{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10172","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_theoretical&page=10170","results":[{"id":"mp-800289","created_at":"2022-09-04T14:40:32.610238Z","structure_string":"V8 O12 F4\n1.0\n5.560150 0.000000 0.000000\n-2.379770 5.086364 0.000000\n-1.112789 -2.720508 9.391381\nV O F\n8 12 4\ndirect\n0.762456 0.313910 0.974709 V\n0.000000 0.500000 0.500000 V\n0.127001 0.143967 0.749392 V\n0.872999 0.856033 0.250608 V\n0.389285 0.373128 0.250591 V\n0.237544 0.686090 0.025291 V\n0.500000 0.000000 0.500000 V\n0.610715 0.626872 0.749409 V\n0.019528 0.713995 0.595422 O\n0.739179 0.052636 0.903826 O\n0.980472 0.286005 0.404578 O\n0.475415 0.783057 0.403977 O\n0.423996 0.624242 0.650645 O\n0.576004 0.375758 0.349355 O\n0.826410 0.644160 0.844085 O\n0.761913 0.449344 0.095089 O\n0.260821 0.947364 0.096174 O\n0.524585 0.216943 0.596023 O\n0.238087 0.550656 0.904911 O\n0.173590 0.355840 0.155915 O\n0.073871 0.865276 0.353043 F\n0.678427 0.874358 0.148690 F\n0.926129 0.134724 0.646957 F\n0.321573 0.125642 0.851310 F\n","nsites":24,"nelements":3,"elements":["V","O","F"],"chemical_system":"F-O-V","density":4.223406500836012,"density_atomic":0.09036241663856405,"volume":265.59714638881735,"volume_molar":6.664430837532432,"formula_full":"V8 O12 F4","formula_reduced":"V2O3F","formula_anonymous":"AB2C3","energy":-94.11371957,"energy_per_atom":-3.921404982083333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.42171957,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0056506,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.273000Z","spacegroup":2},{"id":"mp-866100","created_at":"2022-09-04T14:40:32.612402Z","structure_string":"Er2 Cu1 Os1\n1.0\n0.000000 3.396830 3.396830\n3.396830 0.000000 3.396830\n3.396830 3.396830 0.000000\nEr Cu Os\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Er\n0.750000 0.750000 0.750000 Er\n0.500000 0.500000 0.500000 Cu\n0.000000 0.000000 0.000000 Os\n","nsites":4,"nelements":3,"elements":["Er","Cu","Os"],"chemical_system":"Cu-Er-Os","density":12.462124440138949,"density_atomic":0.05102800135516471,"volume":78.38833373384998,"volume_molar":11.801639492177523,"formula_full":"Er2 Cu1 Os1","formula_reduced":"Er2CuOs","formula_anonymous":"ABC2","energy":-25.70207863,"energy_per_atom":-6.4255196575,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-25.70207863,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017158,"is_theoretical":true,"updated_at":"2021-11-28T01:34:56.043000Z","spacegroup":225},{"id":"mp-1221047","created_at":"2022-09-04T14:40:32.618976Z","structure_string":"Na1 Er1 Mo2 O8\n1.0\n-2.613984 2.613984 5.675645\n2.613984 -2.613984 5.675645\n2.613984 2.613984 -5.675645\nNa Er Mo O\n1 1 2 8\ndirect\n0.000000 0.000000 0.000000 Na\n0.750000 0.250000 0.500000 Er\n0.500000 0.500000 0.000000 Mo\n0.250000 0.750000 0.500000 Mo\n0.443983 0.344444 0.608428 O\n0.736016 0.835555 0.391572 O\n0.578878 0.667827 0.583419 O\n0.084408 0.995460 0.416581 O\n0.332173 0.915592 0.911051 O\n0.004540 0.421122 0.088949 O\n0.164445 0.556017 0.900461 O\n0.655556 0.263984 0.099539 O\n","nsites":12,"nelements":4,"elements":["Na","Er","Mo","O"],"chemical_system":"Er-Mo-Na-O","density":5.460642728979947,"density_atomic":0.07735710018511688,"volume":155.12473931008003,"volume_molar":7.784858462363394,"formula_full":"Na1 Er1 Mo2 O8","formula_reduced":"NaEr(MoO4)2","formula_anonymous":"ABC2D8","energy":-97.32337211,"energy_per_atom":-8.110281009166666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-85.42337211,"band_gap":3.2021,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001905,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.101000Z","spacegroup":82},{"id":"mp-1093720","created_at":"2022-09-04T14:40:32.638787Z","structure_string":"Al2 Tc1 Rh1\n1.0\n-4.828817 5.276156 7.432404\n4.828817 -5.276156 7.432404\n4.828817 5.276156 -7.432404\nAl Tc Rh\n2 1 1\ndirect\n0.000000 0.253024 0.253024 Al\n0.000000 0.746976 0.746976 Al\n0.000000 0.000000 0.000000 Tc\n0.000000 0.500000 0.500000 Rh\n","nsites":4,"nelements":3,"elements":["Al","Tc","Rh"],"chemical_system":"Al-Rh-Tc","density":0.5587502331743117,"density_atomic":0.00528095317514309,"volume":757.4390204457017,"volume_molar":114.03510995601333,"formula_full":"Al2 Tc1 Rh1","formula_reduced":"Al2TcRh","formula_anonymous":"ABC2","energy":-15.08549431,"energy_per_atom":-3.7713735775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.08549431,"band_gap":0.0192999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000157,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.570000Z","spacegroup":71},{"id":"mp-1094185","created_at":"2022-09-04T14:40:32.645331Z","structure_string":"Hf1 Mg3\n1.0\n-2.226353 2.226353 4.484620\n2.226353 -2.226353 4.484620\n2.226353 2.226353 -4.484620\nHf Mg\n1 3\ndirect\n0.000000 0.000000 0.000000 Hf\n0.500000 0.500000 0.000000 Mg\n0.250000 0.750000 0.500000 Mg\n0.750000 0.250000 0.500000 Mg\n","nsites":4,"nelements":2,"elements":["Hf","Mg"],"chemical_system":"Hf-Mg","density":4.695148331138621,"density_atomic":0.0449869241247661,"volume":88.91472528565093,"volume_molar":13.386424782673028,"formula_full":"Hf1 Mg3","formula_reduced":"HfMg3","formula_anonymous":"AB3","energy":-13.75276652,"energy_per_atom":-3.43819163,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-13.75276652,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0107599,"is_theoretical":true,"updated_at":"2021-11-28T01:34:51.624000Z","spacegroup":139},{"id":"mp-714969","created_at":"2022-09-04T14:40:32.646791Z","structure_string":"Mo4 O8\n1.0\n0.000000 4.464094 4.715940\n4.354484 0.000000 4.715940\n4.354484 4.464094 0.000000\nMo O\n4 8\ndirect\n0.125000 0.125000 0.625000 Mo\n0.625000 0.125000 0.125000 Mo\n0.125000 0.625000 0.125000 Mo\n0.125000 0.125000 0.125000 Mo\n0.344932 0.356160 0.363614 O\n0.356160 0.344932 0.935294 O\n0.905068 0.893840 0.886386 O\n0.314706 0.886386 0.893840 O\n0.893840 0.905068 0.314706 O\n0.886386 0.314706 0.905068 O\n0.935294 0.363614 0.356160 O\n0.363614 0.935294 0.344932 O\n","nsites":12,"nelements":2,"elements":["Mo","O"],"chemical_system":"Mo-O","density":4.634928777999212,"density_atomic":0.06545049708922994,"volume":183.3446732060746,"volume_molar":9.20106191369318,"formula_full":"Mo4 O8","formula_reduced":"MoO2","formula_anonymous":"AB2","energy":-104.47711355,"energy_per_atom":-8.706426129166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.17311355,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0000444,"is_theoretical":true,"updated_at":"2021-11-28T01:35:00.056000Z","spacegroup":141},{"id":"mp-1197587","created_at":"2022-09-04T14:40:32.649309Z","structure_string":"Sr2 Re6 Se8 O22\n1.0\n9.031206 0.000000 0.000000\n3.695625 9.003040 0.000000\n2.112303 3.666056 10.742754\nSr Re Se O\n2 6 8 22\ndirect\n0.951941 0.304248 0.947263 Sr\n0.048059 0.695752 0.052737 Sr\n0.732592 0.503759 0.652145 Re\n0.267408 0.496241 0.347855 Re\n0.668441 0.597212 0.295781 Re\n0.331559 0.402788 0.704219 Re\n0.322690 0.781872 0.475175 Re\n0.677310 0.218128 0.524825 Re\n0.848110 0.385993 0.460836 Se\n0.151890 0.614007 0.539164 Se\n0.376852 0.739400 0.269213 Se\n0.623148 0.260600 0.730787 Se\n0.410278 0.626127 0.694531 Se\n0.589722 0.373873 0.305469 Se\n0.618980 0.745649 0.441641 Se\n0.381020 0.254351 0.558359 Se\n0.732742 0.654069 0.698084 O\n0.267258 0.345931 0.301916 O\n0.775818 0.665809 0.163229 O\n0.224182 0.334191 0.836771 O\n0.210931 0.971173 0.462598 O\n0.789069 0.028827 0.537402 O\n0.569768 0.502019 0.988933 O\n0.430232 0.497981 0.011067 O\n0.030960 0.445020 0.054957 O\n0.969040 0.554980 0.945043 O\n0.772703 0.091662 0.069586 O\n0.227297 0.908338 0.930414 O\n0.204102 0.101184 0.100844 O\n0.795898 0.898816 0.899156 O\n0.904118 0.345031 0.722494 O\n0.095882 0.654969 0.277506 O\n0.843339 0.152541 0.133936 O\n0.156661 0.847459 0.866064 O\n0.286105 0.144464 0.145966 O\n0.713895 0.855536 0.854034 O\n0.629239 0.087439 0.113956 O\n0.370761 0.912561 0.886044 O\n","nsites":38,"nelements":4,"elements":["Sr","Re","Se","O"],"chemical_system":"O-Re-Se-Sr","density":4.327122482189943,"density_atomic":0.043504385387085454,"volume":873.4751603060351,"volume_molar":13.842606225596075,"formula_full":"Sr2 Re6 Se8 O22","formula_reduced":"SrRe3Se4O11","formula_anonymous":"AB3C4D11","energy":-241.00135899,"energy_per_atom":-6.342141026052632,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-237.22535899,"band_gap":0.0036,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0,"is_theoretical":true,"updated_at":"2021-11-28T01:35:05.520000Z","spacegroup":2},{"id":"mp-1221938","created_at":"2022-09-04T14:40:32.665180Z","structure_string":"Mn6 Ga1 Ge1\n1.0\n2.584573 -4.476612 0.000000\n2.584573 4.476612 0.000000\n0.000000 0.000000 4.174339\nMn Ga Ge\n6 1 1\ndirect\n0.676261 0.838131 0.000000 Mn\n0.161869 0.838131 0.000000 Mn\n0.161869 0.323739 0.000000 Mn\n0.318556 0.159278 0.500000 Mn\n0.840722 0.159278 0.500000 Mn\n0.840722 0.681444 0.500000 Mn\n0.333333 0.666667 0.500000 Ga\n0.666667 0.333333 0.000000 Ge\n","nsites":8,"nelements":3,"elements":["Mn","Ga","Ge"],"chemical_system":"Ga-Ge-Mn","density":8.113852241925539,"density_atomic":0.08281976965142274,"volume":96.59529401821477,"volume_molar":7.271380716640942,"formula_full":"Mn6 Ga1 Ge1","formula_reduced":"Mn6GaGe","formula_anonymous":"ABC6","energy":-62.71765605,"energy_per_atom":-7.83970700625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-62.71765605,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.1800073,"is_theoretical":true,"updated_at":"2021-11-28T01:34:52.562000Z","spacegroup":187},{"id":"mp-1246959","created_at":"2022-09-04T14:40:32.669776Z","structure_string":"Mn8 Pb12 N16\n1.0\n7.073151 0.000000 0.000000\n0.000000 8.789357 0.000000\n0.000000 0.000000 10.947226\nMn Pb N\n8 12 16\ndirect\n0.750000 0.500000 0.698186 Mn\n0.750000 0.000000 0.801814 Mn\n0.250000 0.500000 0.301814 Mn\n0.250000 0.000000 0.198186 Mn\n0.657704 0.250000 0.750000 Mn\n0.842296 0.750000 0.750000 Mn\n0.342296 0.750000 0.250000 Mn\n0.157704 0.250000 0.250000 Mn\n0.567457 0.166534 0.443591 Pb\n0.932543 0.833466 0.443591 Pb\n0.567457 0.333466 0.056409 Pb\n0.932543 0.666534 0.056409 Pb\n0.432543 0.833466 0.556409 Pb\n0.067457 0.166534 0.556409 Pb\n0.432543 0.666534 0.943591 Pb\n0.067457 0.333466 0.943591 Pb\n0.750000 0.500000 0.309146 Pb\n0.750000 0.000000 0.190854 Pb\n0.250000 0.500000 0.690854 Pb\n0.250000 0.000000 0.809146 Pb\n0.808546 0.317323 0.631786 N\n0.691454 0.682677 0.631786 N\n0.808546 0.182677 0.868214 N\n0.691454 0.817323 0.868214 N\n0.191454 0.682677 0.368214 N\n0.308546 0.317323 0.368214 N\n0.191454 0.817323 0.131786 N\n0.308546 0.182677 0.131786 N\n0.562500 0.438074 0.794032 N\n0.937500 0.561926 0.794032 N\n0.562500 0.061926 0.705968 N\n0.937500 0.938074 0.705968 N\n0.437500 0.561926 0.205968 N\n0.062500 0.438074 0.205968 N\n0.437500 0.938074 0.294032 N\n0.062500 0.061926 0.294032 N\n","nsites":36,"nelements":3,"elements":["Mn","Pb","N"],"chemical_system":"Mn-N-Pb","density":7.685765449258219,"density_atomic":0.052896676048763955,"volume":680.5720640520515,"volume_molar":11.384724352903307,"formula_full":"Mn8 Pb12 N16","formula_reduced":"Mn2Pb3N4","formula_anonymous":"A2B3C4","energy":-248.56800621,"energy_per_atom":-6.904666839166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-242.79200621,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0467104,"is_theoretical":true,"updated_at":"2021-11-28T01:34:57.941000Z","spacegroup":52},{"id":"mp-1216864","created_at":"2022-09-04T14:40:32.674370Z","structure_string":"V4 P2 H16 N4 O16\n1.0\n0.015263 -0.020637 5.755903\n8.731142 0.000355 0.022108\n0.000356 8.720597 -0.029554\nV P H N O\n4 2 16 4 16\ndirect\n0.004781 0.008489 0.995868 V\n0.008454 0.490620 0.495421 V\n0.009496 0.871143 0.371523 V\n0.009509 0.628208 0.870761 V\n0.016721 0.135198 0.635876 P\n0.016666 0.363360 0.134561 P\n0.567043 0.566839 0.216918 H\n0.558596 0.428365 0.781881 H\n0.562153 0.784877 0.568903 H\n0.563211 0.219565 0.430557 H\n0.437323 0.739961 0.245878 H\n0.427677 0.255625 0.754930 H\n0.437661 0.757263 0.741927 H\n0.427087 0.247948 0.257306 H\n0.432538 0.653875 0.067949 H\n0.428849 0.342673 0.932763 H\n0.427581 0.935257 0.655270 H\n0.433460 0.070493 0.343911 H\n0.679635 0.727698 0.140862 H\n0.676715 0.269376 0.857734 H\n0.678961 0.862810 0.728336 H\n0.677113 0.145776 0.269569 H\n0.528737 0.670973 0.167837 N\n0.522441 0.324910 0.832243 N\n0.526043 0.835487 0.672444 N\n0.524948 0.170940 0.326220 N\n0.300284 0.867889 0.363479 O\n0.280243 0.127635 0.637047 O\n0.300365 0.635816 0.868762 O\n0.280161 0.362913 0.129369 O\n0.292072 0.496001 0.498571 O\n0.917535 0.009341 0.518743 O\n0.917636 0.489163 0.016583 O\n0.897472 0.693577 0.417503 O\n0.910525 0.288212 0.580366 O\n0.896313 0.570467 0.696493 O\n0.911057 0.407975 0.290829 O\n0.287741 0.002932 0.998737 O\n0.892032 0.926428 0.195968 O\n0.904626 0.095750 0.792382 O\n0.893502 0.807545 0.914046 O\n0.903433 0.210627 0.083675 O\n","nsites":42,"nelements":5,"elements":["V","P","H","N","O"],"chemical_system":"H-N-O-P-V","density":2.250137177270788,"density_atomic":0.09583557423216511,"volume":438.250621822889,"volume_molar":6.283826030416585,"formula_full":"V4 P2 H16 N4 O16","formula_reduced":"V2PH8(NO4)2","formula_anonymous":"AB2C2D8E8","energy":-281.1614292,"energy_per_atom":-6.694319742857142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-261.9254292,"band_gap":2.3106,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0008447,"is_theoretical":true,"updated_at":"2021-11-28T01:35:01.706000Z","spacegroup":1},{"id":"mp-1232273","created_at":"2022-09-04T14:40:32.759646Z","structure_string":"Sm2 S4\n1.0\n3.930341 0.000000 0.000000\n0.000000 3.930341 0.000000\n0.000000 0.000000 8.124105\nSm S\n2 4\ndirect\n0.000000 0.500000 0.725570 Sm\n0.500000 0.000000 0.274430 Sm\n0.000000 0.000000 0.000000 S\n0.500000 0.500000 0.000000 S\n0.000000 0.500000 0.366891 S\n0.500000 0.000000 0.633109 S\n","nsites":6,"nelements":2,"elements":["Sm","S"],"chemical_system":"S-Sm","density":5.676101474350517,"density_atomic":0.04780961638080332,"volume":125.49776497284635,"volume_molar":12.596086762197972,"formula_full":"Sm2 S4","formula_reduced":"SmS2","formula_anonymous":"AB2","energy":-37.99697643,"energy_per_atom":-6.332829404999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-35.98497643,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.89e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:03.338000Z","spacegroup":129},{"id":"mp-866206","created_at":"2022-09-04T14:40:32.840872Z","structure_string":"Yb2 Ag1 Rh1\n1.0\n0.000000 3.479824 3.479824\n3.479824 0.000000 3.479824\n3.479824 3.479824 0.000000\nYb Ag Rh\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Yb\n0.750000 0.750000 0.750000 Yb\n0.500000 0.500000 0.500000 Ag\n0.000000 0.000000 0.000000 Rh\n","nsites":4,"nelements":3,"elements":["Yb","Ag","Rh"],"chemical_system":"Ag-Rh-Yb","density":10.972065062874274,"density_atomic":0.047463324933885755,"volume":84.27559606436796,"volume_molar":12.687987553313148,"formula_full":"Yb2 Ag1 Rh1","formula_reduced":"Yb2AgRh","formula_anonymous":"ABC2","energy":-15.3333922,"energy_per_atom":-3.83334805,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.3333922,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.11e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:03.133000Z","spacegroup":225}]}