{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-chemical_system&page=10183","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-chemical_system&page=10181","results":[{"id":"mp-6121","created_at":"2022-09-04T14:43:06.612346Z","structure_string":"Ba4 Y8 Zn4 O20\n1.0\n5.771599 0.000000 0.000000\n0.000000 7.171362 0.000000\n0.000000 0.000000 12.463464\nBa Y Zn O\n4 8 4 20\ndirect\n0.250000 0.577129 0.398509 Ba\n0.750000 0.422871 0.601491 Ba\n0.750000 0.077129 0.101491 Ba\n0.250000 0.922871 0.898509 Ba\n0.250000 0.100835 0.574450 Y\n0.750000 0.899165 0.425550 Y\n0.750000 0.600835 0.925550 Y\n0.250000 0.399165 0.074450 Y\n0.250000 0.381782 0.791934 Y\n0.750000 0.618218 0.208066 Y\n0.750000 0.881782 0.708066 Y\n0.250000 0.118218 0.291934 Y\n0.250000 0.808357 0.149732 Zn\n0.750000 0.191643 0.850268 Zn\n0.750000 0.308357 0.350268 Zn\n0.250000 0.691643 0.649732 Zn\n0.250000 0.425680 0.600138 O\n0.750000 0.574320 0.399862 O\n0.750000 0.925680 0.899862 O\n0.250000 0.074320 0.100138 O\n0.000728 0.857427 0.275206 O\n0.500728 0.142573 0.724794 O\n0.999272 0.357427 0.224794 O\n0.499272 0.642573 0.775206 O\n0.999272 0.142573 0.724794 O\n0.499272 0.857427 0.275206 O\n0.000728 0.642573 0.775206 O\n0.500728 0.357427 0.224794 O\n0.497893 0.663367 0.066125 O\n0.997893 0.336633 0.933875 O\n0.502107 0.163367 0.433875 O\n0.002107 0.836633 0.566125 O\n0.997893 0.163367 0.433875 O\n0.497893 0.836633 0.566125 O\n0.002107 0.663367 0.066125 O\n0.502107 0.336633 0.933875 O\n","nsites":36,"nelements":4,"elements":["Ba","Y","Zn","O"],"chemical_system":"Ba-O-Y-Zn","density":5.929858344692064,"density_atomic":0.0697856201273042,"volume":515.8655885600521,"volume_molar":8.629486632080221,"formula_full":"Ba4 Y8 Zn4 O20","formula_reduced":"BaY2ZnO5","formula_anonymous":"ABC2D5","energy":-279.89450313000003,"energy_per_atom":-7.774847309166668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-266.15450313,"band_gap":3.0989,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.4e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.939000Z","spacegroup":62},{"id":"mp-1228317","created_at":"2022-09-04T14:46:08.461978Z","structure_string":"Ba2 Y2 Zn8 O13\n1.0\n-3.236778 -5.588267 0.016849\n-3.236778 5.588267 -0.016849\n0.000000 0.030213 -10.384310\nBa Y Zn O\n2 2 8 13\ndirect\n0.156341 0.843659 0.944294 Ba\n0.868550 0.131450 0.436637 Ba\n0.170632 0.829368 0.311800 Y\n0.854267 0.145733 0.801162 Y\n0.153962 0.329332 0.126685 Zn\n0.670668 0.846038 0.126685 Zn\n0.840801 0.655950 0.623964 Zn\n0.344050 0.159199 0.623964 Zn\n0.469816 0.530184 0.867972 Zn\n0.501517 0.498483 0.385275 Zn\n0.661615 0.338385 0.161943 Zn\n0.322614 0.677386 0.631392 Zn\n0.490627 0.509373 0.188513 O\n0.499408 0.500592 0.684477 O\n0.999204 0.527597 0.153717 O\n0.472403 0.000796 0.153717 O\n0.002888 0.515529 0.722116 O\n0.484471 0.997112 0.722116 O\n0.178597 0.286894 0.937942 O\n0.713106 0.821403 0.937942 O\n0.840742 0.661879 0.434600 O\n0.338121 0.159258 0.434600 O\n0.332967 0.667033 0.442421 O\n0.982564 0.017436 0.212459 O\n0.993268 0.006732 0.664707 O\n","nsites":25,"nelements":4,"elements":["Ba","Y","Zn","O"],"chemical_system":"Ba-O-Y-Zn","density":5.232482965627453,"density_atomic":0.06654970224668694,"volume":375.65908119813685,"volume_molar":9.0490874589898,"formula_full":"Ba2 Y2 Zn8 O13","formula_reduced":"Ba2Y2Zn8O13","formula_anonymous":"A2B2C8D13","energy":-150.45901168,"energy_per_atom":-6.0183604672,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-141.52801168,"band_gap":1.6886,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0010244,"is_theoretical":true,"updated_at":"2021-11-28T01:37:24.312000Z","spacegroup":8},{"id":"mp-18204","created_at":"2022-09-04T14:44:04.087230Z","structure_string":"Ba5 Yb8 Zn4 O21\n1.0\n-6.922588 6.922588 2.838022\n6.922588 -6.922588 2.838022\n6.922588 6.922588 -2.838022\nBa Yb Zn O\n5 8 4 21\ndirect\n0.466918 0.855895 0.322813 Ba\n0.144105 0.466918 0.611023 Ba\n0.855895 0.533082 0.388977 Ba\n0.533082 0.144105 0.677187 Ba\n0.000000 0.000000 0.000000 Ba\n0.591500 0.639922 0.231422 Yb\n0.360078 0.591500 0.951578 Yb\n0.639922 0.408500 0.048422 Yb\n0.408500 0.360078 0.768578 Yb\n0.750216 0.833068 0.583284 Yb\n0.166932 0.750216 0.917148 Yb\n0.833068 0.249784 0.082852 Yb\n0.249784 0.166932 0.416716 Yb\n0.957770 0.754296 0.712066 Zn\n0.245704 0.957770 0.203474 Zn\n0.754296 0.042230 0.796526 Zn\n0.042230 0.245704 0.287934 Zn\n0.094665 0.977209 0.592800 O\n0.501865 0.094665 0.117456 O\n0.977209 0.384409 0.882544 O\n0.384409 0.501865 0.407200 O\n0.905335 0.022791 0.407200 O\n0.498135 0.905335 0.882544 O\n0.022791 0.615591 0.117456 O\n0.615591 0.498135 0.592800 O\n0.937318 0.799340 0.221487 O\n0.715831 0.937318 0.137978 O\n0.799340 0.577853 0.862022 O\n0.577853 0.715831 0.778513 O\n0.062682 0.200660 0.778513 O\n0.284169 0.062682 0.862022 O\n0.200660 0.422147 0.137978 O\n0.422147 0.284169 0.221487 O\n0.372605 0.031138 0.403743 O\n0.500000 0.500000 0.000000 O\n0.627395 0.968862 0.596257 O\n0.031138 0.627395 0.658533 O\n0.968862 0.372605 0.341467 O\n","nsites":38,"nelements":4,"elements":["Ba","Yb","Zn","O"],"chemical_system":"Ba-O-Yb-Zn","density":8.145473674736365,"density_atomic":0.0698507184063757,"volume":544.0173110163962,"volume_molar":8.621444270572201,"formula_full":"Ba5 Yb8 Zn4 O21","formula_reduced":"Ba5Yb8Zn4O21","formula_anonymous":"A4B5C8D21","energy":-232.86045907,"energy_per_atom":-6.127906817631579,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-218.43345907,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0001442,"is_theoretical":false,"updated_at":"2021-11-28T01:36:19.940000Z","spacegroup":87},{"id":"mp-754422","created_at":"2022-09-04T14:41:27.395751Z","structure_string":"Ba4 Yb8 O16\n1.0\n3.544479 0.000000 0.000000\n0.000000 10.374066 0.000000\n0.000000 0.000000 12.115223\nBa Yb O\n4 8 16\ndirect\n0.250000 0.748447 0.654103 Ba\n0.750000 0.751553 0.154103 Ba\n0.250000 0.248447 0.845897 Ba\n0.750000 0.251553 0.345897 Ba\n0.250000 0.577964 0.391202 Yb\n0.250000 0.578964 0.892372 Yb\n0.750000 0.921036 0.392372 Yb\n0.750000 0.922036 0.891202 Yb\n0.250000 0.077964 0.108798 Yb\n0.250000 0.078964 0.607628 Yb\n0.750000 0.421036 0.107628 Yb\n0.750000 0.422036 0.608798 Yb\n0.750000 0.516206 0.277968 O\n0.250000 0.569923 0.080360 O\n0.750000 0.618469 0.517564 O\n0.750000 0.713332 0.833314 O\n0.250000 0.786668 0.333314 O\n0.250000 0.881531 0.017564 O\n0.750000 0.930077 0.580360 O\n0.250000 0.983794 0.777968 O\n0.750000 0.016206 0.222032 O\n0.250000 0.069923 0.419640 O\n0.750000 0.118469 0.982436 O\n0.750000 0.213332 0.666686 O\n0.250000 0.286668 0.166686 O\n0.250000 0.381531 0.482436 O\n0.750000 0.430077 0.919640 O\n0.250000 0.483794 0.722032 O\n","nsites":28,"nelements":3,"elements":["Ba","Yb","O"],"chemical_system":"Ba-O-Yb","density":8.161776625544965,"density_atomic":0.06285288321542545,"volume":445.48473463072884,"volume_molar":9.581327779919627,"formula_full":"Ba4 Yb8 O16","formula_reduced":"BaYb2O4","formula_anonymous":"AB2C4","energy":-177.36686963999998,"energy_per_atom":-6.334531058571428,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-166.37486964,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":8.0022265,"is_theoretical":false,"updated_at":"2021-11-28T01:35:20.427000Z","spacegroup":62},{"id":"mp-8261","created_at":"2022-09-04T14:39:09.810770Z","structure_string":"Ba3 Yb4 O9\n1.0\n8.483437 -3.119075 0.000000\n8.483437 3.119075 0.000000\n7.336658 0.000000 5.279279\nBa Yb O\n3 4 9\ndirect\n0.009160 0.009160 0.009160 Ba\n0.175720 0.175720 0.175720 Ba\n0.585262 0.585262 0.585262 Ba\n0.434393 0.434393 0.434393 Yb\n0.873828 0.873828 0.873828 Yb\n0.752053 0.752053 0.752053 Yb\n0.313108 0.313108 0.313108 Yb\n0.618564 0.443916 0.058226 O\n0.058226 0.618564 0.443916 O\n0.443916 0.058226 0.618564 O\n0.733427 0.577975 0.135437 O\n0.135437 0.733427 0.577975 O\n0.577975 0.135437 0.733427 O\n0.590543 0.020545 0.167341 O\n0.020545 0.167341 0.590543 O\n0.167341 0.590543 0.020545 O\n","nsites":16,"nelements":3,"elements":["Ba","Yb","O"],"chemical_system":"Ba-O-Yb","density":7.418371893332356,"density_atomic":0.057268751590277465,"volume":279.3844733070159,"volume_molar":10.515578902583206,"formula_full":"Ba3 Yb4 O9","formula_reduced":"Ba3Yb4O9","formula_anonymous":"A3B4C9","energy":-100.71628518,"energy_per_atom":-6.29476782375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-94.53328518,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2164935,"is_theoretical":false,"updated_at":"2021-11-28T01:34:27.404000Z","spacegroup":146},{"id":"mp-754383","created_at":"2022-09-04T14:46:13.371676Z","structure_string":"Ba2 Yb4 O8\n1.0\n-3.501917 3.501917 5.169347\n3.501917 -3.501917 5.169347\n3.501917 3.501917 -5.169347\nBa Yb O\n2 4 8\ndirect\n0.750000 0.250000 0.500000 Ba\n0.000000 0.000000 0.000000 Ba\n0.875000 0.625000 0.250000 Yb\n0.375000 0.125000 0.750000 Yb\n0.375000 0.625000 0.250000 Yb\n0.375000 0.625000 0.750000 Yb\n0.150514 0.433581 0.283067 O\n0.183581 0.400514 0.783067 O\n0.617447 0.400514 0.216933 O\n0.599486 0.382553 0.783067 O\n0.150514 0.867447 0.716933 O\n0.132553 0.849486 0.283067 O\n0.566419 0.849486 0.716933 O\n0.599486 0.816419 0.216933 O\n","nsites":14,"nelements":3,"elements":["Ba","Yb","O"],"chemical_system":"Ba-O-Yb","density":7.169356254063047,"density_atomic":0.05521037049164735,"volume":253.57554885667773,"volume_molar":10.907626060779787,"formula_full":"Ba2 Yb4 O8","formula_reduced":"BaYb2O4","formula_anonymous":"AB2C4","energy":-88.25669434999999,"energy_per_atom":-6.3040495964285705,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-82.76069435,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0024092,"is_theoretical":true,"updated_at":"2021-11-28T01:37:23.071000Z","spacegroup":141},{"id":"mp-1183406","created_at":"2022-09-04T14:46:52.242597Z","structure_string":"Ba1 Yb1 O3\n1.0\n4.397815 0.000000 0.000000\n0.000000 4.397815 0.000000\n0.000000 0.000000 4.397815\nBa Yb O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 Ba\n0.500000 0.500000 0.500000 Yb\n0.500000 0.500000 0.000000 O\n0.500000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n","nsites":5,"nelements":3,"elements":["Ba","Yb","O"],"chemical_system":"Ba-O-Yb","density":6.996229679403861,"density_atomic":0.058784000138991925,"volume":85.05715820933828,"volume_molar":10.244523587644494,"formula_full":"Ba1 Yb1 O3","formula_reduced":"BaYbO3","formula_anonymous":"ABC3","energy":-30.67585263,"energy_per_atom":-6.1351705260000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.61485263,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9994675,"is_theoretical":true,"updated_at":"2021-11-28T01:37:42.047000Z","spacegroup":221},{"id":"mp-3952","created_at":"2022-09-04T14:39:45.452678Z","structure_string":"Ba4 Y8 O16\n1.0\n3.488586 0.000000 0.000000\n0.000000 10.523261 0.000000\n0.000000 0.000000 12.245438\nBa Y O\n4 8 16\ndirect\n0.250000 0.753419 0.351050 Ba\n0.750000 0.246581 0.648950 Ba\n0.250000 0.253419 0.148950 Ba\n0.750000 0.746581 0.851050 Ba\n0.250000 0.426597 0.389067 Y\n0.750000 0.573403 0.610933 Y\n0.250000 0.926597 0.110933 Y\n0.750000 0.073403 0.889067 Y\n0.750000 0.077752 0.390986 Y\n0.250000 0.922248 0.609014 Y\n0.750000 0.577752 0.109014 Y\n0.250000 0.422248 0.890986 Y\n0.750000 0.290760 0.340864 O\n0.250000 0.709240 0.659136 O\n0.750000 0.790760 0.159136 O\n0.250000 0.209240 0.840864 O\n0.750000 0.384330 0.018470 O\n0.250000 0.615670 0.981530 O\n0.750000 0.884330 0.481530 O\n0.250000 0.115670 0.518470 O\n0.750000 0.981040 0.717084 O\n0.250000 0.018960 0.282916 O\n0.750000 0.481040 0.782916 O\n0.250000 0.518960 0.217084 O\n0.750000 0.070966 0.074125 O\n0.250000 0.929034 0.925875 O\n0.750000 0.570966 0.425875 O\n0.250000 0.429034 0.574125 O\n","nsites":28,"nelements":3,"elements":["Ba","Y","O"],"chemical_system":"Ba-O-Y","density":5.601835570461755,"density_atomic":0.06228506643111616,"volume":449.54596028193134,"volume_molar":9.668675181811285,"formula_full":"Ba4 Y8 O16","formula_reduced":"BaY2O4","formula_anonymous":"AB2C4","energy":-240.95984122,"energy_per_atom":-8.605708615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-229.96784122000005,"band_gap":3.2515,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0083679,"is_theoretical":false,"updated_at":"2021-11-28T01:34:24.416000Z","spacegroup":62},{"id":"mp-771193","created_at":"2022-09-04T14:47:34.227326Z","structure_string":"Ba12 Y8 O24\n1.0\n3.594331 0.000000 0.000000\n0.000000 12.526167 0.000000\n0.000000 0.000000 18.155773\nBa Y O\n12 8 24\ndirect\n0.500000 0.104404 0.845815 Ba\n0.500000 0.133976 0.447841 Ba\n0.500000 0.151410 0.232740 Ba\n0.500000 0.348590 0.732740 Ba\n0.500000 0.366024 0.947841 Ba\n0.500000 0.395596 0.345815 Ba\n0.500000 0.604404 0.654185 Ba\n0.500000 0.633976 0.052159 Ba\n0.500000 0.651410 0.267260 Ba\n0.500000 0.848590 0.767260 Ba\n0.500000 0.866024 0.552159 Ba\n0.500000 0.895596 0.154185 Ba\n0.000000 0.113250 0.638605 Y\n0.000000 0.128854 0.040815 Y\n0.000000 0.371146 0.540815 Y\n0.000000 0.386750 0.138605 Y\n0.000000 0.613250 0.861395 Y\n0.000000 0.628854 0.459185 Y\n0.000000 0.871146 0.959185 Y\n0.000000 0.886750 0.361395 Y\n0.500000 0.000000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.500000 0.987910 0.338974 O\n0.000000 0.056549 0.152026 O\n0.000000 0.194073 0.741905 O\n0.500000 0.246479 0.582987 O\n0.000000 0.208741 0.932077 O\n0.000000 0.291259 0.432077 O\n0.500000 0.253521 0.082987 O\n0.000000 0.305927 0.241905 O\n0.000000 0.443451 0.652026 O\n0.500000 0.512090 0.838974 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.500000 O\n0.500000 0.487910 0.161026 O\n0.000000 0.556549 0.347974 O\n0.000000 0.694073 0.758095 O\n0.500000 0.746479 0.917013 O\n0.000000 0.708741 0.567923 O\n0.000000 0.791259 0.067923 O\n0.500000 0.753521 0.417013 O\n0.000000 0.805927 0.258095 O\n0.000000 0.943451 0.847974 O\n0.500000 0.012090 0.661026 O\n","nsites":44,"nelements":3,"elements":["Ba","Y","O"],"chemical_system":"Ba-O-Y","density":5.572481774381474,"density_atomic":0.0538271847764896,"volume":817.4308238988216,"volume_molar":11.187917007003351,"formula_full":"Ba12 Y8 O24","formula_reduced":"Ba3Y2O6","formula_anonymous":"A2B3C6","energy":-337.01112228,"energy_per_atom":-7.659343688181818,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-320.52312228,"band_gap":2.5398,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0043516,"is_theoretical":true,"updated_at":"2021-11-28T01:38:15.531000Z","spacegroup":55},{"id":"mp-1178535","created_at":"2022-09-04T14:47:18.770618Z","structure_string":"Ba3 Y2 O6\n1.0\n-2.207437 2.207437 10.909000\n2.207437 -2.207437 10.909000\n2.207437 2.207437 -10.909000\nBa Y O\n3 2 6\ndirect\n0.683149 0.683149 0.000000 Ba\n0.500000 0.500000 0.000000 Ba\n0.316851 0.316851 0.000000 Ba\n0.898331 0.898331 0.000000 Y\n0.101669 0.101669 0.000000 Y\n0.082814 0.582814 0.500000 O\n0.417186 0.917186 0.500000 O\n0.800591 0.800591 0.000000 O\n0.199409 0.199409 0.000000 O\n0.917186 0.417186 0.500000 O\n0.582814 0.082814 0.500000 O\n","nsites":11,"nelements":3,"elements":["Ba","Y","O"],"chemical_system":"Ba-O-Y","density":5.3557230003306255,"density_atomic":0.05173341129186381,"volume":212.62854556297134,"volume_molar":11.640718463402608,"formula_full":"Ba3 Y2 O6","formula_reduced":"Ba3Y2O6","formula_anonymous":"A2B3C6","energy":-84.88860886,"energy_per_atom":-7.717146260000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-80.76660886,"band_gap":2.2427,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":3.44e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:04.858000Z","spacegroup":139},{"id":"mp-703429","created_at":"2022-09-04T14:39:18.608665Z","structure_string":"Ba3 Y4 O9\n1.0\n8.750568 -3.080364 0.000000\n8.750568 3.080364 0.000000\n7.666222 0.000000 5.223995\nBa Y O\n3 4 9\ndirect\n0.408212 0.417836 0.419444 Ba\n0.843702 0.835465 0.828355 Ba\n0.998915 0.010750 0.998503 Ba\n0.697167 0.706106 0.694127 Y\n0.254502 0.270497 0.262817 Y\n0.144554 0.128900 0.135660 Y\n0.584297 0.570573 0.570363 Y\n0.419662 0.551746 0.953208 O\n0.952156 0.424476 0.548229 O\n0.553428 0.959214 0.414478 O\n0.292175 0.411793 0.884960 O\n0.886291 0.284360 0.420065 O\n0.415968 0.883071 0.285365 O\n0.420920 0.982478 0.847524 O\n0.990484 0.856896 0.410427 O\n0.851967 0.427086 0.979594 O\n","nsites":16,"nelements":3,"elements":["Ba","Y","O"],"chemical_system":"Ba-O-Y","density":5.375042544212026,"density_atomic":0.056813160704949385,"volume":281.6248876399184,"volume_molar":10.59990446804233,"formula_full":"Ba3 Y4 O9","formula_reduced":"Ba3Y4O9","formula_anonymous":"A3B4C9","energy":-132.58869777,"energy_per_atom":-8.286793610625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-126.40569777,"band_gap":3.373,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002783,"is_theoretical":true,"updated_at":"2021-11-28T01:34:44.155000Z","spacegroup":1},{"id":"mp-779544","created_at":"2022-09-04T14:46:01.833355Z","structure_string":"Ba24 Y12 O42\n1.0\n11.266864 0.000000 0.000000\n0.000000 7.580077 0.000000\n0.000000 0.935321 18.956165\nBa Y O\n24 12 42\ndirect\n0.604507 0.151578 0.092683 Ba\n0.249578 0.083160 0.087588 Ba\n0.895493 0.651578 0.092683 Ba\n0.250422 0.583160 0.087588 Ba\n0.069423 0.328100 0.249900 Ba\n0.724194 0.469613 0.258026 Ba\n0.430577 0.828100 0.249900 Ba\n0.775806 0.969613 0.258026 Ba\n0.217292 0.989808 0.415452 Ba\n0.568647 0.174830 0.419892 Ba\n0.282708 0.489808 0.415452 Ba\n0.931353 0.674830 0.419892 Ba\n0.068647 0.325170 0.580108 Ba\n0.717292 0.510192 0.584548 Ba\n0.431353 0.825170 0.580108 Ba\n0.782708 0.010192 0.584548 Ba\n0.224194 0.030387 0.741974 Ba\n0.569423 0.171900 0.750100 Ba\n0.275806 0.530387 0.741974 Ba\n0.930577 0.671900 0.750100 Ba\n0.749578 0.416840 0.912412 Ba\n0.104507 0.348422 0.907317 Ba\n0.750422 0.916840 0.912412 Ba\n0.395493 0.848422 0.907317 Ba\n0.929475 0.172459 0.086705 Y\n0.570525 0.672459 0.086705 Y\n0.425255 0.318156 0.240656 Y\n0.074745 0.818156 0.240656 Y\n0.923002 0.181448 0.417163 Y\n0.576998 0.681448 0.417163 Y\n0.423002 0.318552 0.582837 Y\n0.076998 0.818552 0.582837 Y\n0.925255 0.181844 0.759344 Y\n0.574745 0.681844 0.759344 Y\n0.429475 0.327541 0.913295 Y\n0.070525 0.827541 0.913295 Y\n0.811836 0.150423 0.999015 O\n0.688164 0.650423 0.999015 O\n0.059118 0.379994 0.082853 O\n0.440882 0.879994 0.082853 O\n0.804534 0.264579 0.158065 O\n0.480644 0.446091 0.140485 O\n0.695466 0.764579 0.158065 O\n0.019356 0.946091 0.140485 O\n0.270862 0.143666 0.234409 O\n0.554149 0.117364 0.233634 O\n0.229138 0.643666 0.234409 O\n0.945851 0.617364 0.233634 O\n0.490871 0.463692 0.332282 O\n0.767885 0.211831 0.351041 O\n0.009129 0.963692 0.332282 O\n0.732115 0.711831 0.351041 O\n0.061661 0.370920 0.388816 O\n0.438339 0.870920 0.388816 O\n0.332802 0.196028 0.491990 O\n0.832802 0.303972 0.508010 O\n0.500000 0.500000 0.500000 O\n0.167198 0.696028 0.491990 O\n0.667198 0.803972 0.508010 O\n0.000000 0.000000 0.500000 O\n0.561661 0.129080 0.611184 O\n0.938339 0.629080 0.611184 O\n0.267885 0.288169 0.648959 O\n0.990871 0.036308 0.667718 O\n0.232115 0.788169 0.648959 O\n0.509129 0.536308 0.667718 O\n0.054149 0.382636 0.766366 O\n0.770862 0.356334 0.765591 O\n0.445851 0.882636 0.766366 O\n0.729138 0.856334 0.765591 O\n0.980644 0.053909 0.859515 O\n0.304534 0.235421 0.841935 O\n0.519356 0.553909 0.859515 O\n0.195466 0.735421 0.841935 O\n0.559118 0.120006 0.917147 O\n0.940882 0.620006 0.917147 O\n0.311836 0.349577 0.000985 O\n0.188164 0.849577 0.000985 O\n","nsites":78,"nelements":3,"elements":["Ba","Y","O"],"chemical_system":"Ba-O-Y","density":5.164103543780348,"density_atomic":0.04818007292892263,"volume":1618.926565658567,"volume_molar":12.499235459614452,"formula_full":"Ba24 Y12 O42","formula_reduced":"Ba4Y2O7","formula_anonymous":"A2B4C7","energy":-578.99917352,"energy_per_atom":-7.4230663271794874,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-550.14517352,"band_gap":2.3403,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0113514,"is_theoretical":true,"updated_at":"2021-11-28T01:37:20.042000Z","spacegroup":14}]}