{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=39","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_gap_direct&page=37","results":[{"id":"mp-1246748","created_at":"2022-09-04T14:43:22.260399Z","structure_string":"Ca6 Ga6 N10\n1.0\n5.910032 0.021148 -0.068379\n-0.645162 6.853028 0.020950\n-2.161044 -2.783619 7.708311\nCa Ga N\n6 6 10\ndirect\n0.818339 0.411698 0.607312 Ca\n0.181661 0.588302 0.392688 Ca\n0.659184 0.865303 0.878453 Ca\n0.340816 0.134697 0.121547 Ca\n0.655271 0.637446 0.196932 Ca\n0.344729 0.362554 0.803068 Ca\n0.905921 0.311383 0.968863 Ga\n0.094079 0.688617 0.031137 Ga\n0.712007 0.944061 0.563128 Ga\n0.287993 0.055939 0.436872 Ga\n0.134991 0.867180 0.715854 Ga\n0.865009 0.132820 0.284146 Ga\n0.970109 0.105250 0.779166 N\n0.029892 0.894750 0.220834 N\n0.849550 0.694839 0.509246 N\n0.150450 0.305161 0.490754 N\n0.756477 0.529552 0.889845 N\n0.243523 0.470448 0.110155 N\n0.395952 0.931611 0.617627 N\n0.604048 0.068389 0.382373 N\n0.284543 0.771412 0.902999 N\n0.715457 0.228588 0.097001 N\n","nsites":22,"nelements":3,"elements":["Ca","Ga","N"],"chemical_system":"Ca-Ga-N","density":4.258448988041111,"density_atomic":0.07062318330332364,"volume":311.51243785643186,"volume_molar":8.527144314828115,"formula_full":"Ca6 Ga6 N10","formula_reduced":"Ca3Ga3N5","formula_anonymous":"A3B3C5","energy":-131.67302934000003,"energy_per_atom":-5.985137697272728,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-128.06302934,"band_gap":1.7016999999999998,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001158,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.981000Z","spacegroup":2},{"id":"mp-1519455","created_at":"2022-09-04T14:43:43.675040Z","structure_string":"Ba4 Sr4 Pr4 Sb4 O24\n1.0\n8.605540 0.000000 0.000000\n0.000000 8.610120 0.000000\n0.000000 0.000000 8.619196\nBa Sr Pr Sb O\n4 4 4 4 24\ndirect\n-0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 0.000000 Ba\n-0.000000 0.000000 0.500000 Ba\n-0.000000 0.500000 0.500000 Sr\n0.500000 0.000000 0.500000 Sr\n0.500000 0.500000 0.000000 Sr\n-0.000000 0.500000 0.000000 Sr\n0.748970 0.747847 0.749492 Pr\n0.251030 0.252153 0.749492 Pr\n0.251030 0.747847 0.250508 Pr\n0.748970 0.252153 0.250508 Pr\n0.249566 0.253833 0.250804 Sb\n0.750434 0.746167 0.250804 Sb\n0.750434 0.253833 0.749196 Sb\n0.249566 0.746167 0.749196 Sb\n0.018601 0.225502 0.277957 O\n0.981399 0.774498 0.277957 O\n0.981399 0.225502 0.722043 O\n0.018601 0.774498 0.722043 O\n0.273782 0.021034 0.221459 O\n0.273782 0.978966 0.778541 O\n0.726218 0.978966 0.221459 O\n0.726218 0.021034 0.778541 O\n0.216549 0.285344 0.019758 O\n0.783451 0.285344 0.980242 O\n0.216549 0.714656 0.980242 O\n0.783451 0.714656 0.019758 O\n0.479282 0.288205 0.215156 O\n0.520718 0.711795 0.215156 O\n0.520718 0.288205 0.784844 O\n0.479282 0.711795 0.784844 O\n0.217847 0.481632 0.290590 O\n0.217847 0.518368 0.709410 O\n0.782153 0.518368 0.290590 O\n0.782153 0.481632 0.709410 O\n0.289519 0.219210 0.480095 O\n0.710481 0.219210 0.519905 O\n0.289519 0.780790 0.519905 O\n0.710481 0.780790 0.480095 O\n","nsites":40,"nelements":5,"elements":["Ba","Sr","Pr","Sb","O"],"chemical_system":"Ba-O-Pr-Sb-Sr","density":6.069857653440097,"density_atomic":0.06263338775852803,"volume":638.637018233996,"volume_molar":9.614905045879526,"formula_full":"Ba4 Sr4 Pr4 Sb4 O24","formula_reduced":"BaSrPrSbO6","formula_anonymous":"ABCDE6","energy":-288.21178475,"energy_per_atom":-7.20529461875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.72378475,"band_gap":3.5434,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.792000Z","spacegroup":16},{"id":"mp-1033562","created_at":"2022-09-04T14:43:20.976742Z","structure_string":"Na1 Hf1 Mg6 O7\n1.0\n8.814005 0.000000 0.000000\n0.000000 4.352384 0.000000\n0.000000 0.000000 4.352384\nNa Hf Mg O\n1 1 6 7\ndirect\n0.001397 0.000000 0.000000 Na\n0.000809 0.500000 0.500000 Hf\n0.502269 0.000000 0.000000 Mg\n0.500746 0.500000 0.500000 Mg\n0.259827 -0.000000 0.500000 Mg\n0.743486 0.000000 0.500000 Mg\n0.259827 0.500000 -0.000000 Mg\n0.743486 0.500000 0.000000 Mg\n0.734801 0.000000 0.000000 O\n0.256061 0.500000 0.500000 O\n0.747165 0.500000 0.500000 O\n0.997890 0.000000 0.500000 O\n0.502172 -0.000000 0.500000 O\n0.997890 0.500000 0.000000 O\n0.502172 0.500000 0.000000 O\n","nsites":15,"nelements":4,"elements":["Na","Hf","Mg","O"],"chemical_system":"Hf-Mg-Na-O","density":4.567968560598349,"density_atomic":0.08983872015249109,"volume":166.96586922141358,"volume_molar":6.7032797771140284,"formula_full":"Na1 Hf1 Mg6 O7","formula_reduced":"NaHfMg6O7","formula_anonymous":"ABC6D7","energy":-94.44080387,"energy_per_atom":-6.296053591333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-89.63180387,"band_gap":2.599800000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":0.8485116,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.791000Z","spacegroup":99},{"id":"mp-1178563","created_at":"2022-09-04T14:43:22.286591Z","structure_string":"Ag2 As2 O6\n1.0\n5.945198 -2.502334 0.000000\n5.945198 2.502334 0.000000\n4.891965 0.000000 4.204252\nAg As O\n2 2 6\ndirect\n0.143864 0.143864 0.143864 Ag\n0.856136 0.856136 0.856136 Ag\n0.335653 0.335653 0.335653 As\n0.664347 0.664347 0.664347 As\n0.677815 0.057491 0.448941 O\n0.942509 0.551059 0.322185 O\n0.551059 0.322185 0.942509 O\n0.448941 0.677815 0.057491 O\n0.057491 0.448941 0.677815 O\n0.322185 0.942509 0.551059 O\n","nsites":10,"nelements":3,"elements":["Ag","As","O"],"chemical_system":"Ag-As-O","density":6.12719894497049,"density_atomic":0.07994101626576607,"volume":125.09223008567629,"volume_molar":7.533230175582495,"formula_full":"Ag2 As2 O6","formula_reduced":"AgAsO3","formula_anonymous":"ABC3","energy":-57.41099904000001,"energy_per_atom":-5.741099904,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-53.28899904,"band_gap":0.2921,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0011535,"is_theoretical":true,"updated_at":"2021-11-28T01:36:10.851000Z","spacegroup":148},{"id":"mp-1211386","created_at":"2022-09-04T14:43:44.083193Z","structure_string":"Li12 Pr12 Te8 O48\n1.0\n-6.385928 6.385928 6.385928\n6.385928 -6.385928 6.385928\n6.385928 6.385928 -6.385928\nLi Pr Te O\n12 12 8 48\ndirect\n0.250000 0.625000 0.375000 Li\n0.750000 0.375000 0.625000 Li\n0.750000 0.875000 0.125000 Li\n0.375000 0.250000 0.625000 Li\n0.625000 0.750000 0.375000 Li\n0.250000 0.125000 0.875000 Li\n0.125000 0.750000 0.875000 Li\n0.875000 0.250000 0.125000 Li\n0.625000 0.375000 0.250000 Li\n0.375000 0.625000 0.750000 Li\n0.875000 0.125000 0.750000 Li\n0.125000 0.875000 0.250000 Li\n0.250000 0.375000 0.125000 Pr\n0.750000 0.625000 0.875000 Pr\n0.750000 0.125000 0.375000 Pr\n0.125000 0.250000 0.375000 Pr\n0.375000 0.750000 0.125000 Pr\n0.250000 0.875000 0.625000 Pr\n0.875000 0.750000 0.625000 Pr\n0.625000 0.250000 0.875000 Pr\n0.375000 0.125000 0.250000 Pr\n0.625000 0.875000 0.750000 Pr\n0.125000 0.375000 0.750000 Pr\n0.875000 0.625000 0.250000 Pr\n0.000000 0.000000 0.000000 Te\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.500000 0.000000 0.000000 Te\n0.500000 0.500000 0.000000 Te\n0.500000 0.500000 0.500000 Te\n0.000000 0.000000 0.500000 Te\n0.000000 0.500000 0.000000 Te\n0.477697 0.384544 0.307774 O\n0.522303 0.615456 0.692226 O\n0.576770 0.169923 0.192226 O\n0.923230 0.115456 0.593153 O\n0.307774 0.477697 0.384544 O\n0.330077 0.923230 0.307774 O\n0.423230 0.830077 0.807774 O\n0.076770 0.884544 0.406847 O\n0.692226 0.522303 0.615456 O\n0.669923 0.076770 0.692226 O\n0.022303 0.330077 0.906847 O\n0.192226 0.576770 0.169923 O\n0.115456 0.022303 0.192226 O\n0.977697 0.669923 0.093153 O\n0.807774 0.423230 0.830077 O\n0.884544 0.977697 0.807774 O\n0.593153 0.923230 0.115456 O\n0.169923 0.477697 0.593153 O\n0.406847 0.076770 0.884544 O\n0.830077 0.522303 0.406847 O\n0.906847 0.022303 0.330077 O\n0.384544 0.576770 0.906847 O\n0.093153 0.977697 0.669923 O\n0.615456 0.423230 0.093153 O\n0.384544 0.307774 0.477697 O\n0.576770 0.906847 0.384544 O\n0.615456 0.692226 0.522303 O\n0.423230 0.093153 0.615456 O\n0.115456 0.593153 0.923230 O\n0.022303 0.192226 0.115456 O\n0.884544 0.406847 0.076770 O\n0.977697 0.807774 0.884544 O\n0.330077 0.906847 0.022303 O\n0.923230 0.307774 0.330077 O\n0.669923 0.093153 0.977697 O\n0.076770 0.692226 0.669923 O\n0.169923 0.192226 0.576770 O\n0.477697 0.593153 0.169923 O\n0.830077 0.807774 0.423230 O\n0.522303 0.406847 0.830077 O\n0.307774 0.330077 0.923230 O\n0.692226 0.669923 0.076770 O\n0.192226 0.115456 0.022303 O\n0.807774 0.884544 0.977697 O\n0.906847 0.384544 0.576770 O\n0.093153 0.615456 0.423230 O\n0.593153 0.169923 0.477697 O\n0.406847 0.830077 0.522303 O\n","nsites":80,"nelements":4,"elements":["Li","Pr","Te","O"],"chemical_system":"Li-O-Pr-Te","density":5.67972607007473,"density_atomic":0.0767994204452245,"volume":1041.6745274407147,"volume_molar":7.841388287943084,"formula_full":"Li12 Pr12 Te8 O48","formula_reduced":"Li3Pr3(TeO6)2","formula_anonymous":"A2B3C3D12","energy":-560.34513058,"energy_per_atom":-7.00431413225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-527.36913058,"band_gap":3.1280999999999994,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.04022,"is_theoretical":true,"updated_at":"2021-11-28T01:36:21.209000Z","spacegroup":230},{"id":"mp-1207890","created_at":"2022-09-04T14:43:44.067749Z","structure_string":"Y8 Mg12 Si12 O48\n1.0\n-6.152601 6.152601 6.152601\n6.152601 -6.152601 6.152601\n6.152601 6.152601 -6.152601\nY Mg Si O\n8 12 12 48\ndirect\n0.000000 0.000000 0.000000 Y\n0.500000 0.000000 0.500000 Y\n0.000000 0.500000 0.500000 Y\n0.500000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.500000 Y\n0.000000 0.500000 0.000000 Y\n0.250000 0.375000 0.125000 Mg\n0.750000 0.625000 0.875000 Mg\n0.750000 0.125000 0.375000 Mg\n0.125000 0.250000 0.375000 Mg\n0.375000 0.750000 0.125000 Mg\n0.250000 0.875000 0.625000 Mg\n0.875000 0.750000 0.625000 Mg\n0.625000 0.250000 0.875000 Mg\n0.375000 0.125000 0.250000 Mg\n0.625000 0.875000 0.750000 Mg\n0.125000 0.375000 0.750000 Mg\n0.875000 0.625000 0.250000 Mg\n0.250000 0.625000 0.375000 Si\n0.750000 0.375000 0.625000 Si\n0.750000 0.875000 0.125000 Si\n0.375000 0.250000 0.625000 Si\n0.625000 0.750000 0.375000 Si\n0.250000 0.125000 0.875000 Si\n0.125000 0.750000 0.875000 Si\n0.875000 0.250000 0.125000 Si\n0.625000 0.375000 0.250000 Si\n0.375000 0.625000 0.750000 Si\n0.875000 0.125000 0.750000 Si\n0.125000 0.875000 0.250000 Si\n0.477482 0.370638 0.273710 O\n0.522518 0.629362 0.726290 O\n0.596928 0.203772 0.226290 O\n0.903072 0.129362 0.606844 O\n0.273710 0.477482 0.370638 O\n0.296228 0.903072 0.273710 O\n0.403072 0.796228 0.773710 O\n0.096928 0.870638 0.393156 O\n0.726290 0.522518 0.629362 O\n0.703772 0.096928 0.726290 O\n0.022518 0.296228 0.893156 O\n0.226290 0.596928 0.203772 O\n0.129362 0.022518 0.226290 O\n0.977482 0.703772 0.106844 O\n0.773710 0.403072 0.796228 O\n0.870638 0.977482 0.773710 O\n0.606844 0.903072 0.129362 O\n0.203772 0.477482 0.606844 O\n0.393156 0.096928 0.870638 O\n0.796228 0.522518 0.393156 O\n0.893156 0.022518 0.296228 O\n0.370638 0.596928 0.893156 O\n0.106844 0.977482 0.703772 O\n0.629362 0.403072 0.106844 O\n0.370638 0.273710 0.477482 O\n0.596928 0.893156 0.370638 O\n0.629362 0.726290 0.522518 O\n0.403072 0.106844 0.629362 O\n0.129362 0.606844 0.903072 O\n0.022518 0.226290 0.129362 O\n0.870638 0.393156 0.096928 O\n0.977482 0.773710 0.870638 O\n0.296228 0.893156 0.022518 O\n0.903072 0.273710 0.296228 O\n0.703772 0.106844 0.977482 O\n0.096928 0.726290 0.703772 O\n0.203772 0.226290 0.596928 O\n0.477482 0.606844 0.203772 O\n0.796228 0.773710 0.403072 O\n0.522518 0.393156 0.796228 O\n0.273710 0.296228 0.903072 O\n0.726290 0.703772 0.096928 O\n0.226290 0.129362 0.022518 O\n0.773710 0.870638 0.977482 O\n0.893156 0.370638 0.596928 O\n0.106844 0.629362 0.403072 O\n0.606844 0.203772 0.477482 O\n0.393156 0.796228 0.522518 O\n","nsites":80,"nelements":4,"elements":["Y","Mg","Si","O"],"chemical_system":"Mg-O-Si-Y","density":3.7571945085517036,"density_atomic":0.08587242759069319,"volume":931.6145152122189,"volume_molar":7.01289218083393,"formula_full":"Y8 Mg12 Si12 O48","formula_reduced":"Y2Mg3(SiO4)3","formula_anonymous":"A2B3C3D12","energy":-634.08634248,"energy_per_atom":-7.926079281,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-601.11034248,"band_gap":3.7854,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0167581,"is_theoretical":true,"updated_at":"2021-11-28T01:36:18.305000Z","spacegroup":230},{"id":"mp-1025509","created_at":"2022-09-04T14:43:22.266545Z","structure_string":"Zr1 Zn1 F6\n1.0\n0.000000 4.087501 4.087501\n4.087501 0.000000 4.087501\n4.087501 4.087501 0.000000\nZr Zn F\n1 1 6\ndirect\n0.000000 0.000000 0.000000 Zr\n0.500000 0.500000 0.500000 Zn\n0.750562 0.249438 0.249438 F\n0.249438 0.750562 0.750562 F\n0.249438 0.750562 0.249438 F\n0.750562 0.249438 0.750562 F\n0.249438 0.249438 0.750562 F\n0.750562 0.750562 0.249438 F\n","nsites":8,"nelements":3,"elements":["Zr","Zn","F"],"chemical_system":"F-Zn-Zr","density":3.2901133689773094,"density_atomic":0.05857150394376898,"volume":136.58519008971197,"volume_molar":10.281690505645033,"formula_full":"Zr1 Zn1 F6","formula_reduced":"ZrZnF6","formula_anonymous":"ABC6","energy":-49.33544358,"energy_per_atom":-6.1669304475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.56344358,"band_gap":6.0953,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002807,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.006000Z","spacegroup":225},{"id":"mp-1101628","created_at":"2022-09-04T14:43:44.366403Z","structure_string":"K2 Nb2 Cl12\n1.0\n6.129806 0.000000 4.334428\n0.117556 7.330025 12.837033\n0.117556 0.000000 12.837033\nK Nb Cl\n2 2 12\ndirect\n0.294751 0.000000 0.286098 K\n0.133054 0.500000 0.286098 K\n0.007861 0.000000 0.001384 Nb\n0.989372 0.500000 0.001384 Nb\n0.217951 0.270971 0.233252 Cl\n0.768464 0.000000 0.230651 Cl\n0.224568 0.230108 0.773035 Cl\n0.224568 0.769892 0.233250 Cl\n0.769148 0.269892 0.233250 Cl\n0.225937 0.500000 0.773237 Cl\n0.770233 0.500000 0.230651 Cl\n0.217951 0.729029 0.775194 Cl\n0.773603 0.229029 0.775194 Cl\n0.773603 0.770971 0.233252 Cl\n0.227590 0.000000 0.773237 Cl\n0.769148 0.730108 0.773035 Cl\n","nsites":16,"nelements":3,"elements":["K","Nb","Cl"],"chemical_system":"Cl-K-Nb","density":1.9978067365708951,"density_atomic":0.027920584472280966,"volume":573.053906370925,"volume_molar":21.568820545209817,"formula_full":"K2 Nb2 Cl12","formula_reduced":"KNbCl6","formula_anonymous":"ABC6","energy":-74.90516706999999,"energy_per_atom":-4.681572941874999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.53716707,"band_gap":2.2064,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001017,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.411000Z","spacegroup":31},{"id":"mp-754895","created_at":"2022-09-04T14:43:45.871750Z","structure_string":"Li2 V2 F8\n1.0\n4.759134 0.000000 0.000000\n0.000000 5.620151 0.000000\n0.000000 2.300215 5.215068\nLi V F\n2 2 8\ndirect\n0.000000 0.500000 0.500000 Li\n0.500000 0.500000 0.000000 Li\n0.500000 0.000000 0.500000 V\n0.000000 0.000000 0.000000 V\n0.708197 0.858182 0.844287 F\n0.791803 0.858182 0.344287 F\n0.314025 0.668925 0.639580 F\n0.185975 0.668925 0.139580 F\n0.814025 0.331075 0.860420 F\n0.685975 0.331075 0.360420 F\n0.208197 0.141818 0.655713 F\n0.291803 0.141818 0.155713 F\n","nsites":12,"nelements":3,"elements":["Li","V","F"],"chemical_system":"F-Li-V","density":3.1874713800130783,"density_atomic":0.0860290947686243,"volume":139.48769346317152,"volume_molar":7.0001210360245905,"formula_full":"Li2 V2 F8","formula_reduced":"LiVF4","formula_anonymous":"ABC4","energy":-75.85903367,"energy_per_atom":-6.321586139166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-68.76303367,"band_gap":2.4354,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.0000014,"is_theoretical":true,"updated_at":"2021-11-28T01:36:15.548000Z","spacegroup":14},{"id":"mp-561457","created_at":"2022-09-04T14:43:44.851134Z","structure_string":"Cs4 Al4 Si4 O16\n1.0\n5.502470 0.000000 0.000000\n0.000000 9.011743 0.000000\n0.000000 0.000000 9.594514\nCs Al Si O\n4 4 4 16\ndirect\n0.750000 0.499538 0.198836 Cs\n0.250000 0.500462 0.801164 Cs\n0.250000 0.000462 0.698836 Cs\n0.750000 0.999538 0.301164 Cs\n0.750000 0.316928 0.584247 Al\n0.750000 0.816928 0.915753 Al\n0.250000 0.683072 0.415753 Al\n0.250000 0.183072 0.084247 Al\n0.250000 0.809642 0.084469 Si\n0.250000 0.309642 0.415531 Si\n0.750000 0.690358 0.584469 Si\n0.750000 0.190358 0.915531 Si\n0.750000 0.253362 0.756328 O\n0.507895 0.753445 0.503050 O\n0.992105 0.753445 0.503050 O\n0.992105 0.253445 0.996950 O\n0.750000 0.753362 0.743672 O\n0.250000 0.746638 0.243672 O\n0.492105 0.246555 0.496950 O\n0.250000 0.246638 0.256328 O\n0.007895 0.246555 0.496950 O\n0.007895 0.746555 0.003050 O\n0.250000 0.489801 0.411875 O\n0.507895 0.253445 0.996950 O\n0.492105 0.746555 0.003050 O\n0.750000 0.510199 0.588125 O\n0.250000 0.989801 0.088125 O\n0.750000 0.010199 0.911875 O\n","nsites":28,"nelements":4,"elements":["Cs","Al","Si","O"],"chemical_system":"Al-Cs-O-Si","density":3.517779539421318,"density_atomic":0.05885299505202525,"volume":475.76168341557434,"volume_molar":10.232513663368382,"formula_full":"Cs4 Al4 Si4 O16","formula_reduced":"CsAlSiO4","formula_anonymous":"ABCD4","energy":-208.70067322,"energy_per_atom":-7.453595472142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-197.70867322,"band_gap":4.458200000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010846,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.111000Z","spacegroup":62},{"id":"mp-758468","created_at":"2022-09-04T14:43:45.133461Z","structure_string":"Li4 P16 W4 O48\n1.0\n8.318466 0.000000 0.000000\n0.000000 11.891760 0.000000\n0.000000 6.948452 10.897379\nLi P W O\n4 16 4 48\ndirect\n0.063845 0.413266 0.646762 Li\n0.563845 0.586734 0.853238 Li\n0.436155 0.413266 0.146762 Li\n0.936155 0.586734 0.353238 Li\n0.631949 0.214208 0.809999 P\n0.431905 0.375449 0.876107 P\n0.830329 0.711510 0.948543 P\n0.931905 0.624551 0.623893 P\n0.977097 0.966534 0.751974 P\n0.131949 0.785792 0.690001 P\n0.477097 0.033466 0.748026 P\n0.669671 0.711510 0.448543 P\n0.330329 0.288490 0.551457 P\n0.522903 0.966534 0.251974 P\n0.868051 0.214208 0.309999 P\n0.022903 0.033466 0.248026 P\n0.068095 0.375449 0.376107 P\n0.169671 0.288490 0.051457 P\n0.568095 0.624551 0.123893 P\n0.368051 0.785792 0.190001 P\n0.767190 0.231133 0.049670 W\n0.232810 0.768867 0.950330 W\n0.267190 0.768867 0.450330 W\n0.732810 0.231133 0.549670 W\n0.740788 0.177755 0.915799 O\n0.292817 0.271349 0.962245 O\n0.007006 0.321288 0.989969 O\n0.573638 0.376305 0.952427 O\n0.483009 0.301732 0.806836 O\n0.753165 0.625296 0.912122 O\n0.874239 0.486330 0.710774 O\n0.205030 0.716524 0.815813 O\n0.374239 0.513670 0.789226 O\n0.425251 0.892239 0.832368 O\n0.100978 0.949306 0.844017 O\n0.831330 0.865670 0.826642 O\n0.544415 0.079022 0.838324 O\n0.983009 0.698268 0.693164 O\n0.073638 0.623695 0.547573 O\n0.507006 0.678712 0.510031 O\n0.044415 0.920978 0.661676 O\n0.792817 0.728651 0.537755 O\n0.240788 0.822245 0.584201 O\n0.331330 0.134330 0.673358 O\n0.600978 0.050694 0.655983 O\n0.925251 0.107761 0.667632 O\n0.746835 0.625296 0.412122 O\n0.705030 0.283476 0.684187 O\n0.294970 0.716524 0.315813 O\n0.253165 0.374704 0.587878 O\n0.074749 0.892239 0.332368 O\n0.399022 0.949306 0.344017 O\n0.668670 0.865670 0.326642 O\n0.759212 0.177755 0.415799 O\n0.207183 0.271349 0.462245 O\n0.955585 0.079022 0.338324 O\n0.492994 0.321288 0.489969 O\n0.926362 0.376305 0.452427 O\n0.016991 0.301732 0.306836 O\n0.455585 0.920978 0.161676 O\n0.168670 0.134330 0.173358 O\n0.899022 0.050694 0.155983 O\n0.574749 0.107761 0.167632 O\n0.625761 0.486330 0.210774 O\n0.794970 0.283476 0.184187 O\n0.125761 0.513670 0.289226 O\n0.246835 0.374704 0.087878 O\n0.516991 0.698268 0.193164 O\n0.426362 0.623695 0.047573 O\n0.992994 0.678712 0.010031 O\n0.707183 0.728651 0.037755 O\n0.259212 0.822245 0.084201 O\n","nsites":72,"nelements":4,"elements":["Li","P","W","O"],"chemical_system":"Li-O-P-W","density":3.121920609437604,"density_atomic":0.06679147884879555,"volume":1077.9818210492936,"volume_molar":9.016330920944412,"formula_full":"Li4 P16 W4 O48","formula_reduced":"LiP4WO12","formula_anonymous":"ABC4D12","energy":-561.77423955,"energy_per_atom":-7.802419993749999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-511.04623955,"band_gap":3.8888,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":12.0003344,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.611000Z","spacegroup":14},{"id":"mp-703342","created_at":"2022-09-04T14:43:51.988050Z","structure_string":"Ti4 P4 H8 O22\n1.0\n5.177905 0.000000 0.000000\n0.662965 8.901448 0.000000\n0.724125 2.723546 9.387824\nTi P H O\n4 4 8 22\ndirect\n0.738932 0.729175 0.335867 Ti\n0.261068 0.270825 0.664133 Ti\n0.045613 0.882527 0.795932 Ti\n0.954387 0.117473 0.204068 Ti\n0.219509 0.669675 0.568720 P\n0.780491 0.330325 0.431280 P\n0.256059 0.819499 0.117257 P\n0.743941 0.180501 0.882743 P\n0.822933 0.675363 0.024761 H\n0.177067 0.324637 0.975239 H\n0.607310 0.707919 0.919036 H\n0.392690 0.292081 0.080964 H\n0.396570 0.013542 0.356581 H\n0.603430 0.986458 0.643419 H\n0.765405 0.858670 0.574618 H\n0.234595 0.141330 0.425382 H\n0.950779 0.701318 0.503894 O\n0.049221 0.298682 0.496106 O\n0.708777 0.506216 0.381440 O\n0.291223 0.493784 0.618560 O\n0.525874 0.760160 0.171671 O\n0.474126 0.239840 0.828329 O\n0.429101 0.754385 0.459382 O\n0.570899 0.245615 0.540618 O\n0.045300 0.717957 0.211202 O\n0.954700 0.282043 0.788798 O\n0.771040 0.953849 0.294018 O\n0.228960 0.046151 0.705982 O\n0.205257 0.736310 0.699314 O\n0.794743 0.263690 0.300686 O\n0.253293 0.804543 0.963152 O\n0.746707 0.195457 0.036848 O\n0.797213 0.007856 0.882504 O\n0.202787 0.992144 0.117496 O\n0.795700 0.686536 0.924527 O\n0.204300 0.313464 0.075473 O\n0.762159 0.917938 0.645635 O\n0.237841 0.082062 0.354365 O\n","nsites":38,"nelements":4,"elements":["Ti","P","H","O"],"chemical_system":"H-O-P-Ti","density":2.5920243276676453,"density_atomic":0.0878221207606041,"volume":432.69280758528805,"volume_molar":6.857202613468949,"formula_full":"Ti4 P4 H8 O22","formula_reduced":"Ti2P2H4O11","formula_anonymous":"A2B2C4D11","energy":-285.13285949,"energy_per_atom":-7.503496302368421,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-270.01885949,"band_gap":2.7606,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0011874,"is_theoretical":false,"updated_at":"2021-11-28T01:36:19.082000Z","spacegroup":2}]}