{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=12173","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=created_at&page=12171","results":[{"id":"mp-1030618","created_at":"2022-09-04T14:48:30.678751Z","structure_string":"Mg3 Zr1 O4\n1.0\n4.448838 0.000000 0.000000\n0.000000 4.448838 0.000000\n0.000000 0.000000 4.448838\nMg Zr O\n3 1 4\ndirect\n0.000000 0.500000 0.500000 Mg\n0.500000 0.000000 0.500000 Mg\n0.500000 0.500000 0.000000 Mg\n0.000000 0.000000 0.000000 Zr\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.000000 O\n","nsites":8,"nelements":3,"elements":["Mg","Zr","O"],"chemical_system":"Mg-O-Zr","density":4.302335632028153,"density_atomic":0.09085528856585323,"volume":88.05211150918842,"volume_molar":6.628277621544359,"formula_full":"Mg3 Zr1 O4","formula_reduced":"Mg3ZrO4","formula_anonymous":"AB3C4","energy":-54.42374745,"energy_per_atom":-6.80296843125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.67574745,"band_gap":1.9737,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005686,"is_theoretical":true,"updated_at":"2021-11-28T01:39:53.216000Z","spacegroup":221},{"id":"mp-1192370","created_at":"2022-09-04T14:48:30.685057Z","structure_string":"Na5 Pr4 Si4 O16 F1\n1.0\n-6.063396 6.063396 2.761512\n6.063396 -6.063396 2.761512\n6.063396 6.063396 -2.761512\nNa Pr Si O F\n5 4 4 16 1\ndirect\n0.581197 0.096771 0.694019 Na\n0.402752 0.887178 0.305981 Na\n0.112822 0.418803 0.515574 Na\n0.903229 0.597248 0.484426 Na\n0.000000 0.000000 0.000000 Na\n0.601663 0.668957 0.302562 Pr\n0.366395 0.299101 0.697438 Pr\n0.700899 0.398337 0.067294 Pr\n0.331043 0.633605 0.932706 Pr\n0.760090 0.906426 0.651191 Si\n0.255235 0.108899 0.348809 Si\n0.891101 0.239910 0.146336 Si\n0.093574 0.744765 0.853664 Si\n0.600810 0.879012 0.511278 O\n0.367734 0.089532 0.488722 O\n0.910468 0.399190 0.278201 O\n0.120988 0.632266 0.721799 O\n0.577544 0.722911 0.763827 O\n0.959083 0.813716 0.236173 O\n0.186284 0.422456 0.145367 O\n0.277089 0.040917 0.854633 O\n0.045356 0.217770 0.753755 O\n0.464015 0.291601 0.246245 O\n0.708399 0.954644 0.172414 O\n0.782230 0.535985 0.827586 O\n0.840434 0.812486 0.569288 O\n0.243198 0.271146 0.430712 O\n0.728854 0.159566 0.972052 O\n0.187514 0.756802 0.027948 O\n0.500000 0.500000 0.000000 F\n","nsites":30,"nelements":5,"elements":["Na","Pr","Si","O","F"],"chemical_system":"F-Na-O-Pr-Si","density":4.358438717346971,"density_atomic":0.0738724432060319,"volume":406.1054257584161,"volume_molar":8.152080124389705,"formula_full":"Na5 Pr4 Si4 O16 F1","formula_reduced":"Na5Pr4Si4O16F","formula_anonymous":"AB4C4D5E16","energy":-226.28607099,"energy_per_atom":-7.542869033000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-214.83207099,"band_gap":4.466,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.53e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:39:45.240000Z","spacegroup":82},{"id":"mp-31170","created_at":"2022-09-04T14:48:30.696030Z","structure_string":"Cd2 Ag1 Au1\n1.0\n0.000000 3.395172 3.395172\n3.395172 0.000000 3.395172\n3.395172 3.395172 0.000000\nCd Ag Au\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Cd\n0.750000 0.750000 0.750000 Cd\n0.000000 0.000000 0.000000 Ag\n0.500000 0.500000 0.500000 Au\n","nsites":4,"nelements":3,"elements":["Cd","Ag","Au"],"chemical_system":"Ag-Au-Cd","density":11.236428352176697,"density_atomic":0.05110279498748165,"volume":78.27360521043626,"volume_molar":11.784366709247914,"formula_full":"Cd2 Ag1 Au1","formula_reduced":"Cd2AgAu","formula_anonymous":"ABC2","energy":-8.48864009,"energy_per_atom":-2.1221600225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.48864009,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012437,"is_theoretical":false,"updated_at":"2021-11-28T01:39:51.950000Z","spacegroup":225},{"id":"mp-684694","created_at":"2022-09-04T14:48:30.696224Z","structure_string":"Yb16 Se24\n1.0\n-4.409206 4.409206 13.713481\n4.409206 -4.409206 13.713481\n4.409206 4.409206 -13.713481\nYb Se\n16 24\ndirect\n0.239495 0.344071 0.661573 Yb\n0.682498 0.577922 0.338427 Yb\n0.409814 0.909814 0.500000 Yb\n0.737519 0.125000 0.112519 Yb\n0.510505 0.672078 0.604576 Yb\n0.340186 0.340186 0.000000 Yb\n0.067502 0.905929 0.395424 Yb\n0.012481 0.625000 0.887481 Yb\n0.094071 0.489495 0.161573 Yb\n0.875000 0.987519 0.612519 Yb\n0.659814 0.659814 0.000000 Yb\n0.375000 0.262481 0.387481 Yb\n0.327922 0.932498 0.838427 Yb\n0.090186 0.590186 0.500000 Yb\n0.422078 0.760505 0.104576 Yb\n0.655929 0.317502 0.895424 Yb\n0.342231 0.615177 0.090688 Se\n0.071943 0.026612 0.304323 Se\n0.524489 0.251543 0.909312 Se\n0.407769 0.998457 0.772946 Se\n0.225511 0.634823 0.227054 Se\n0.722289 0.767620 0.695677 Se\n0.027711 0.223388 0.545331 Se\n0.717014 0.893635 0.079579 Se\n0.678057 0.482380 0.454669 Se\n0.362565 0.282986 0.176621 Se\n0.814056 0.637435 0.920421 Se\n0.776612 0.321943 0.804323 Se\n0.517620 0.972289 0.195677 Se\n0.106365 0.185944 0.823379 Se\n0.365177 0.592231 0.590688 Se\n0.973388 0.277711 0.045331 Se\n0.001543 0.774489 0.409312 Se\n0.748457 0.657769 0.272946 Se\n0.232380 0.928057 0.954669 Se\n0.032986 0.612565 0.676621 Se\n0.935944 0.356365 0.323379 Se\n0.384823 0.475511 0.727054 Se\n0.643635 0.967014 0.579579 Se\n0.387435 0.064056 0.420421 Se\n","nsites":40,"nelements":2,"elements":["Yb","Se"],"chemical_system":"Se-Yb","density":7.261884898907216,"density_atomic":0.03750865673395302,"volume":1066.4204875082025,"volume_molar":16.05533571280554,"formula_full":"Yb16 Se24","formula_reduced":"Yb2Se3","formula_anonymous":"A2B3","energy":-179.96893206000004,"energy_per_atom":-4.499223301500001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-168.64093206,"band_gap":0.7920999999999996,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.51e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:39:52.276000Z","spacegroup":122},{"id":"mp-1188483","created_at":"2022-09-04T14:48:30.696947Z","structure_string":"Ca4 B8 H8\n1.0\n0.000000 0.000000 -3.592718\n-0.149804 -3.358088 0.000000\n-16.615968 -0.492705 0.000000\nCa B H\n4 8 8\ndirect\n0.488479 0.774532 0.385646 Ca\n0.988479 0.225468 0.114354 Ca\n0.511521 0.225468 0.614354 Ca\n0.011521 0.774532 0.885646 Ca\n0.998362 0.749238 0.506162 B\n0.498362 0.250762 0.993838 B\n0.001638 0.250762 0.493838 B\n0.501638 0.749238 0.006162 B\n0.532373 0.888023 0.753074 B\n0.032373 0.111977 0.746926 B\n0.467627 0.111977 0.246926 B\n0.967627 0.888023 0.253074 B\n0.539536 0.684662 0.693533 H\n0.039536 0.315338 0.806467 H\n0.460464 0.315338 0.306467 H\n0.960464 0.684662 0.193533 H\n0.024926 0.367982 0.689486 H\n0.524926 0.632018 0.810514 H\n0.975074 0.632018 0.310514 H\n0.475074 0.367982 0.189486 H\n","nsites":20,"nelements":3,"elements":["Ca","B","H"],"chemical_system":"B-Ca-H","density":2.113930903174554,"density_atomic":0.09989965970987488,"volume":200.2008821459783,"volume_molar":6.028189462796261,"formula_full":"Ca4 B8 H8","formula_reduced":"Ca(BH)2","formula_anonymous":"AB2C2","energy":-91.41152491,"energy_per_atom":-4.5705762455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-89.97952491,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0007323,"is_theoretical":true,"updated_at":"2021-11-28T01:39:50.070000Z","spacegroup":14},{"id":"mp-1111076","created_at":"2022-09-04T14:48:30.697479Z","structure_string":"Li3 Ga1 F6\n1.0\n0.000000 3.851340 3.851340\n3.851340 0.000000 3.851340\n3.851340 3.851340 0.000000\nLi Ga F\n3 1 6\ndirect\n0.250000 0.250000 0.250000 Li\n0.750000 0.750000 0.750000 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Ga\n0.246124 0.246124 0.753876 F\n0.246124 0.753876 0.753876 F\n0.753876 0.753876 0.246124 F\n0.246124 0.753876 0.246124 F\n0.753876 0.246124 0.753876 F\n0.753876 0.246124 0.246124 F\n","nsites":10,"nelements":3,"elements":["Li","Ga","F"],"chemical_system":"F-Ga-Li","density":2.972721126478376,"density_atomic":0.0875254643651508,"volume":114.25246438317221,"volume_molar":6.880444226923496,"formula_full":"Li3 Ga1 F6","formula_reduced":"Li3GaF6","formula_anonymous":"AB3C6","energy":-49.45922112,"energy_per_atom":-4.945922112,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-46.68722111999999,"band_gap":5.7707,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001848,"is_theoretical":true,"updated_at":"2021-11-28T01:39:51.137000Z","spacegroup":225},{"id":"mp-673319","created_at":"2022-09-04T14:48:30.698417Z","structure_string":"U1 H2 O4\n1.0\n4.178436 0.000000 0.000000\n-0.017135 4.179075 0.000000\n-2.060454 -2.092935 5.225901\nU H O\n1 2 4\ndirect\n0.002193 0.997701 0.005268 U\n0.149954 0.632780 0.522254 H\n0.642675 0.153632 0.486065 H\n0.220811 0.823850 0.403407 O\n0.828999 0.222276 0.605704 O\n0.998052 0.503909 0.005510 O\n0.508844 0.994645 0.005807 O\n","nsites":7,"nelements":3,"elements":["U","H","O"],"chemical_system":"H-O-U","density":5.532585538092994,"density_atomic":0.07670840313436308,"volume":91.25466981418896,"volume_molar":7.850692380405271,"formula_full":"U1 H2 O4","formula_reduced":"U(HO2)2","formula_anonymous":"AB2C4","energy":-48.10963564,"energy_per_atom":-6.872805091428572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.36163564,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.187775,"is_theoretical":true,"updated_at":"2021-11-28T01:39:47.154000Z","spacegroup":1},{"id":"mp-631425","created_at":"2022-09-04T14:48:30.701031Z","structure_string":"Fe1 Tc2 Cl1\n1.0\n0.000000 2.998925 2.998925\n2.998925 0.000000 2.998925\n2.998925 2.998925 0.000000\nFe Tc Cl\n1 2 1\ndirect\n0.500000 0.500000 0.500000 Fe\n0.750000 0.750000 0.750000 Tc\n0.250000 0.250000 0.250000 Tc\n0.000000 0.000000 0.000000 Cl\n","nsites":4,"nelements":3,"elements":["Fe","Tc","Cl"],"chemical_system":"Cl-Fe-Tc","density":8.844125375689197,"density_atomic":0.0741537608057055,"volume":53.9419707987654,"volume_molar":8.121153525549373,"formula_full":"Fe1 Tc2 Cl1","formula_reduced":"FeTc2Cl","formula_anonymous":"ABC2","energy":-28.4920842,"energy_per_atom":-7.12302105,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-27.8780842,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0263801,"is_theoretical":true,"updated_at":"2021-11-28T01:39:51.423000Z","spacegroup":225},{"id":"mp-723897","created_at":"2022-09-04T14:48:30.712339Z","structure_string":"P4\n1.0\n9.200000 0.000000 0.000000\n0.000000 9.200000 0.000000\n0.000000 0.000000 7.400000\nP\n4\ndirect\n0.500000 0.500000 0.000000 P\n0.000000 0.000000 0.000000 P\n0.000000 0.500000 0.625000 P\n0.500000 0.000000 0.375000 P\n","nsites":4,"nelements":1,"elements":["P"],"chemical_system":"P","density":0.3284699703709865,"density_atomic":0.006386348541357994,"volume":626.3359999999999,"volume_molar":94.29708887638398,"formula_full":"P4","formula_reduced":"P","formula_anonymous":"A","energy":-7.57720448,"energy_per_atom":-1.89430112,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-7.57720448,"band_gap":2.1942,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9999654,"is_theoretical":false,"updated_at":"2021-11-28T01:39:50.799000Z","spacegroup":129},{"id":"mp-1192146","created_at":"2022-09-04T14:48:30.714646Z","structure_string":"Nb4 Te16 Os4\n1.0\n3.778927 0.000000 0.000000\n0.000000 12.617303 0.000000\n0.000000 0.000000 13.657905\nNb Te Os\n4 16 4\ndirect\n0.500000 0.941140 0.505870 Nb\n0.000000 0.058860 0.005870 Nb\n0.500000 0.724624 0.989519 Nb\n0.000000 0.275376 0.489519 Nb\n0.500000 0.933526 0.895141 Te\n0.000000 0.066474 0.395141 Te\n0.500000 0.802897 0.354259 Te\n0.000000 0.197103 0.854259 Te\n0.500000 0.652293 0.591246 Te\n0.000000 0.347707 0.091246 Te\n0.500000 0.583207 0.137519 Te\n0.000000 0.416793 0.637519 Te\n0.500000 0.434890 0.899858 Te\n0.000000 0.565110 0.399858 Te\n0.500000 0.324741 0.347523 Te\n0.000000 0.675259 0.847523 Te\n0.500000 0.149915 0.603414 Te\n0.000000 0.850085 0.103414 Te\n0.500000 0.108864 0.147631 Te\n0.000000 0.891136 0.647631 Te\n0.500000 0.455071 0.502687 Os\n0.000000 0.544929 0.002687 Os\n0.500000 0.236882 0.989335 Os\n0.000000 0.763118 0.489335 Os\n","nsites":24,"nelements":3,"elements":["Nb","Te","Os"],"chemical_system":"Nb-Os-Te","density":8.093880873387944,"density_atomic":0.03685463539634437,"volume":651.2070935419041,"volume_molar":16.34025325508264,"formula_full":"Nb4 Te16 Os4","formula_reduced":"NbTe4Os","formula_anonymous":"ABC4","energy":-148.88951943,"energy_per_atom":-6.20372997625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-142.13751943,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0041068,"is_theoretical":false,"updated_at":"2021-11-28T01:39:54.158000Z","spacegroup":31},{"id":"mp-1106304","created_at":"2022-09-04T14:48:30.716126Z","structure_string":"Tm4 Ni4 O12\n1.0\n5.531035 0.000000 0.000000\n0.000000 5.158772 0.000000\n0.000000 5.123761 7.413321\nTm Ni O\n4 4 12\ndirect\n0.577866 0.727885 0.750837 Tm\n0.922134 0.727885 0.250837 Tm\n0.422134 0.272115 0.249163 Tm\n0.077866 0.272115 0.749163 Tm\n0.500000 0.500000 0.500000 Ni\n0.000000 0.500000 0.000000 Ni\n0.500000 0.000000 0.000000 Ni\n0.000000 0.000000 0.500000 Ni\n0.962226 0.868063 0.744139 O\n0.537774 0.868063 0.244139 O\n0.037774 0.131937 0.255861 O\n0.462226 0.131937 0.755861 O\n0.813046 0.643253 0.554160 O\n0.686954 0.643253 0.054160 O\n0.186954 0.356747 0.445840 O\n0.313046 0.356747 0.945840 O\n0.701650 0.241172 0.442286 O\n0.798350 0.241172 0.942286 O\n0.298350 0.758828 0.557714 O\n0.201650 0.758828 0.057714 O\n","nsites":20,"nelements":3,"elements":["Tm","Ni","O"],"chemical_system":"Ni-O-Tm","density":8.65492732731107,"density_atomic":0.09455063488185272,"volume":211.52687155397024,"volume_molar":6.369222975102245,"formula_full":"Tm4 Ni4 O12","formula_reduced":"TmNiO3","formula_anonymous":"ABC3","energy":-150.97045686,"energy_per_atom":-7.548522843000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-132.56245686,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0001937,"is_theoretical":false,"updated_at":"2021-11-28T01:39:52.910000Z","spacegroup":14},{"id":"mp-1190290","created_at":"2022-09-04T14:48:30.716987Z","structure_string":"B2 H16 N2\n1.0\n0.000000 0.000000 -4.089896\n0.000000 -4.142569 0.000000\n-8.640492 0.000000 0.000000\nB H N\n2 16 2\ndirect\n0.524243 0.454629 0.250000 B\n0.524243 0.545371 0.750000 B\n0.899827 0.849855 0.565834 H\n0.899827 0.150145 0.434166 H\n0.899827 0.849855 0.934166 H\n0.899827 0.150145 0.065834 H\n0.191332 0.137309 0.573152 H\n0.191332 0.862691 0.426848 H\n0.191332 0.137309 0.926848 H\n0.191332 0.862691 0.073152 H\n0.649727 0.572869 0.134731 H\n0.649727 0.427131 0.865269 H\n0.649727 0.572869 0.365269 H\n0.649727 0.427131 0.634731 H\n0.571029 0.160706 0.250000 H\n0.571029 0.839294 0.750000 H\n0.228426 0.504889 0.250000 H\n0.228426 0.495111 0.750000 H\n0.046530 0.000000 0.500000 N\n0.046530 0.000000 0.000000 N\n","nsites":20,"nelements":3,"elements":["B","H","N"],"chemical_system":"B-H-N","density":0.7459445203592099,"density_atomic":0.1366184984105289,"volume":146.3930597443797,"volume_molar":4.407998060338721,"formula_full":"B2 H16 N2","formula_reduced":"BH8N","formula_anonymous":"ABC8","energy":-88.66992506,"energy_per_atom":-4.4334962529999995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.94792506,"band_gap":5.6111,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005412,"is_theoretical":false,"updated_at":"2021-11-28T01:39:53.491000Z","spacegroup":28}]}