0.501965 0.249960 0.753489 V\n0.985498 0.755384 0.739007 V\n0.523076 0.995128 0.501862 V\n0.993756 0.499358 0.501255 V\n0.001844 0.252076 0.252488 V\n0.490594 0.755724 0.237915 V\n0.018780 0.993914 0.004542 V\n0.810524 0.875588 0.565938 O\n0.305822 0.874568 0.067915 O\n0.017485 0.924514 0.819890 F\n0.200304 0.631288 0.923379 F\n0.675098 0.691764 0.877305 F\n0.996174 0.568031 0.678849 F\n0.201736 0.181499 0.874562 F\n0.305422 0.825361 0.618896 F\n0.502466 0.431383 0.824258 F\n0.703001 0.123185 0.926437 F\n0.299002 0.374782 0.575599 F\n0.498491 0.058181 0.694817 F\n0.184032 0.689686 0.378674 F\n0.490386 0.927457 0.319819 F\n0.795162 0.319002 0.624847 F\n0.697540 0.626341 0.423722 F\n0.198456 0.118870 0.427153 F\n0.497117 0.567410 0.176476 F\n0.699561 0.182849 0.374450 F\n0.804013 0.822311 0.122751 F\n0.297550 0.318082 0.126189 F\n0.005702 0.431226 0.323742 F\n0.801599 0.375223 0.073822 F\n0.996857 0.060452 0.195834 F\n","nsites":34,"nelements":4,"elements":["Li","V","O","F"],"chemical_system":"F-Li-O-V","density":3.2904099074717696,"density_atomic":0.07731671561355687,"volume":439.74966771659365,"volume_molar":7.788924700448691,"formula_full":"Li2 V8 O2 F22","formula_reduced":"LiV4OF11","formula_anonymous":"ABC4D11","energy":-234.65923779,"energy_per_atom":-6.901742287941176,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-209.52123779,"band_gap":1.1081,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:22.139000Z","spacegroup":1},{"id":"mp-774412","created_at":"2022-09-04T14:44:23.441759Z","structure_string":"Li4 Cr4 P12 O36\n1.0\n7.909315 0.000000 0.000000\n0.000000 8.802865 0.000000\n0.000000 0.000000 12.764703\nLi Cr P O\n4 4 12 36\ndirect\n0.009944 0.373466 0.988627 Li\n0.490056 0.626534 0.488627 Li\n0.509944 0.126534 0.011373 Li\n0.990056 0.873466 0.511373 Li\n0.137431 0.207826 0.628120 Cr\n0.362569 0.792174 0.128120 Cr\n0.637431 0.292174 0.371880 Cr\n0.862569 0.707826 0.871880 Cr\n0.208256 0.003415 0.339126 P\n0.158492 0.480504 0.189241 P\n0.247161 0.671149 0.892732 P\n0.252839 0.328851 0.392732 P\n0.341508 0.519496 0.689241 P\n0.291744 0.996585 0.839126 P\n0.708256 0.496585 0.660874 P\n0.658492 0.019496 0.810759 P\n0.747161 0.828851 0.107268 P\n0.752839 0.171149 0.607268 P\n0.841508 0.980504 0.310759 P\n0.791744 0.503415 0.160874 P\n0.978378 0.568468 0.188704 O\n0.084064 0.581503 0.906550 O\n0.139726 0.396155 0.301422 O\n0.209718 0.398898 0.702752 O\n0.188897 0.835184 0.848346 O\n0.280881 0.929034 0.244090 O\n0.204912 0.922578 0.441880 O\n0.170160 0.367881 0.102440 O\n0.136834 0.312095 0.484348 O\n0.363166 0.687905 0.984348 O\n0.329840 0.632119 0.602440 O\n0.295088 0.077422 0.941880 O\n0.219119 0.070966 0.744090 O\n0.311103 0.164816 0.348346 O\n0.290282 0.601102 0.202752 O\n0.360274 0.603845 0.801422 O\n0.415936 0.418497 0.406550 O\n0.521622 0.431532 0.688704 O\n0.478378 0.931532 0.811296 O\n0.584064 0.918497 0.093450 O\n0.639726 0.103845 0.698578 O\n0.709718 0.101102 0.297248 O\n0.688897 0.664816 0.151654 O\n0.780881 0.570966 0.755910 O\n0.704912 0.577422 0.558120 O\n0.670160 0.132119 0.897560 O\n0.636834 0.187905 0.515652 O\n0.863166 0.812095 0.015652 O\n0.829840 0.867881 0.397560 O\n0.795088 0.422578 0.058120 O\n0.719119 0.429034 0.255910 O\n0.811103 0.335184 0.651654 O\n0.790282 0.898898 0.797248 O\n0.860274 0.896155 0.198578 O\n0.915936 0.081503 0.593450 O\n0.021622 0.068468 0.311296 O\n","nsites":56,"nelements":4,"elements":["Li","Cr","P","O"],"chemical_system":"Cr-Li-O-P","density":2.211115440850548,"density_atomic":0.06301071369419366,"volume":888.7377513573588,"volume_molar":9.557328281071243,"formula_full":"Li4 Cr4 P12 O36","formula_reduced":"LiCr(PO3)3","formula_anonymous":"ABC3D9","energy":-431.62794116,"energy_per_atom":-7.707641806428571,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-398.89994116,"band_gap":2.9732000000000003,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9992644,"is_theoretical":true,"updated_at":"2021-11-28T01:36:36.428000Z","spacegroup":19},{"id":"mp-570653","created_at":"2022-09-04T14:44:23.451220Z","structure_string":"La1 Fe5 H12\n1.0\n2.878552 -4.985798 0.000000\n2.878552 4.985798 0.000000\n0.000000 0.000000 4.272650\nLa Fe H\n1 5 12\ndirect\n0.000000 0.000000 0.000000 La\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.666667 0.333333 0.000000 Fe\n0.500000 0.500000 0.500000 Fe\n0.333333 0.666667 0.000000 Fe\n0.787487 0.574975 0.737933 H\n0.212513 0.425025 0.262067 H\n0.212513 0.787487 0.262067 H\n0.787487 0.212513 0.262067 H\n0.574975 0.787487 0.262067 H\n0.425025 0.212513 0.262067 H\n0.425025 0.212513 0.737933 H\n0.212513 0.425025 0.737933 H\n0.787487 0.212513 0.737933 H\n0.574975 0.787487 0.737933 H\n0.787487 0.574975 0.262067 H\n0.212513 0.787487 0.737933 H\n","nsites":18,"nelements":3,"elements":["La","Fe","H"],"chemical_system":"Fe-H-La","density":5.825181015035227,"density_atomic":0.14676970884904147,"volume":122.64110994805965,"volume_molar":4.103122372610287,"formula_full":"La1 Fe5 H12","formula_reduced":"LaFe5H12","formula_anonymous":"AB5C12","energy":-91.21879102,"energy_per_atom":-5.067710612222222,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-89.07079102,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.914276,"is_theoretical":true,"updated_at":"2021-11-28T01:36:40.488000Z","spacegroup":191},{"id":"mp-862321","created_at":"2022-09-04T14:44:21.137110Z","structure_string":"Li1 As1 Pd2\n1.0\n0.000000 3.080347 3.080347\n3.080347 0.000000 3.080347\n3.080347 3.080347 0.000000\nLi As Pd\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Li\n0.500000 0.500000 0.500000 As\n0.250000 0.250000 0.250000 Pd\n0.750000 0.750000 0.750000 Pd\n","nsites":4,"nelements":3,"elements":["Li","As","Pd"],"chemical_system":"As-Li-Pd","density":8.371516587288909,"density_atomic":0.06842756226887824,"volume":58.4559769100419,"volume_molar":8.800753030389554,"formula_full":"Li1 As1 Pd2","formula_reduced":"LiAsPd2","formula_anonymous":"ABC2","energy":-18.99542472,"energy_per_atom":-4.74885618,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-18.99542472,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000671,"is_theoretical":true,"updated_at":"2021-11-28T01:36:37.906000Z","spacegroup":225},{"id":"mp-867216","created_at":"2022-09-04T14:44:23.464977Z","structure_string":"Ta1 Fe1 Ru2\n1.0\n0.000000 3.094198 3.094198\n3.094198 0.000000 3.094198\n3.094198 3.094198 0.000000\nTa Fe Ru\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Ru\n0.250000 0.250000 0.250000 Ru\n","nsites":4,"nelements":3,"elements":["Ta","Fe","Ru"],"chemical_system":"Fe-Ru-Ta","density":12.301920417058305,"density_atomic":0.06751273351446795,"volume":59.248082424966576,"volume_molar":8.920007303080771,"formula_full":"Ta1 Fe1 Ru2","formula_reduced":"TaFeRu2","formula_anonymous":"ABC2","energy":-39.66020534,"energy_per_atom":-9.915051335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.66020534,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.6639646,"is_theoretical":true,"updated_at":"2021-11-28T01:36:38.848000Z","spacegroup":225},{"id":"mp-1212869","created_at":"2022-09-04T14:44:23.465455Z","structure_string":"Fe1 Cu2 C12\n1.0\n0.000000 5.013640 5.013640\n5.013640 0.000000 5.013640\n5.013640 5.013640 0.000000\nFe Cu C\n1 2 12\ndirect\n0.000000 0.000000 0.000000 Fe\n0.250000 0.250000 0.250000 Cu\n0.500000 0.500000 0.500000 Cu\n0.811712 0.188288 0.188288 C\n0.188288 0.811712 0.811712 C\n0.188288 0.811712 0.188288 C\n0.811712 0.188288 0.811712 C\n0.188288 0.188288 0.811712 C\n0.811712 0.811712 0.188288 C\n0.687201 0.312799 0.312799 C\n0.312799 0.687201 0.687201 C\n0.312799 0.687201 0.312799 C\n0.687201 0.312799 0.687201 C\n0.312799 0.312799 0.687201 C\n0.687201 0.687201 0.312799 C\n","nsites":15,"nelements":3,"elements":["Fe","Cu","C"],"chemical_system":"C-Cu-Fe","density":2.154736978402134,"density_atomic":0.05951162698285573,"volume":252.05158656343306,"volume_molar":10.119267553775458,"formula_full":"Fe1 Cu2 C12","formula_reduced":"Fe(CuC6)2","formula_anonymous":"AB2C12","energy":-97.51326349,"energy_per_atom":-6.5008842326666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-97.51326349,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0001736,"is_theoretical":true,"updated_at":"2021-11-28T01:36:20.570000Z","spacegroup":216},{"id":"mp-1099302","created_at":"2022-09-04T14:44:19.646888Z","structure_string":"Mg6 V1 W1\n1.0\n2.903653 -5.425853 0.000000\n2.903653 5.425853 0.000000\n0.000000 0.000000 4.913153\nMg V W\n6 1 1\ndirect\n0.327439 0.171243 0.500000 Mg\n0.828757 0.672561 0.500000 Mg\n0.169877 0.342954 0.000000 Mg\n0.657046 0.830123 0.000000 Mg\n0.679561 0.320439 0.000000 Mg\n0.180904 0.819096 0.000000 Mg\n0.830276 0.169724 0.500000 V\n0.326145 0.673855 0.500000 W\n","nsites":8,"nelements":3,"elements":["Mg","V","W"],"chemical_system":"Mg-V-W","density":4.082516803097688,"density_atomic":0.05167577091457448,"volume":154.81143016182278,"volume_molar":11.653702796142579,"formula_full":"Mg6 V1 W1","formula_reduced":"Mg6VW","formula_anonymous":"ABC6","energy":-28.53126726,"energy_per_atom":-3.5664084075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.53126726,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0608474,"is_theoretical":true,"updated_at":"2021-11-28T01:36:41.804000Z","spacegroup":38},{"id":"mp-1217116","created_at":"2022-09-04T14:44:23.900907Z","structure_string":"Ti3 Se1\n1.0\n1.598723 -2.769069 0.000000\n1.598723 2.769069 0.000000\n0.000000 0.000000 7.942745\nTi Se\n3 1\ndirect\n0.666667 0.333333 0.227098 Ti\n0.666667 0.333333 0.772902 Ti\n0.000000 0.000000 0.500000 Ti\n0.333333 0.666667 0.000000 Se\n","nsites":4,"nelements":2,"elements":["Ti","Se"],"chemical_system":"Se-Ti","density":5.255215687608301,"density_atomic":0.05687905537066086,"volume":70.32465595522645,"volume_molar":10.587624426523647,"formula_full":"Ti3 Se1","formula_reduced":"Ti3Se","formula_anonymous":"AB3","energy":-29.495890560000003,"energy_per_atom":-7.373972640000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.02389056,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000101,"is_theoretical":true,"updated_at":"2021-11-28T01:36:22.270000Z","spacegroup":187},{"id":"mp-755170","created_at":"2022-09-04T14:44:19.649354Z","structure_string":"Fe8 O2 F14\n1.0\n4.815137 5.813577 0.000000\n-4.815137 5.813577 0.000000\n0.000000 2.174553 5.375525\nFe O F\n8 2 14\ndirect\n0.752835 0.492015 0.518368 Fe\n0.999312 0.748884 0.000627 Fe\n0.748884 0.999312 0.500627 Fe\n0.252442 0.522012 0.489553 Fe\n0.492015 0.752835 0.018368 Fe\n0.995311 0.248870 0.986737 Fe\n0.248870 0.995311 0.486737 Fe\n0.522012 0.252442 0.989553 Fe\n0.759864 0.316553 0.864201 O\n0.316553 0.759864 0.364201 O\n0.834510 0.272410 0.344497 F\n0.726693 0.668574 0.159964 F\n0.970227 0.929610 0.655487 F\n0.467111 0.411466 0.657271 F\n0.668574 0.726693 0.659964 F\n0.929610 0.970227 0.155487 F\n0.411466 0.467111 0.157271 F\n0.084741 0.527915 0.834014 F\n0.569199 0.027290 0.850598 F\n0.027290 0.569199 0.350598 F\n0.527915 0.084741 0.334014 F\n0.272410 0.834510 0.844497 F\n0.241540 0.180616 0.138681 F\n0.180616 0.241540 0.638681 F\n","nsites":24,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.109119258042058,"density_atomic":0.07974588514760741,"volume":300.9559672649776,"volume_molar":7.551663322631862,"formula_full":"Fe8 O2 F14","formula_reduced":"Fe4OF7","formula_anonymous":"AB4C7","energy":-162.37637982,"energy_per_atom":-6.765682492500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.48637982,"band_gap":1.1946,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":34.0001423,"is_theoretical":true,"updated_at":"2021-11-28T01:36:36.170000Z","spacegroup":9},{"id":"mp-675095","created_at":"2022-09-04T14:44:23.902764Z","structure_string":"Nb6 Ag6 O12\n1.0\n3.766858 -3.917719 0.000000\n3.766858 3.917719 0.000000\n0.000000 0.000000 12.004278\nNb Ag O\n6 6 12\ndirect\n0.000000 0.500000 0.000000 Nb\n0.000000 0.500000 0.667068 Nb\n0.500000 0.000000 0.667068 Nb\n0.000000 0.500000 0.332932 Nb\n0.500000 0.000000 0.332932 Nb\n0.500000 0.000000 0.000000 Nb\n0.500000 0.500000 0.885189 Ag\n0.000000 0.000000 0.779192 Ag\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.500000 Ag\n0.500000 0.500000 0.114811 Ag\n0.000000 0.000000 0.220808 Ag\n0.000000 0.500000 0.835004 O\n0.500000 0.000000 0.835004 O\n0.692695 0.692695 0.670743 O\n0.307305 0.307305 0.670743 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.692695 0.692695 0.329257 O\n0.307305 0.307305 0.329257 O\n0.000000 0.500000 0.164996 O\n0.500000 0.000000 0.164996 O\n0.829786 0.170214 0.000000 O\n0.170214 0.829786 0.000000 O\n","nsites":24,"nelements":3,"elements":["Nb","Ag","O"],"chemical_system":"Ag-Nb-O","density":6.545684806134676,"density_atomic":0.06773804682779226,"volume":354.30605285998644,"volume_molar":8.890337176845161,"formula_full":"Nb6 Ag6 O12","formula_reduced":"NbAgO2","formula_anonymous":"ABC2","energy":-174.53827537,"energy_per_atom":-7.272428140416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.29427537,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0409583,"is_theoretical":true,"updated_at":"2021-11-28T01:36:37.508000Z","spacegroup":65}]}