{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-updated_at&page=12167","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-updated_at&page=12165","results":[{"id":"mp-642810","created_at":"2022-09-04T14:39:21.083016Z","structure_string":"H4 O4 F4\n1.0\n4.360338 0.000000 0.000000\n0.000000 5.154395 0.000000\n0.000000 0.000000 5.781672\nH O F\n4 4 4\ndirect\n0.394186 0.529778 0.275494 H\n0.105814 0.470222 0.775494 H\n0.894186 0.970222 0.724506 H\n0.605814 0.029778 0.224506 H\n0.636322 0.869953 0.318045 O\n0.863678 0.130047 0.818045 O\n0.136322 0.630047 0.681955 O\n0.363678 0.369953 0.181955 O\n0.887033 0.752269 0.187436 F\n0.612967 0.247731 0.687436 F\n0.387033 0.747731 0.812564 F\n0.112967 0.252269 0.312564 F\n","nsites":12,"nelements":3,"elements":["H","O","F"],"chemical_system":"F-H-O","density":1.8404734870856585,"density_atomic":0.09234852073356006,"volume":129.94252538838037,"volume_molar":6.521101488322503,"formula_full":"H4 O4 F4","formula_reduced":"HOF","formula_anonymous":"ABC","energy":-50.28487605,"energy_per_atom":-4.1904063375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.68887605,"band_gap":3.1825,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.45e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.934000Z","spacegroup":19},{"id":"mp-1346989","created_at":"2022-09-04T14:39:38.234801Z","structure_string":"Y6 Ni6 O18\n1.0\n3.090454 -5.352824 0.000000\n3.090454 5.352824 0.000000\n0.000000 0.000000 11.359736\nY Ni O\n6 6 18\ndirect\n0.666667 0.333333 0.233417 Y\n0.333333 0.666667 0.733417 Y\n0.666667 0.333333 0.733417 Y\n0.333333 0.666667 0.233417 Y\n0.000000 0.000000 0.776914 Y\n0.000000 0.000000 0.276914 Y\n0.667326 0.000000 0.501431 Ni\n0.667326 0.667326 0.001431 Ni\n0.000000 0.332674 0.001431 Ni\n0.000000 0.667326 0.501431 Ni\n0.332674 0.332674 0.501431 Ni\n0.332674 0.000000 0.001431 Ni\n0.666667 0.333333 0.019186 O\n0.333333 0.666667 0.519186 O\n0.666667 0.333333 0.519186 O\n0.333333 0.666667 0.019186 O\n0.000000 0.000000 0.980398 O\n0.000000 0.000000 0.480398 O\n0.357284 0.000000 0.838114 O\n0.357284 0.357284 0.338114 O\n0.000000 0.642716 0.338114 O\n0.000000 0.357284 0.838114 O\n0.642716 0.642716 0.838114 O\n0.642716 0.000000 0.338114 O\n0.309477 0.000000 0.164614 O\n0.309477 0.309477 0.664614 O\n0.000000 0.690523 0.664614 O\n0.000000 0.309477 0.164614 O\n0.690523 0.690523 0.164614 O\n0.690523 0.000000 0.664614 O\n","nsites":30,"nelements":3,"elements":["Y","Ni","O"],"chemical_system":"Ni-O-Y","density":5.185134837052863,"density_atomic":0.07982111182712993,"volume":375.84041756987244,"volume_molar":7.544546326343164,"formula_full":"Y6 Ni6 O18","formula_reduced":"YNiO3","formula_anonymous":"ABC3","energy":-234.6572924,"energy_per_atom":-7.821909746666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-207.0452924,"band_gap":0.0064999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":6.0011188,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.928000Z","spacegroup":185},{"id":"mp-1226292","created_at":"2022-09-04T14:39:38.648650Z","structure_string":"Cr4 Se3 S3\n1.0\n5.833658 -3.072910 0.000000\n5.833658 3.072910 0.000000\n4.214987 0.000000 5.070329\nCr Se S\n4 3 3\ndirect\n0.994019 0.994019 0.994019 Cr\n0.508944 0.508944 0.508944 Cr\n0.324585 0.324585 0.324585 Cr\n0.663731 0.663731 0.663731 Cr\n0.749437 0.411705 0.087299 Se\n0.411705 0.087299 0.749437 Se\n0.087299 0.749437 0.411705 Se\n0.263964 0.591053 0.905264 S\n0.591053 0.905264 0.263964 S\n0.905264 0.263964 0.591053 S\n","nsites":10,"nelements":3,"elements":["Cr","Se","S"],"chemical_system":"Cr-S-Se","density":4.942391024944994,"density_atomic":0.055010179018172775,"volume":181.78453839782034,"volume_molar":10.94732078223299,"formula_full":"Cr4 Se3 S3","formula_reduced":"Cr4(SeS)3","formula_anonymous":"A3B3C4","energy":-70.49789774999999,"energy_per_atom":-7.049789774999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-67.57289775,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.927000Z","spacegroup":146},{"id":"mp-572298","created_at":"2022-09-04T14:39:47.955395Z","structure_string":"Cs4 K2 Mn6 F24\n1.0\n3.874122 6.713905 0.000000\n-3.874122 6.713905 0.000000\n0.000000 4.190331 12.268537\nCs K Mn F\n4 2 6 24\ndirect\n0.904503 0.474981 0.677451 Cs\n0.095497 0.525019 0.322549 Cs\n0.525019 0.095497 0.822549 Cs\n0.474981 0.904503 0.177451 Cs\n0.227925 0.772075 0.750000 K\n0.772075 0.227925 0.250000 K\n0.500000 0.000000 0.500000 Mn\n0.000000 0.500000 0.000000 Mn\n0.000000 0.000000 0.500000 Mn\n0.000000 0.000000 0.000000 Mn\n0.500000 0.500000 0.500000 Mn\n0.500000 0.500000 0.000000 Mn\n0.895276 0.962021 0.648018 F\n0.513477 0.892605 0.647631 F\n0.261956 0.412157 0.029843 F\n0.681821 0.215888 0.028749 F\n0.892605 0.513477 0.147631 F\n0.107395 0.486523 0.852369 F\n0.486523 0.107395 0.352369 F\n0.784112 0.318179 0.471251 F\n0.104724 0.037979 0.351982 F\n0.587843 0.738044 0.470157 F\n0.453874 0.511459 0.146780 F\n0.412157 0.261956 0.529843 F\n0.511459 0.453874 0.646780 F\n0.821474 0.929100 0.463846 F\n0.178526 0.070900 0.536154 F\n0.546126 0.488541 0.853220 F\n0.929100 0.821474 0.963846 F\n0.488541 0.546126 0.353220 F\n0.738044 0.587843 0.970157 F\n0.962021 0.895276 0.148018 F\n0.070900 0.178526 0.036154 F\n0.318179 0.784112 0.971251 F\n0.037979 0.104724 0.851982 F\n0.215888 0.681821 0.528749 F\n","nsites":36,"nelements":4,"elements":["Cs","K","Mn","F"],"chemical_system":"Cs-F-K-Mn","density":3.6306063158153865,"density_atomic":0.05640677152301535,"volume":638.221245924545,"volume_molar":10.676272719389404,"formula_full":"Cs4 K2 Mn6 F24","formula_reduced":"Cs2KMn3F12","formula_anonymous":"AB2C3D12","energy":-213.31174405,"energy_per_atom":-5.925326223611111,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-192.21574405,"band_gap":0.8101999999999999,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":24.003742,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.927000Z","spacegroup":15},{"id":"mp-557626","created_at":"2022-09-04T14:39:07.799526Z","structure_string":"Gd8 Ti4 O20\n1.0\n3.770939 0.000000 0.000000\n0.000000 10.563077 0.000000\n0.000000 0.000000 11.417061\nGd Ti O\n8 4 20\ndirect\n0.750000 0.363214 0.443918 Gd\n0.250000 0.636786 0.556082 Gd\n0.750000 0.888075 0.722675 Gd\n0.750000 0.388075 0.777325 Gd\n0.250000 0.111925 0.277325 Gd\n0.250000 0.611925 0.222675 Gd\n0.750000 0.863214 0.056082 Gd\n0.250000 0.136786 0.943918 Gd\n0.250000 0.176912 0.620714 Ti\n0.750000 0.323088 0.120714 Ti\n0.750000 0.823088 0.379286 Ti\n0.250000 0.676912 0.879286 Ti\n0.750000 0.239381 0.270005 O\n0.250000 0.260619 0.770005 O\n0.250000 0.224119 0.459071 O\n0.750000 0.006483 0.895687 O\n0.750000 0.987906 0.344398 O\n0.250000 0.493517 0.395687 O\n0.750000 0.506483 0.604313 O\n0.750000 0.775881 0.540929 O\n0.250000 0.765165 0.382132 O\n0.750000 0.734835 0.882132 O\n0.750000 0.275881 0.959071 O\n0.750000 0.487906 0.155602 O\n0.250000 0.265165 0.117868 O\n0.250000 0.012094 0.655602 O\n0.750000 0.234835 0.617868 O\n0.250000 0.993517 0.104313 O\n0.750000 0.739381 0.229995 O\n0.250000 0.724119 0.040929 O\n0.250000 0.512094 0.844398 O\n0.250000 0.760619 0.729995 O\n","nsites":32,"nelements":3,"elements":["Gd","Ti","O"],"chemical_system":"Gd-O-Ti","density":6.4609233834758495,"density_atomic":0.07036483993871652,"volume":454.77258283924255,"volume_molar":8.558451586395872,"formula_full":"Gd8 Ti4 O20","formula_reduced":"Gd2TiO5","formula_anonymous":"AB2C5","energy":-365.65820978,"energy_per_atom":-11.426819055625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-351.91820978,"band_gap":2.8111000000000006,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.925000Z","spacegroup":62},{"id":"mp-1228109","created_at":"2022-09-04T14:39:25.694619Z","structure_string":"Ba8 Li13 Ga1 Sb12\n1.0\n2.487775 9.155265 0.000000\n-2.487775 9.155265 0.000000\n0.000000 2.572087 21.049169\nBa Li Ga Sb\n8 13 1 12\ndirect\n0.117335 0.117335 0.959639 Ba\n0.614519 0.614519 0.454159 Ba\n0.387385 0.387385 0.541422 Ba\n0.884071 0.884071 0.044241 Ba\n0.566910 0.566910 0.669161 Ba\n0.069523 0.069523 0.172288 Ba\n0.928338 0.928338 0.830884 Ba\n0.431036 0.431036 0.327505 Ba\n0.887092 0.887092 0.658284 Li\n0.383836 0.383836 0.158982 Li\n0.617154 0.617154 0.841591 Li\n0.115930 0.115930 0.340862 Li\n0.187817 0.187817 0.544737 Li\n0.690230 0.690230 0.045707 Li\n0.309637 0.309637 0.955084 Li\n0.811150 0.811150 0.452504 Li\n0.750303 0.750303 0.753238 Li\n0.249955 0.249955 0.248948 Li\n0.741024 0.741024 0.173268 Li\n0.259238 0.259238 0.829557 Li\n0.758915 0.758915 0.326562 Li\n0.240605 0.240605 0.672151 Ga\n0.748825 0.748825 0.598150 Sb\n0.249348 0.249348 0.091009 Sb\n0.750449 0.750449 0.904736 Sb\n0.250487 0.250487 0.412636 Sb\n0.023415 0.023415 0.563147 Sb\n0.523698 0.523698 0.060769 Sb\n0.478095 0.478095 0.935550 Sb\n0.975931 0.975931 0.438694 Sb\n0.371694 0.371694 0.724667 Sb\n0.875843 0.875843 0.227214 Sb\n0.125690 0.125690 0.768706 Sb\n0.624519 0.624519 0.273943 Sb\n","nsites":34,"nelements":4,"elements":["Ba","Li","Ga","Sb"],"chemical_system":"Ba-Ga-Li-Sb","density":4.710010245706101,"density_atomic":0.03545944612391914,"volume":958.841824014429,"volume_molar":16.983177737617766,"formula_full":"Ba8 Li13 Ga1 Sb12","formula_reduced":"Ba8Li13GaSb12","formula_anonymous":"AB8C12D13","energy":-123.22756277000002,"energy_per_atom":-3.6243400814705886,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-120.92356277,"band_gap":0.7191000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0180241,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.925000Z","spacegroup":8},{"id":"mp-1239181","created_at":"2022-09-04T14:39:15.884144Z","structure_string":"Rb4 Cr8 S16\n1.0\n6.003560 0.000000 0.000000\n0.000000 6.947412 0.000000\n0.000000 0.000000 15.973442\nRb Cr S\n4 8 16\ndirect\n0.341481 0.000000 0.000000 Rb\n0.658519 0.500000 0.500000 Rb\n0.038105 0.000000 0.500000 Rb\n0.961895 0.500000 0.000000 Rb\n0.983922 0.000000 0.247755 Cr\n0.983922 0.000000 0.752245 Cr\n0.016078 0.500000 0.252245 Cr\n0.016078 0.500000 0.747755 Cr\n0.500000 0.250000 0.250000 Cr\n0.500000 0.750000 0.750000 Cr\n0.500000 0.750000 0.250000 Cr\n0.500000 0.250000 0.750000 Cr\n0.836355 0.249768 0.332636 S\n0.836355 0.750232 0.667364 S\n0.163645 0.749768 0.167364 S\n0.163645 0.250232 0.832636 S\n0.163645 0.250232 0.167364 S\n0.163645 0.749768 0.832636 S\n0.836355 0.750232 0.332636 S\n0.836355 0.249768 0.667364 S\n0.667624 0.000000 0.166006 S\n0.667624 0.000000 0.833994 S\n0.332376 0.500000 0.333994 S\n0.332376 0.500000 0.666006 S\n0.331893 0.000000 0.329441 S\n0.331893 0.000000 0.670559 S\n0.668107 0.500000 0.170559 S\n0.668107 0.500000 0.829441 S\n","nsites":28,"nelements":3,"elements":["Rb","Cr","S"],"chemical_system":"Cr-Rb-S","density":3.167548138074114,"density_atomic":0.042026924747278115,"volume":666.2395635267943,"volume_molar":14.32924439799756,"formula_full":"Rb4 Cr8 S16","formula_reduced":"Rb(CrS2)2","formula_anonymous":"AB2C4","energy":-178.73392408,"energy_per_atom":-6.383354431428572,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.68592408,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0001159,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.924000Z","spacegroup":59},{"id":"mp-1205791","created_at":"2022-09-04T14:39:44.017455Z","structure_string":"Ho4 Ge4 Ru2\n1.0\n2.146319 5.368404 0.000000\n-2.146319 5.368404 0.000000\n0.000000 4.813061 8.960377\nHo Ge Ru\n4 4 2\ndirect\n0.998990 0.998990 0.327843 Ho\n0.001010 0.001010 0.672157 Ho\n0.816179 0.816179 0.110001 Ho\n0.183821 0.183821 0.889999 Ho\n0.645022 0.645022 0.432576 Ge\n0.354978 0.354978 0.567424 Ge\n0.511897 0.511897 0.124594 Ge\n0.488103 0.488103 0.875406 Ge\n0.728576 0.728576 0.627180 Ru\n0.271424 0.271424 0.372820 Ru\n","nsites":10,"nelements":3,"elements":["Ho","Ge","Ru"],"chemical_system":"Ge-Ho-Ru","density":9.267543366151324,"density_atomic":0.04842886159621626,"volume":206.48843830723658,"volume_molar":12.435024407987546,"formula_full":"Ho4 Ge4 Ru2","formula_reduced":"Ho2Ge2Ru","formula_anonymous":"AB2C2","energy":-63.37860998,"energy_per_atom":-6.337860998,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-63.37860998,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0145636,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.922000Z","spacegroup":12},{"id":"mp-1202143","created_at":"2022-09-04T14:39:23.992560Z","structure_string":"Ce4 Mg4 N24 O96\n1.0\n12.506449 -0.000000 -0.000000\n0.000000 12.506449 -0.000000\n-0.000000 0.000000 12.506449\nCe Mg N O\n4 4 24 96\ndirect\n0.500000 0.500000 -0.000000 Ce\n0.500000 0.000000 0.500000 Ce\n0.000000 0.500000 0.500000 Ce\n0.000000 0.000000 -0.000000 Ce\n0.000000 0.000000 0.500000 Mg\n0.000000 0.500000 -0.000000 Mg\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.331563 0.426834 0.156152 N\n0.668437 0.926834 0.343848 N\n0.168437 0.573166 0.656152 N\n0.831563 0.073166 0.843848 N\n0.156152 0.331563 0.426834 N\n0.343848 0.668437 0.926834 N\n0.656152 0.168437 0.573166 N\n0.843848 0.831563 0.073166 N\n0.426834 0.156152 0.331563 N\n0.926834 0.343848 0.668437 N\n0.573166 0.656152 0.168437 N\n0.073166 0.843848 0.831563 N\n0.668437 0.573166 0.843848 N\n0.331563 0.073166 0.656152 N\n0.831563 0.426834 0.343848 N\n0.168437 0.926834 0.156152 N\n0.843848 0.668437 0.573166 N\n0.656152 0.331563 0.073166 N\n0.343848 0.831563 0.426834 N\n0.156152 0.168437 0.926834 N\n0.573166 0.843848 0.668437 N\n0.073166 0.656152 0.331563 N\n0.426834 0.343848 0.831563 N\n0.926834 0.156152 0.168437 N\n0.343275 0.387937 0.062246 O\n0.656725 0.887937 0.437754 O\n0.156725 0.612063 0.562246 O\n0.843275 0.112063 0.937754 O\n0.062246 0.343275 0.387937 O\n0.437754 0.656725 0.887937 O\n0.562246 0.156725 0.612063 O\n0.937754 0.843275 0.112063 O\n0.387937 0.062246 0.343275 O\n0.887937 0.437754 0.656725 O\n0.612063 0.562246 0.156725 O\n0.112063 0.937754 0.843275 O\n0.656725 0.612063 0.937754 O\n0.343275 0.112063 0.562246 O\n0.843275 0.387937 0.437754 O\n0.156725 0.887937 0.062246 O\n0.937754 0.656725 0.612063 O\n0.562246 0.343275 0.112063 O\n0.437754 0.843275 0.387937 O\n0.062246 0.156725 0.887937 O\n0.612063 0.937754 0.656725 O\n0.112063 0.562246 0.343275 O\n0.387937 0.437754 0.843275 O\n0.887937 0.062246 0.156725 O\n0.405090 0.493313 0.184354 O\n0.594910 0.993313 0.315646 O\n0.094910 0.506687 0.684354 O\n0.905090 0.006687 0.815646 O\n0.184354 0.405090 0.493313 O\n0.315646 0.594910 0.993313 O\n0.684354 0.094910 0.506687 O\n0.815646 0.905090 0.006687 O\n0.493313 0.184354 0.405090 O\n0.993313 0.315646 0.594910 O\n0.506687 0.684354 0.094910 O\n0.006687 0.815646 0.905090 O\n0.594910 0.506687 0.815646 O\n0.405090 0.006687 0.684354 O\n0.905090 0.493313 0.315646 O\n0.094910 0.993313 0.184354 O\n0.815646 0.594910 0.506687 O\n0.684354 0.405090 0.006687 O\n0.315646 0.905090 0.493313 O\n0.184354 0.094910 0.993313 O\n0.506687 0.815646 0.594910 O\n0.006687 0.684354 0.405090 O\n0.493313 0.315646 0.905090 O\n0.993313 0.184354 0.094910 O\n0.256441 0.403644 0.214023 O\n0.743559 0.903644 0.285977 O\n0.243559 0.596356 0.714023 O\n0.756441 0.096356 0.785977 O\n0.214023 0.256441 0.403644 O\n0.285977 0.743559 0.903644 O\n0.714023 0.243559 0.596356 O\n0.785977 0.756441 0.096356 O\n0.403644 0.214023 0.256441 O\n0.903644 0.285977 0.743559 O\n0.596356 0.714023 0.243559 O\n0.096356 0.785977 0.756441 O\n0.743559 0.596356 0.785977 O\n0.256441 0.096356 0.714023 O\n0.756441 0.403644 0.285977 O\n0.243559 0.903644 0.214023 O\n0.785977 0.743559 0.596356 O\n0.714023 0.256441 0.096356 O\n0.285977 0.756441 0.403644 O\n0.214023 0.243559 0.903644 O\n0.596356 0.785977 0.743559 O\n0.096356 0.714023 0.256441 O\n0.403644 0.285977 0.756441 O\n0.903644 0.214023 0.243559 O\n0.109050 0.042199 0.389382 O\n0.890950 0.542199 0.110618 O\n0.390950 0.957801 0.889382 O\n0.609050 0.457801 0.610618 O\n0.389382 0.109050 0.042199 O\n0.110618 0.890950 0.542199 O\n0.889382 0.390950 0.957801 O\n0.610618 0.609050 0.457801 O\n0.042199 0.389382 0.109050 O\n0.542199 0.110618 0.890950 O\n0.957801 0.889382 0.390950 O\n0.457801 0.610618 0.609050 O\n0.890950 0.957801 0.610618 O\n0.109050 0.457801 0.889382 O\n0.609050 0.042199 0.110618 O\n0.390950 0.542199 0.389382 O\n0.610618 0.890950 0.957801 O\n0.889382 0.109050 0.457801 O\n0.110618 0.609050 0.042199 O\n0.389382 0.390950 0.542199 O\n0.957801 0.610618 0.890950 O\n0.457801 0.889382 0.109050 O\n0.042199 0.110618 0.609050 O\n0.542199 0.389382 0.390950 O\n","nsites":128,"nelements":4,"elements":["Ce","Mg","N","O"],"chemical_system":"Ce-Mg-N-O","density":2.147489450221348,"density_atomic":0.06543467057437072,"volume":1956.1495286282486,"volume_molar":9.203287350786688,"formula_full":"Ce4 Mg4 N24 O96","formula_reduced":"CeMg(NO4)6","formula_anonymous":"ABC6D24","energy":-792.29492828,"energy_per_atom":-6.1898041271875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-726.34292828,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":47.9999986,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.919000Z","spacegroup":205},{"id":"mp-543061","created_at":"2022-09-04T14:39:11.416990Z","structure_string":"Mo16 O20\n1.0\n-3.090537 3.090537 12.723098\n3.090537 -3.090537 12.723098\n3.090537 3.090537 -12.723098\nMo O\n16 20\ndirect\n0.498924 0.754197 0.744726 Mo\n0.999386 0.239628 0.240242 Mo\n0.504197 0.748924 0.244726 Mo\n0.504197 0.259471 0.755274 Mo\n0.989628 0.249386 0.740242 Mo\n0.009471 0.754197 0.255274 Mo\n0.509145 0.249386 0.259758 Mo\n0.999386 0.759145 0.759758 Mo\n0.653313 0.923182 0.730130 Mo\n0.673182 0.443052 0.769870 Mo\n0.673182 0.903313 0.230130 Mo\n0.193052 0.923182 0.269870 Mo\n0.829622 0.080911 0.251289 Mo\n0.830911 0.079622 0.751289 Mo\n0.829622 0.578334 0.748711 Mo\n0.328334 0.079622 0.248711 Mo\n0.602279 0.839442 0.762838 O\n0.589442 0.852279 0.262838 O\n0.078027 0.305206 0.227179 O\n0.914981 0.133643 0.218662 O\n0.589442 0.326604 0.737162 O\n0.432884 0.671665 0.761219 O\n0.883643 0.164981 0.718662 O\n0.055206 0.328027 0.727179 O\n0.076604 0.839442 0.237162 O\n0.244111 0.500727 0.743384 O\n0.757343 0.500727 0.256616 O\n0.600847 0.328027 0.272821 O\n0.910445 0.671665 0.238781 O\n0.914981 0.696319 0.781338 O\n0.078027 0.850847 0.772821 O\n0.421665 0.160445 0.738781 O\n0.421665 0.682884 0.261219 O\n0.250727 0.007343 0.756616 O\n0.250727 0.494111 0.243384 O\n0.446319 0.164981 0.281338 O\n","nsites":36,"nelements":2,"elements":["Mo","O"],"chemical_system":"Mo-O","density":6.336928520439955,"density_atomic":0.07405966485552193,"volume":486.0945572766229,"volume_molar":8.131471796082513,"formula_full":"Mo16 O20","formula_reduced":"Mo4O5","formula_anonymous":"A4B5","energy":-308.61523562,"energy_per_atom":-8.572645433888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-243.64323562,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0233265,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.919000Z","spacegroup":109},{"id":"mp-1522244","created_at":"2022-09-04T14:39:20.334200Z","structure_string":"Ba4 Sr4 Tb4 Hf4 O24\n1.0\n8.560425 0.000000 0.000000\n0.000000 8.567221 0.000000\n0.000000 0.000000 8.555409\nBa Sr Tb Hf O\n4 4 4 4 24\ndirect\n0.000000 0.000000 -0.000000 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.000000 -0.000000 Ba\n0.000000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Sr\n0.500000 -0.000000 0.500000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.000000 0.500000 -0.000000 Sr\n0.252081 0.253152 0.250644 Tb\n0.747919 0.746848 0.250644 Tb\n0.747919 0.253152 0.749356 Tb\n0.252081 0.746848 0.749356 Tb\n0.748421 0.745968 0.749774 Hf\n0.251579 0.254032 0.749774 Hf\n0.251579 0.745968 0.250226 Hf\n0.748421 0.254032 0.250226 Hf\n0.989270 0.224836 0.276708 O\n0.010730 0.775164 0.276708 O\n0.010730 0.224836 0.723292 O\n0.989270 0.775164 0.723292 O\n0.273455 0.988695 0.224067 O\n0.273455 0.011305 0.775933 O\n0.726545 0.011305 0.224067 O\n0.726545 0.988695 0.775933 O\n0.215891 0.283659 0.989053 O\n0.784110 0.283659 0.010947 O\n0.215891 0.716341 0.010947 O\n0.784110 0.716341 0.989053 O\n0.510988 0.289788 0.213702 O\n0.489012 0.710212 0.213702 O\n0.489012 0.289788 0.786298 O\n0.510988 0.710212 0.786298 O\n0.214547 0.510130 0.292008 O\n0.214547 0.489870 0.707992 O\n0.785453 0.489870 0.292008 O\n0.785453 0.510130 0.707992 O\n0.290621 0.218461 0.511230 O\n0.709379 0.218461 0.488770 O\n0.290621 0.781539 0.488770 O\n0.709379 0.781539 0.511230 O\n","nsites":40,"nelements":5,"elements":["Ba","Sr","Tb","Hf","O"],"chemical_system":"Ba-Hf-O-Sr-Tb","density":6.969403798923241,"density_atomic":0.06375054741035746,"volume":627.4455926240604,"volume_molar":9.446414195059274,"formula_full":"Ba4 Sr4 Tb4 Hf4 O24","formula_reduced":"BaSrTbHfO6","formula_anonymous":"ABCDE6","energy":-329.8900691900001,"energy_per_atom":-8.247251729750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-313.40206919,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.0000003,"is_theoretical":true,"updated_at":"2021-11-28T01:34:23.918000Z","spacegroup":16},{"id":"mp-3448","created_at":"2022-09-04T14:39:31.211814Z","structure_string":"K1 Mg1 F3\n1.0\n4.053446 0.000000 0.000000\n0.000000 4.053446 0.000000\n0.000000 0.000000 4.053446\nK Mg F\n1 1 3\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 Mg\n0.000000 0.500000 0.000000 F\n0.000000 0.000000 0.500000 F\n0.500000 0.000000 0.000000 F\n","nsites":5,"nelements":3,"elements":["K","Mg","F"],"chemical_system":"F-K-Mg","density":3.0019056150266654,"density_atomic":0.07507525727782051,"volume":66.59983836615037,"volume_molar":8.021472024684117,"formula_full":"K1 Mg1 F3","formula_reduced":"KMgF3","formula_anonymous":"ABC3","energy":-26.18439934,"energy_per_atom":-5.236879868,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-24.798399340000003,"band_gap":6.9537,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":7.05e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.918000Z","spacegroup":221}]}