{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-chemical_system&page=10223","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-chemical_system&page=10221","results":[{"id":"mp-1182383","created_at":"2022-09-04T14:39:22.857943Z","structure_string":"Ba2 Se4 O12\n1.0\n4.728446 0.000000 0.000000\n0.727869 7.362699 0.000000\n0.727931 2.675325 8.654521\nBa Se O\n2 4 12\ndirect\n0.838106 0.945274 0.802334 Ba\n0.161894 0.054726 0.197666 Ba\n0.381033 0.569117 0.118319 Se\n0.618967 0.430883 0.881681 Se\n0.208697 0.510421 0.566007 Se\n0.791303 0.489579 0.433993 Se\n0.461849 0.815736 0.635675 O\n0.538151 0.184264 0.364325 O\n0.254710 0.855620 0.540459 O\n0.745290 0.144380 0.459541 O\n0.197823 0.239329 0.654605 O\n0.802177 0.760671 0.345395 O\n0.326473 0.168219 0.798064 O\n0.673527 0.831781 0.201936 O\n0.270282 0.791632 0.007006 O\n0.729718 0.208368 0.992994 O\n0.906076 0.559786 0.838572 O\n0.093924 0.440214 0.161428 O\n","nsites":18,"nelements":3,"elements":["Ba","Se","O"],"chemical_system":"Ba-O-Se","density":4.3124850414170055,"density_atomic":0.05974120651851049,"volume":301.29957275675036,"volume_molar":10.08038021149451,"formula_full":"Ba2 Se4 O12","formula_reduced":"Ba(SeO3)2","formula_anonymous":"AB2C6","energy":-92.72569868,"energy_per_atom":-5.151427704444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-90.79369868,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.7449789,"is_theoretical":true,"updated_at":"2021-11-28T01:34:32.035000Z","spacegroup":2},{"id":"mp-1105447","created_at":"2022-09-04T14:42:23.529466Z","structure_string":"Ba2 Se4 O12\n1.0\n5.154738 -0.099900 1.246578\n1.501585 8.004579 2.804962\n-0.080445 1.267370 7.829821\nBa Se O\n2 4 12\ndirect\n0.189849 0.163060 0.087454 Ba\n0.810151 0.836940 0.912546 Ba\n0.659815 0.848555 0.437581 Se\n0.340185 0.151445 0.562419 Se\n0.762065 0.506474 0.484206 Se\n0.237935 0.493526 0.515794 Se\n0.553897 0.350358 0.177319 O\n0.446103 0.649642 0.822681 O\n0.743994 0.441956 0.092262 O\n0.256006 0.558044 0.907737 O\n0.763880 0.326697 0.746175 O\n0.236120 0.673303 0.253825 O\n0.596605 0.200095 0.793685 O\n0.403395 0.799905 0.206315 O\n0.763263 0.977196 0.200477 O\n0.236737 0.022804 0.799523 O\n0.112466 0.162501 0.437737 O\n0.887534 0.837499 0.562263 O\n","nsites":18,"nelements":3,"elements":["Ba","Se","O"],"chemical_system":"Ba-O-Se","density":4.20341587229393,"density_atomic":0.05823026243527189,"volume":309.11761766501735,"volume_molar":10.341943360969983,"formula_full":"Ba2 Se4 O12","formula_reduced":"Ba(SeO3)2","formula_anonymous":"AB2C6","energy":-93.10127165,"energy_per_atom":-5.172292869444444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.16927165,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0811594,"is_theoretical":false,"updated_at":"2021-11-28T01:35:48.053000Z","spacegroup":2},{"id":"mp-28536","created_at":"2022-09-04T14:47:21.624697Z","structure_string":"Ba4 Se8 O20\n1.0\n12.055537 0.000000 0.000000\n0.000000 4.617448 0.000000\n0.000000 0.445732 9.956914\nBa Se O\n4 8 20\ndirect\n0.668356 0.241734 0.038969 Ba\n0.168356 0.758266 0.461031 Ba\n0.331644 0.758266 0.961031 Ba\n0.831644 0.241734 0.538969 Ba\n0.603920 0.819119 0.743030 Se\n0.103920 0.180881 0.756970 Se\n0.396080 0.180881 0.256970 Se\n0.896080 0.819119 0.243030 Se\n0.583193 0.728923 0.354053 Se\n0.083193 0.271077 0.145947 Se\n0.416807 0.271077 0.645947 Se\n0.916807 0.728923 0.854053 Se\n0.558733 0.761251 0.904119 O\n0.058733 0.238749 0.595881 O\n0.441267 0.238749 0.095881 O\n0.941267 0.761251 0.404119 O\n0.655478 0.161305 0.740991 O\n0.155478 0.838695 0.759009 O\n0.344522 0.838695 0.259009 O\n0.844522 0.161305 0.240991 O\n0.536478 0.117092 0.341721 O\n0.036478 0.882908 0.158279 O\n0.463522 0.882908 0.658279 O\n0.963522 0.117092 0.841721 O\n0.857673 0.711987 0.700186 O\n0.357673 0.288013 0.799814 O\n0.142327 0.288013 0.299814 O\n0.642327 0.711987 0.200186 O\n0.809091 0.763715 0.961201 O\n0.309091 0.236285 0.538799 O\n0.190909 0.236285 0.038799 O\n0.690909 0.763715 0.461201 O\n","nsites":32,"nelements":3,"elements":["Ba","Se","O"],"chemical_system":"Ba-O-Se","density":4.496861542740309,"density_atomic":0.05773466480044222,"volume":554.2597347816402,"volume_molar":10.43071918892283,"formula_full":"Ba4 Se8 O20","formula_reduced":"BaSe2O5","formula_anonymous":"AB2C5","energy":-195.98067354,"energy_per_atom":-6.124396048125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-182.24067354,"band_gap":3.3889000000000005,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0030518,"is_theoretical":false,"updated_at":"2021-11-28T01:38:02.421000Z","spacegroup":14},{"id":"mp-1214840","created_at":"2022-09-04T14:43:00.015345Z","structure_string":"Ba8 Sc4 V12 O44\n1.0\n0.000000 -7.745338 0.000000\n-11.857664 0.000000 2.895291\n-0.052549 0.000000 -11.500537\nBa Sc V O\n8 4 12 44\ndirect\n0.269856 0.774576 0.943772 Ba\n0.730144 0.225424 0.056228 Ba\n0.769856 0.225424 0.556228 Ba\n0.230144 0.774576 0.443772 Ba\n0.748125 0.556520 0.890011 Ba\n0.251875 0.443480 0.109989 Ba\n0.248125 0.443480 0.609989 Ba\n0.751875 0.556520 0.390011 Ba\n0.493828 0.998330 0.757265 Sc\n0.506172 0.001670 0.242735 Sc\n0.993828 0.001670 0.742735 Sc\n0.006172 0.998330 0.257265 Sc\n0.752510 0.905475 0.974520 V\n0.247490 0.094525 0.025480 V\n0.252510 0.094525 0.525480 V\n0.747490 0.905475 0.474520 V\n0.519437 0.687902 0.673644 V\n0.480563 0.312098 0.326356 V\n0.019437 0.312098 0.826356 V\n0.980563 0.687902 0.173644 V\n0.981022 0.691147 0.672471 V\n0.018978 0.308853 0.327529 V\n0.481022 0.308853 0.827529 V\n0.518978 0.691147 0.172471 V\n0.449004 0.827066 0.716442 O\n0.550996 0.172934 0.283558 O\n0.949004 0.172934 0.783558 O\n0.050996 0.827066 0.216442 O\n0.545292 0.168592 0.800717 O\n0.454708 0.831408 0.199283 O\n0.045292 0.831408 0.699283 O\n0.954708 0.168592 0.300717 O\n0.750390 0.665915 0.667182 O\n0.249610 0.334085 0.332818 O\n0.250390 0.334085 0.832818 O\n0.749610 0.665915 0.167182 O\n0.943401 0.373782 0.964377 O\n0.056599 0.626218 0.035623 O\n0.443401 0.626218 0.535623 O\n0.556599 0.373782 0.464377 O\n0.939110 0.388920 0.731931 O\n0.060890 0.611080 0.268069 O\n0.439110 0.611080 0.768069 O\n0.560890 0.388920 0.231931 O\n0.798005 0.988181 0.622310 O\n0.201995 0.011819 0.377690 O\n0.298005 0.011819 0.877690 O\n0.701995 0.988181 0.122310 O\n0.965074 0.877282 0.971435 O\n0.034926 0.122718 0.028565 O\n0.465074 0.122718 0.528565 O\n0.534926 0.877282 0.471435 O\n0.636565 0.783956 0.945541 O\n0.363435 0.216044 0.054459 O\n0.136565 0.216044 0.554459 O\n0.863435 0.783956 0.445541 O\n0.709613 0.984120 0.862327 O\n0.290387 0.015880 0.137673 O\n0.209613 0.015880 0.637673 O\n0.790387 0.984120 0.362327 O\n0.560195 0.369006 0.719908 O\n0.439805 0.630994 0.280092 O\n0.060195 0.630994 0.780092 O\n0.939805 0.369006 0.219908 O\n0.564789 0.384024 0.959435 O\n0.435211 0.615976 0.040565 O\n0.064789 0.615976 0.540565 O\n0.935211 0.384024 0.459435 O\n","nsites":68,"nelements":4,"elements":["Ba","Sc","V","O"],"chemical_system":"Ba-O-Sc-V","density":4.073135194283009,"density_atomic":0.06430829793128949,"volume":1057.4063097215685,"volume_molar":9.364484761258003,"formula_full":"Ba8 Sc4 V12 O44","formula_reduced":"Ba2ScV3O11","formula_anonymous":"AB2C3D11","energy":-567.46271187,"energy_per_atom":-8.345039880441178,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-516.83471187,"band_gap":3.2262,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0027257,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.907000Z","spacegroup":14},{"id":"mp-1206763","created_at":"2022-09-04T14:40:17.494715Z","structure_string":"Ba2 Sc1 U1 O6\n1.0\n0.000000 4.285795 4.285795\n4.285795 0.000000 4.285795\n4.285795 4.285795 0.000000\nBa Sc U O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 U\n0.748472 0.251528 0.251528 O\n0.251528 0.748472 0.748472 O\n0.251528 0.748472 0.251528 O\n0.748472 0.251528 0.748472 O\n0.251528 0.251528 0.748472 O\n0.748472 0.748472 0.251528 O\n","nsites":10,"nelements":4,"elements":["Ba","Sc","U","O"],"chemical_system":"Ba-O-Sc-U","density":6.8938267831698,"density_atomic":0.06351492985739596,"volume":157.44329754361772,"volume_molar":9.481456995262281,"formula_full":"Ba2 Sc1 U1 O6","formula_reduced":"Ba2ScUO6","formula_anonymous":"ABC2D6","energy":-87.90717358,"energy_per_atom":-8.790717358,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.78517357999999,"band_gap":0.8326000000000002,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.9999715,"is_theoretical":true,"updated_at":"2021-11-28T01:34:51.195000Z","spacegroup":225},{"id":"mp-1205823","created_at":"2022-09-04T14:41:27.435214Z","structure_string":"Ba2 Sc1 Ta1 O6\n1.0\n0.000000 4.157430 4.157430\n4.157430 0.000000 4.157430\n4.157430 4.157430 0.000000\nBa Sc Ta O\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Ba\n0.750000 0.750000 0.750000 Ba\n0.500000 0.500000 0.500000 Sc\n0.000000 0.000000 0.000000 Ta\n0.757434 0.242566 0.242566 O\n0.242566 0.757434 0.757434 O\n0.242566 0.757434 0.242566 O\n0.757434 0.242566 0.757434 O\n0.242566 0.242566 0.757434 O\n0.757434 0.757434 0.242566 O\n","nsites":10,"nelements":4,"elements":["Ba","Sc","Ta","O"],"chemical_system":"Ba-O-Sc-Ta","density":6.892776027795513,"density_atomic":0.06958172122086599,"volume":143.7159044723548,"volume_molar":8.654774061832342,"formula_full":"Ba2 Sc1 Ta1 O6","formula_reduced":"Ba2ScTaO6","formula_anonymous":"ABC2D6","energy":-87.65689566,"energy_per_atom":-8.765689566,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-83.53489566,"band_gap":3.0173000000000005,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":2.85e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:21.597000Z","spacegroup":225},{"id":"mp-1200892","created_at":"2022-09-04T14:46:22.449776Z","structure_string":"Ba4 Sm8 Sc8 O28\n1.0\n5.838418 0.000000 0.000000\n0.000000 5.838418 0.000000\n0.000000 0.000000 20.236140\nBa Sm Sc O\n4 8 8 28\ndirect\n0.237746 0.762254 0.500000 Ba\n0.762254 0.237746 0.500000 Ba\n0.262253 0.262254 0.000000 Ba\n0.737746 0.737746 0.000000 Ba\n0.219438 0.780562 0.314905 Sm\n0.780562 0.219438 0.314905 Sm\n0.280562 0.280562 0.814905 Sm\n0.719438 0.719438 0.814905 Sm\n0.780562 0.219438 0.685095 Sm\n0.219438 0.780562 0.685095 Sm\n0.719438 0.719438 0.185095 Sm\n0.280562 0.280562 0.185095 Sm\n0.240098 0.759902 0.103436 Sc\n0.759902 0.240098 0.103436 Sc\n0.259902 0.259902 0.603436 Sc\n0.740098 0.740098 0.603436 Sc\n0.759902 0.240098 0.896564 Sc\n0.240098 0.759902 0.896564 Sc\n0.740098 0.740098 0.396564 Sc\n0.259902 0.259902 0.396564 Sc\n0.287125 0.287125 0.500000 O\n0.712875 0.712875 0.500000 O\n0.212875 0.787125 0.000000 O\n0.787125 0.212875 0.000000 O\n0.318681 0.681319 0.211617 O\n0.681319 0.318681 0.211617 O\n0.181319 0.181319 0.711617 O\n0.818681 0.818681 0.711617 O\n0.681319 0.318681 0.788383 O\n0.318681 0.681319 0.788383 O\n0.818681 0.818681 0.288383 O\n0.181319 0.181319 0.288383 O\n0.000000 0.500000 0.383821 O\n0.500000 0.000000 0.883821 O\n0.000000 0.500000 0.616179 O\n0.500000 0.000000 0.116179 O\n0.500000 0.000000 0.383821 O\n0.000000 0.500000 0.883821 O\n0.500000 0.000000 0.616179 O\n0.000000 0.500000 0.116179 O\n0.500000 0.500000 0.367862 O\n0.000000 0.000000 0.867862 O\n0.500000 0.500000 0.632138 O\n0.000000 0.000000 0.132138 O\n0.500000 0.500000 0.095156 O\n0.000000 0.000000 0.595156 O\n0.500000 0.500000 0.904844 O\n0.000000 0.000000 0.404844 O\n","nsites":48,"nelements":4,"elements":["Ba","Sm","Sc","O"],"chemical_system":"Ba-O-Sc-Sm","density":6.162262932732492,"density_atomic":0.0695862114008944,"volume":689.7918284912269,"volume_molar":8.65421559639989,"formula_full":"Ba4 Sm8 Sc8 O28","formula_reduced":"BaSm2Sc2O7","formula_anonymous":"AB2C2D7","energy":-415.92883462,"energy_per_atom":-8.665184054583333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-396.69283462,"band_gap":3.5340000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004602,"is_theoretical":false,"updated_at":"2021-11-28T01:37:33.644000Z","spacegroup":136},{"id":"mp-558428","created_at":"2022-09-04T14:40:59.436843Z","structure_string":"Ba9 Sc2 Si6 O24\n1.0\n7.953894 -4.999904 0.000000\n7.953894 4.999904 0.000000\n4.810899 0.000000 8.069617\nBa Sc Si O\n9 2 6 24\ndirect\n0.562727 0.863947 0.247557 Ba\n0.663384 0.663384 0.663384 Ba\n0.752443 0.437273 0.136053 Ba\n0.863947 0.247557 0.562727 Ba\n0.000000 0.000000 0.000000 Ba\n0.136053 0.752443 0.437273 Ba\n0.437273 0.136053 0.752443 Ba\n0.336616 0.336616 0.336616 Ba\n0.247557 0.562727 0.863947 Ba\n0.835161 0.835161 0.835161 Sc\n0.164839 0.164839 0.164839 Sc\n0.415223 0.763602 0.050322 Si\n0.050322 0.415223 0.763602 Si\n0.763602 0.050322 0.415223 Si\n0.949678 0.584777 0.236398 Si\n0.236398 0.949678 0.584777 Si\n0.584777 0.236398 0.949678 Si\n0.364035 0.726049 0.929334 O\n0.904378 0.717172 0.060877 O\n0.095622 0.282828 0.939123 O\n0.929334 0.364035 0.726049 O\n0.772940 0.568767 0.379277 O\n0.379277 0.772940 0.568767 O\n0.717172 0.060877 0.904378 O\n0.060877 0.904378 0.717172 O\n0.635965 0.273951 0.070666 O\n0.050991 0.395816 0.209552 O\n0.949009 0.604184 0.790448 O\n0.568767 0.379277 0.772940 O\n0.395816 0.209552 0.050991 O\n0.273951 0.070666 0.635965 O\n0.790448 0.949009 0.604184 O\n0.620723 0.227060 0.431233 O\n0.070666 0.635965 0.273951 O\n0.431233 0.620723 0.227060 O\n0.604184 0.790448 0.949009 O\n0.939123 0.095622 0.282828 O\n0.726049 0.929334 0.364035 O\n0.227060 0.431233 0.620723 O\n0.282828 0.939123 0.095622 O\n0.209552 0.050991 0.395816 O\n","nsites":41,"nelements":4,"elements":["Ba","Sc","Si","O"],"chemical_system":"Ba-O-Sc-Si","density":4.85961680461588,"density_atomic":0.06387920074055456,"volume":641.8364588893581,"volume_molar":9.427389025199192,"formula_full":"Ba9 Sc2 Si6 O24","formula_reduced":"Ba9Sc2(SiO4)6","formula_anonymous":"A2B6C9D24","energy":-322.46336883,"energy_per_atom":-7.864960215365853,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-305.97536883,"band_gap":4.1673,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0024844,"is_theoretical":true,"updated_at":"2021-11-28T01:35:12.927000Z","spacegroup":148},{"id":"mp-1194834","created_at":"2022-09-04T14:48:26.168477Z","structure_string":"Ba2 Sc4 Si6 O20\n1.0\n12.084296 0.000000 0.000000\n0.000000 5.338328 0.000000\n0.000000 1.939111 6.370902\nBa Sc Si O\n2 4 6 20\ndirect\n0.250000 0.239123 0.022146 Ba\n0.750000 0.760877 0.977854 Ba\n0.100933 0.846234 0.677781 Sc\n0.600933 0.153766 0.322219 Sc\n0.899067 0.153766 0.322219 Sc\n0.399067 0.846234 0.677781 Sc\n0.250000 0.428564 0.486637 Si\n0.750000 0.571436 0.513363 Si\n0.053991 0.698185 0.210301 Si\n0.553991 0.301815 0.789699 Si\n0.946009 0.301815 0.789699 Si\n0.446009 0.698185 0.210301 Si\n0.250000 0.656643 0.605929 O\n0.750000 0.343357 0.394071 O\n0.250000 0.125095 0.634896 O\n0.750000 0.874905 0.365104 O\n0.143004 0.461652 0.329416 O\n0.643004 0.538348 0.670584 O\n0.856996 0.538348 0.670584 O\n0.356996 0.461652 0.329416 O\n0.940018 0.541680 0.201719 O\n0.440018 0.458320 0.798281 O\n0.059982 0.458320 0.798281 O\n0.559982 0.541680 0.201719 O\n0.111689 0.849962 0.985892 O\n0.611689 0.150038 0.014108 O\n0.888311 0.150038 0.014108 O\n0.388311 0.849962 0.985892 O\n0.042009 0.900240 0.356651 O\n0.542009 0.099760 0.643349 O\n0.957991 0.099760 0.643349 O\n0.457991 0.900240 0.356651 O\n","nsites":32,"nelements":4,"elements":["Ba","Sc","Si","O"],"chemical_system":"Ba-O-Sc-Si","density":3.809986377777672,"density_atomic":0.07786144237221787,"volume":410.9864783524493,"volume_molar":7.73443257217232,"formula_full":"Ba2 Sc4 Si6 O20","formula_reduced":"BaSc2Si3O10","formula_anonymous":"AB2C3D10","energy":-274.2255151,"energy_per_atom":-8.569547346875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-260.4855151,"band_gap":4.758,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008039,"is_theoretical":false,"updated_at":"2021-11-28T01:39:35.375000Z","spacegroup":11},{"id":"mp-3564","created_at":"2022-09-04T14:39:23.215299Z","structure_string":"Ba6 Sc12 O24\n1.0\n2.938670 4.963328 0.000000\n-2.938670 4.963328 0.000000\n0.000000 0.013130 20.740125\nBa Sc O\n6 12 24\ndirect\n0.942266 0.726576 0.137617 Ba\n0.273424 0.057734 0.362383 Ba\n0.057734 0.273424 0.862383 Ba\n0.726576 0.942266 0.637617 Ba\n0.607382 0.392618 0.250000 Ba\n0.392618 0.607382 0.750000 Ba\n0.958176 0.715845 0.447304 Sc\n0.284155 0.041824 0.052696 Sc\n0.041824 0.284155 0.552696 Sc\n0.715845 0.958176 0.947304 Sc\n0.616597 0.386965 0.070596 Sc\n0.613035 0.383403 0.429404 Sc\n0.383403 0.613035 0.929404 Sc\n0.386965 0.616597 0.570596 Sc\n0.939720 0.723311 0.304696 Sc\n0.276689 0.060280 0.195304 Sc\n0.060280 0.276689 0.695304 Sc\n0.723311 0.939720 0.804696 Sc\n0.817411 0.522222 0.375371 O\n0.477778 0.182589 0.124629 O\n0.182589 0.477778 0.624629 O\n0.522222 0.817411 0.875371 O\n0.073151 0.926849 0.250000 O\n0.926849 0.073151 0.750000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.000000 0.000000 O\n0.130298 0.396888 0.248537 O\n0.603112 0.869702 0.251463 O\n0.869702 0.603112 0.751463 O\n0.396888 0.130298 0.748537 O\n0.270438 0.594261 0.376396 O\n0.405739 0.729562 0.123604 O\n0.729562 0.405739 0.623604 O\n0.594261 0.270438 0.876396 O\n0.292638 0.402544 0.496653 O\n0.597456 0.707362 0.003347 O\n0.250142 0.964117 0.618939 O\n0.035883 0.749858 0.881061 O\n0.749858 0.035883 0.381061 O\n0.964117 0.250142 0.118939 O\n0.402544 0.292638 0.996653 O\n0.707362 0.597456 0.503347 O\n","nsites":42,"nelements":3,"elements":["Ba","Sc","O"],"chemical_system":"Ba-O-Sc","density":4.796018798826116,"density_atomic":0.06941992328845059,"volume":605.0136331249382,"volume_molar":8.674945858088993,"formula_full":"Ba6 Sc12 O24","formula_reduced":"BaSc2O4","formula_anonymous":"AB2C4","energy":-361.2198011500001,"energy_per_atom":-8.600471455952382,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-344.73180115,"band_gap":3.6729,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0001625,"is_theoretical":false,"updated_at":"2021-11-28T01:34:23.394000Z","spacegroup":15},{"id":"mp-755403","created_at":"2022-09-04T14:46:17.488721Z","structure_string":"Ba4 Sc4 O10\n1.0\n4.318224 4.598665 0.000000\n-4.318224 4.598665 0.000000\n0.000000 0.180865 8.425398\nBa Sc O\n4 4 10\ndirect\n0.734439 0.804208 0.305971 Ba\n0.804208 0.734439 0.805971 Ba\n0.195792 0.265561 0.194029 Ba\n0.265561 0.195792 0.694029 Ba\n0.756821 0.301135 0.478322 Sc\n0.301135 0.756821 0.978322 Sc\n0.698865 0.243179 0.021678 Sc\n0.243179 0.698865 0.521678 Sc\n0.500000 0.000000 0.000000 O\n0.261857 0.966824 0.411551 O\n0.966824 0.261857 0.911551 O\n0.777528 0.222472 0.250000 O\n0.500000 0.500000 0.500000 O\n0.222472 0.777528 0.750000 O\n0.500000 0.500000 0.000000 O\n0.033176 0.738143 0.088449 O\n0.738143 0.033176 0.588449 O\n0.000000 0.500000 0.500000 O\n","nsites":18,"nelements":3,"elements":["Ba","Sc","O"],"chemical_system":"Ba-O-Sc","density":4.412196790175904,"density_atomic":0.05379168440408689,"volume":334.6242118908704,"volume_molar":11.19530058728271,"formula_full":"Ba4 Sc4 O10","formula_reduced":"Ba2Sc2O5","formula_anonymous":"A2B2C5","energy":-143.99601984,"energy_per_atom":-7.99977888,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-137.12601984,"band_gap":3.2206,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":9.59e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.768000Z","spacegroup":15},{"id":"mp-755950","created_at":"2022-09-04T14:43:20.116080Z","structure_string":"Ba4 Sc4 O10\n1.0\n4.078036 0.000000 0.000000\n0.000000 6.000584 0.000000\n0.000000 0.000000 11.816795\nBa Sc O\n4 4 10\ndirect\n0.500000 0.227234 0.873741 Ba\n0.500000 0.272766 0.373741 Ba\n0.500000 0.727234 0.626259 Ba\n0.500000 0.772766 0.126259 Ba\n0.000000 0.257841 0.633285 Sc\n0.000000 0.242159 0.133285 Sc\n0.000000 0.757841 0.866715 Sc\n0.000000 0.742159 0.366715 Sc\n0.000000 0.000000 0.000000 O\n0.000000 0.035384 0.262516 O\n0.500000 0.194604 0.601591 O\n0.500000 0.305396 0.101591 O\n0.000000 0.464616 0.762516 O\n0.000000 0.500000 0.500000 O\n0.000000 0.535384 0.237484 O\n0.500000 0.694604 0.898409 O\n0.500000 0.805396 0.398409 O\n0.000000 0.964616 0.737484 O\n","nsites":18,"nelements":3,"elements":["Ba","Sc","O"],"chemical_system":"Ba-O-Sc","density":5.105848911588734,"density_atomic":0.06224840512070223,"volume":289.1640350479222,"volume_molar":9.674369565489782,"formula_full":"Ba4 Sc4 O10","formula_reduced":"Ba2Sc2O5","formula_anonymous":"A2B2C5","energy":-145.61936809,"energy_per_atom":-8.089964893888888,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.74936809,"band_gap":2.7100000000000004,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022924,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.095000Z","spacegroup":55}]}