{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-density&page=12184","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-density&page=12182","results":[{"id":"mp-1096405","created_at":"2022-09-04T14:46:33.921761Z","structure_string":"Ba1 Sr2 Ca1\n1.0\n-7.789858 7.804859 11.027813\n7.789858 -7.804859 11.027813\n7.789858 7.804859 -11.027813\nBa Sr Ca\n1 2 1\ndirect\n0.500000 0.000000 0.500000 Ba\n0.741732 0.000000 0.741732 Sr\n0.258268 0.000000 0.258268 Sr\n0.000000 0.000000 0.000000 Ca\n","nsites":4,"nelements":3,"elements":["Ba","Sr","Ca"],"chemical_system":"Ba-Ca-Sr","density":0.21834479368707307,"density_atomic":0.001491475089397117,"volume":2681.908687872807,"volume_molar":403.77079059592376,"formula_full":"Ba1 Sr2 Ca1","formula_reduced":"BaSr2Ca","formula_anonymous":"ABC2","energy":-1.2566258,"energy_per_atom":-0.31415645,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.2566258,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0025693,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.046000Z","spacegroup":71},{"id":"mp-1206272","created_at":"2022-09-04T14:47:12.740983Z","structure_string":"Ta1 Se6\n1.0\n5.030092 -8.664420 0.000000\n5.030092 8.664420 0.000000\n0.000000 0.000000 57.327041\nTa Se\n1 6\ndirect\n0.000000 0.000000 0.000000 Ta\n0.000000 0.000000 0.250000 Se\n0.000000 0.000000 0.750000 Se\n0.246090 0.998302 0.000000 Se\n0.753910 0.001698 0.000000 Se\n0.998302 0.246090 0.000000 Se\n0.001698 0.753910 0.000000 Se\n","nsites":7,"nelements":2,"elements":["Ta","Se"],"chemical_system":"Se-Ta","density":0.21756634687335816,"density_atomic":0.001400854708170294,"volume":4996.94933327022,"volume_molar":429.8904607934488,"formula_full":"Ta1 Se6","formula_reduced":"TaSe6","formula_anonymous":"AB6","energy":-28.87334986,"energy_per_atom":-4.124764265714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-26.04134986,"band_gap":0.1612,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.9992878,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.336000Z","spacegroup":65},{"id":"mp-1097677","created_at":"2022-09-04T14:40:54.469316Z","structure_string":"Na1 Mg2 Cd1\n1.0\n-6.243948 6.313858 8.926340\n6.243948 -6.313858 8.926340\n6.243948 6.313858 -8.926340\nNa Mg Cd\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Na\n0.000000 0.254479 0.254479 Mg\n0.000000 0.745521 0.745521 Mg\n0.000000 0.500000 0.500000 Cd\n","nsites":4,"nelements":3,"elements":["Na","Mg","Cd"],"chemical_system":"Cd-Mg-Na","density":0.217072513164477,"density_atomic":0.0028416624417585573,"volume":1407.6267262499368,"volume_molar":211.92315707537767,"formula_full":"Na1 Mg2 Cd1","formula_reduced":"NaMg2Cd","formula_anonymous":"ABC2","energy":-1.66518687,"energy_per_atom":-0.4162967175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.66518687,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0013551,"is_theoretical":true,"updated_at":"2021-11-28T01:35:00.138000Z","spacegroup":71},{"id":"mp-1066989","created_at":"2022-09-04T14:48:05.537059Z","structure_string":"H2\n1.0\n1.312194 -2.252960 0.000000\n1.312194 2.252960 0.000000\n0.000000 0.000000 2.608958\nH\n2\ndirect\n0.582655 0.417345 0.000000 H\n0.417345 0.582655 0.000000 H\n","nsites":2,"nelements":1,"elements":["H"],"chemical_system":"H","density":0.2170027119837974,"density_atomic":0.12965264572492172,"volume":15.425832529814404,"volume_molar":4.644826741736463,"formula_full":"H2","formula_reduced":"H","formula_anonymous":"A","energy":-6.68052013,"energy_per_atom":-3.340260065,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-6.68052013,"band_gap":6.2332,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:38:26.242000Z","spacegroup":65},{"id":"mp-1214861","created_at":"2022-09-04T14:40:23.013384Z","structure_string":"Al2 H12\n1.0\n5.457904 2.715879 0.000000\n-5.457904 2.715879 0.000000\n0.000000 0.183274 17.209803\nAl H\n2 12\ndirect\n0.000000 0.500000 0.000000 Al\n0.500000 0.000000 0.500000 Al\n0.004693 0.132693 0.250095 H\n0.995307 0.867307 0.749905 H\n0.677706 0.284421 0.997488 H\n0.867307 0.995307 0.249905 H\n0.322294 0.715579 0.002512 H\n0.132693 0.004693 0.750095 H\n0.748348 0.498555 0.370855 H\n0.715579 0.322294 0.502512 H\n0.251652 0.501445 0.629145 H\n0.284421 0.677706 0.497488 H\n0.501445 0.251652 0.129145 H\n0.498555 0.748348 0.870855 H\n","nsites":14,"nelements":2,"elements":["Al","H"],"chemical_system":"Al-H","density":0.21499811998897975,"density_atomic":0.027440108955949342,"volume":510.20205577444085,"volume_molar":21.94648997082181,"formula_full":"Al2 H12","formula_reduced":"AlH6","formula_anonymous":"AB6","energy":-35.209635090000006,"energy_per_atom":-2.5149739350000004,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-33.06163509,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9983358,"is_theoretical":true,"updated_at":"2021-11-28T01:34:53.057000Z","spacegroup":15},{"id":"mp-1207304","created_at":"2022-09-04T14:45:22.019645Z","structure_string":"Lu2 Cu1 As3\n1.0\n11.173622 0.000000 0.000000\n0.000000 11.173622 0.000000\n0.000000 0.000000 39.489367\nLu Cu As\n2 1 3\ndirect\n0.500000 0.500000 0.245219 Lu\n0.500000 0.500000 0.754781 Lu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.694200 As\n0.500000 0.500000 0.305800 As\n0.500000 0.500000 -0.000000 As\n","nsites":6,"nelements":3,"elements":["Lu","Cu","As"],"chemical_system":"As-Cu-Lu","density":0.2149652499009311,"density_atomic":0.0012169791219851873,"volume":4930.240701428426,"volume_molar":494.8433914113852,"formula_full":"Lu2 Cu1 As3","formula_reduced":"Lu2CuAs3","formula_anonymous":"AB2C3","energy":-12.30353359,"energy_per_atom":-2.050588931666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-12.30353359,"band_gap":0.1320999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9656412,"is_theoretical":true,"updated_at":"2021-11-28T01:37:02.819000Z","spacegroup":123},{"id":"mp-1096231","created_at":"2022-09-04T14:43:07.690306Z","structure_string":"Li1 Mg2 Cu1\n1.0\n-5.444042 5.510813 7.695358\n5.444042 -5.510813 7.695358\n5.444042 5.510813 -7.695358\nLi Mg Cu\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.735261 0.000000 0.735261 Mg\n0.264739 0.000000 0.264739 Mg\n0.500000 0.000000 0.500000 Cu\n","nsites":4,"nelements":3,"elements":["Li","Mg","Cu"],"chemical_system":"Cu-Li-Mg","density":0.214152899119336,"density_atomic":0.00433145722597345,"volume":923.476740348288,"volume_molar":139.03267297408405,"formula_full":"Li1 Mg2 Cu1","formula_reduced":"LiMg2Cu","formula_anonymous":"ABC2","energy":-4.61967196,"energy_per_atom":-1.15491799,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-4.61967196,"band_gap":0.8963999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":8.4e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.595000Z","spacegroup":71},{"id":"mp-1093634","created_at":"2022-09-04T14:44:59.531857Z","structure_string":"Ba1 Sr1 Mg2\n1.0\n-6.954643 7.766033 9.824773\n6.954643 -7.766033 9.824773\n6.954643 7.766033 -9.824773\nBa Sr Mg\n1 1 2\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.000000 0.000000 Sr\n0.749882 0.000000 0.749882 Mg\n0.250118 0.000000 0.250118 Mg\n","nsites":4,"nelements":3,"elements":["Ba","Sr","Mg"],"chemical_system":"Ba-Mg-Sr","density":0.2140130914711982,"density_atomic":0.001884531504246206,"volume":2122.5434496516737,"volume_molar":319.55638557545876,"formula_full":"Ba1 Sr1 Mg2","formula_reduced":"BaSrMg2","formula_anonymous":"ABC2","energy":-1.15450105,"energy_per_atom":-0.2886252625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1.15450105,"band_gap":0.0103999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000913,"is_theoretical":true,"updated_at":"2021-11-28T01:36:49.632000Z","spacegroup":71},{"id":"mp-1209830","created_at":"2022-09-04T14:41:17.344370Z","structure_string":"P1 Br2\n1.0\n10.104816 0.000000 0.000000\n0.000000 10.104816 0.000000\n0.000000 0.000000 14.527105\nP Br\n1 2\ndirect\n0.500000 0.500000 0.500000 P\n0.500000 0.500000 0.079361 Br\n0.500000 0.500000 0.920639 Br\n","nsites":3,"nelements":2,"elements":["P","Br"],"chemical_system":"Br-P","density":0.21357482431456934,"density_atomic":0.002022485234085032,"volume":1483.3235612507174,"volume_molar":297.7594426158767,"formula_full":"P1 Br2","formula_reduced":"PBr2","formula_anonymous":"AB2","energy":-5.972461340000001,"energy_per_atom":-1.9908204466666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-4.90446134,"band_gap":1.7542,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":2.9999403,"is_theoretical":true,"updated_at":"2021-11-28T01:35:15.727000Z","spacegroup":123},{"id":"mp-1079812","created_at":"2022-09-04T14:41:36.660674Z","structure_string":"B9 N1\n1.0\n-7.029562 7.029562 4.385330\n7.029562 -7.029562 4.385330\n7.029562 7.029562 -4.385330\nB N\n9 1\ndirect\n0.000000 0.557441 0.557441 B\n0.000000 0.442559 0.442559 B\n0.442559 0.000000 0.442559 B\n0.557441 0.000000 0.557441 B\n0.658226 0.158226 0.500000 B\n0.341774 0.841774 0.500000 B\n0.841774 0.341774 0.500000 B\n0.158226 0.658226 0.500000 B\n0.000000 0.000000 0.000000 B\n0.500000 0.500000 0.000000 N\n","nsites":10,"nelements":2,"elements":["B","N"],"chemical_system":"B-N","density":0.21322970201285238,"density_atomic":0.011536689317600173,"volume":866.7998005930674,"volume_molar":52.19990409911384,"formula_full":"B9 N1","formula_reduced":"B9N","formula_anonymous":"AB9","energy":-46.10543408,"energy_per_atom":-4.610543408,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.74443408,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.2363621,"is_theoretical":false,"updated_at":"2021-11-28T01:35:28.540000Z","spacegroup":139},{"id":"mp-1206671","created_at":"2022-09-04T14:44:07.100632Z","structure_string":"Lu2 Se2 I2\n1.0\n10.250728 0.000000 0.000000\n0.000000 13.776492 0.000000\n0.000000 0.000000 42.139934\nLu Se I\n2 2 2\ndirect\n0.500000 0.500000 0.114470 Lu\n0.500000 0.500000 0.885530 Lu\n0.500000 0.500000 0.670397 Se\n0.500000 0.500000 0.329603 Se\n0.500000 0.500000 0.049139 I\n0.500000 0.500000 0.950861 I\n","nsites":6,"nelements":3,"elements":["Lu","Se","I"],"chemical_system":"I-Lu-Se","density":0.2125321898344925,"density_atomic":0.0010082402830233494,"volume":5950.962385680685,"volume_molar":597.2922190672415,"formula_full":"Lu2 Se2 I2","formula_reduced":"LuSeI","formula_anonymous":"ABC","energy":-13.133106520000002,"energy_per_atom":-2.188851086666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-11.43110652,"band_gap":0.0479000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.7916626,"is_theoretical":true,"updated_at":"2021-11-28T01:36:33.764000Z","spacegroup":47},{"id":"mp-1104326","created_at":"2022-09-04T14:46:00.299179Z","structure_string":"Ho2 V2 O8\n1.0\n-9.995653 9.995653 10.950731\n9.995653 -9.995653 10.950731\n9.995653 9.995653 -10.950731\nHo V O\n2 2 8\ndirect\n0.750000 0.250000 0.500000 Ho\n0.000000 0.000000 0.000000 Ho\n0.500000 0.500000 0.000000 V\n0.250000 0.750000 0.500000 V\n0.547076 0.476862 0.929786 O\n0.226862 0.797076 0.429786 O\n0.367290 0.797076 0.570214 O\n0.547076 0.617290 0.070214 O\n0.202924 0.773138 0.570214 O\n0.523138 0.452924 0.070214 O\n0.382710 0.452924 0.929786 O\n0.202924 0.632710 0.429786 O\n","nsites":12,"nelements":3,"elements":["Ho","V","O"],"chemical_system":"Ho-O-V","density":0.21237778961738732,"density_atomic":0.002741926453734511,"volume":4376.485001505408,"volume_molar":219.63173927578646,"formula_full":"Ho2 V2 O8","formula_reduced":"HoVO4","formula_anonymous":"ABC4","energy":-70.50675672,"energy_per_atom":-5.87556306,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-61.61075672,"band_gap":0.8788999999999998,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":4.6089358,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.972000Z","spacegroup":141}]}