{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-elements&page=10131","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-elements&page=10129","results":[{"id":"mp-531036","created_at":"2022-09-04T14:44:08.188325Z","structure_string":"Ba16 Nb14 S48\n1.0\n11.970988 0.000000 0.000000\n0.000000 9.039780 0.000000\n0.000000 5.951093 17.786446\nBa Nb S\n16 14 48\ndirect\n0.164250 0.692993 0.685226 Ba\n0.331708 0.183466 0.689117 Ba\n0.664250 0.307007 0.814774 Ba\n0.172712 0.939524 0.937492 Ba\n0.831708 0.816534 0.810883 Ba\n0.338496 0.434744 0.938162 Ba\n0.661504 0.565256 0.061838 Ba\n0.168292 0.183466 0.189117 Ba\n0.827288 0.060476 0.062508 Ba\n0.668292 0.816534 0.310883 Ba\n0.335750 0.692993 0.185226 Ba\n0.835750 0.307007 0.314774 Ba\n0.161504 0.434744 0.438162 Ba\n0.327288 0.939524 0.437492 Ba\n0.672712 0.060476 0.562508 Ba\n0.838496 0.565256 0.561838 Ba\n0.000006 0.109531 0.610301 Nb\n0.499994 0.752341 0.752844 Nb\n0.999994 0.247659 0.747156 Nb\n0.000234 0.375931 0.875379 Nb\n0.500006 0.890469 0.889699 Nb\n0.000000 0.500000 0.000000 Nb\n0.999766 0.624069 0.124621 Nb\n0.500006 0.247659 0.247156 Nb\n0.499994 0.109531 0.110301 Nb\n0.999994 0.890469 0.389699 Nb\n0.000006 0.752341 0.252844 Nb\n0.499766 0.375931 0.375379 Nb\n0.500000 0.500000 0.500000 Nb\n0.500234 0.624069 0.624621 Nb\n0.913336 0.871674 0.630795 S\n0.669251 0.683966 0.686163 S\n0.914134 0.503210 0.750799 S\n0.585816 0.370025 0.625686 S\n0.414134 0.496790 0.749201 S\n0.832684 0.189341 0.689088 S\n0.169251 0.316034 0.813837 S\n0.413336 0.128326 0.869205 S\n0.583456 0.999320 0.747976 S\n0.083456 0.000680 0.752024 S\n0.916333 0.123802 0.878375 S\n0.332684 0.810659 0.810912 S\n0.672912 0.933699 0.933719 S\n0.085816 0.629975 0.874314 S\n0.915963 0.753413 0.997914 S\n0.583956 0.623258 0.873365 S\n0.413354 0.738354 0.998430 S\n0.170276 0.560099 0.062409 S\n0.829724 0.439901 0.937591 S\n0.416044 0.376742 0.126635 S\n0.586646 0.261646 0.001570 S\n0.084037 0.246587 0.002086 S\n0.914184 0.370025 0.125686 S\n0.327088 0.066301 0.066281 S\n0.667316 0.189341 0.189088 S\n0.916544 0.999320 0.247976 S\n0.083667 0.876198 0.121625 S\n0.416544 0.000680 0.252024 S\n0.586664 0.871674 0.130795 S\n0.167316 0.810659 0.310912 S\n0.830749 0.683966 0.186163 S\n0.414184 0.629975 0.374314 S\n0.585866 0.503210 0.250799 S\n0.085866 0.496790 0.249201 S\n0.916044 0.623258 0.373365 S\n0.670276 0.439901 0.437591 S\n0.330749 0.316034 0.313837 S\n0.086664 0.128326 0.369205 S\n0.913354 0.261646 0.501570 S\n0.415963 0.246587 0.502086 S\n0.583667 0.123802 0.378375 S\n0.172912 0.066301 0.566281 S\n0.827088 0.933699 0.433719 S\n0.416333 0.876198 0.621625 S\n0.584037 0.753413 0.497914 S\n0.086646 0.738354 0.498430 S\n0.329724 0.560099 0.562409 S\n0.083956 0.376742 0.626635 S\n","nsites":78,"nelements":3,"elements":["Ba","Nb","S"],"chemical_system":"Ba-Nb-S","density":4.3455782650877115,"density_atomic":0.040524490920592265,"volume":1924.76199523002,"volume_molar":14.860497006120037,"formula_full":"Ba16 Nb14 S48","formula_reduced":"Ba8Nb7S24","formula_anonymous":"A7B8C24","energy":-506.13338282,"energy_per_atom":-6.4888895233333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-481.98938282,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0301178,"is_theoretical":true,"updated_at":"2021-11-28T01:36:34.200000Z","spacegroup":14},{"id":"mp-676580","created_at":"2022-09-04T14:48:10.799263Z","structure_string":"Ba11 Nb6 S28\n1.0\n7.020253 0.000000 0.000000\n-0.069440 12.035474 0.000000\n-3.448822 -2.085789 14.061885\nBa Nb S\n11 6 28\ndirect\n0.102496 0.033420 0.215395 Ba\n0.305042 0.105489 0.605514 Ba\n0.609362 0.533751 0.211286 Ba\n0.801899 0.593983 0.603531 Ba\n0.965587 0.657984 0.995771 Ba\n0.988100 0.280850 0.001346 Ba\n0.197585 0.399689 0.397419 Ba\n0.393532 0.460954 0.787942 Ba\n0.497752 0.854669 0.007147 Ba\n0.697516 0.899819 0.396149 Ba\n0.889090 0.965342 0.785321 Ba\n0.625400 0.216405 0.266768 Nb\n0.760238 0.243444 0.500136 Nb\n0.864863 0.292103 0.735262 Nb\n0.135680 0.701419 0.264167 Nb\n0.253808 0.755711 0.499680 Nb\n0.354441 0.787559 0.732438 Nb\n0.861936 0.283855 0.199276 S\n0.601019 0.028164 0.204872 S\n0.342477 0.283284 0.184921 S\n0.950979 0.151296 0.400424 S\n0.696189 0.395038 0.397034 S\n0.452455 0.155139 0.398482 S\n0.045011 0.353134 0.606627 S\n0.798612 0.100772 0.603110 S\n0.567703 0.352045 0.609334 S\n0.155114 0.213287 0.806939 S\n0.921233 0.468192 0.825635 S\n0.648766 0.215100 0.808299 S\n0.615822 0.448050 0.000232 S\n0.334153 0.786251 0.184556 S\n0.839517 0.778787 0.189692 S\n0.102101 0.525739 0.173451 S\n0.435477 0.648494 0.390160 S\n0.197076 0.896950 0.395819 S\n0.956460 0.646554 0.390483 S\n0.548325 0.846753 0.600668 S\n0.296750 0.604309 0.602847 S\n0.053206 0.845504 0.601959 S\n0.652734 0.717869 0.809274 S\n0.401222 0.971233 0.802744 S\n0.150782 0.722786 0.818172 S\n0.846725 0.008442 0.999722 S\n0.454237 0.594064 0.998039 S\n0.144401 0.008147 0.000310 S\n","nsites":45,"nelements":3,"elements":["Ba","Nb","S"],"chemical_system":"Ba-Nb-S","density":4.145143294983296,"density_atomic":0.03787503205693763,"volume":1188.117806272781,"volume_molar":15.90002815297133,"formula_full":"Ba11 Nb6 S28","formula_reduced":"Ba11(Nb3S14)2","formula_anonymous":"A6B11C28","energy":-276.70063692,"energy_per_atom":-6.148903042666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-262.61663692,"band_gap":0.4312,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0083338,"is_theoretical":true,"updated_at":"2021-11-28T01:38:29.664000Z","spacegroup":1},{"id":"mp-766302","created_at":"2022-09-04T14:48:11.246117Z","structure_string":"Ba5 Nb5 O14\n1.0\n4.140743 0.000000 0.000000\n0.000000 9.298456 0.000000\n0.000000 0.021688 9.314724\nBa Nb O\n5 5 14\ndirect\n0.500000 0.900700 0.299449 Ba\n0.500000 0.099300 0.700551 Ba\n0.500000 0.500000 0.500000 Ba\n0.500000 0.699173 0.900306 Ba\n0.500000 0.300827 0.099694 Ba\n0.000000 0.800452 0.600149 Nb\n0.000000 0.600768 0.201528 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.199548 0.399851 Nb\n0.000000 0.399232 0.798472 Nb\n0.500000 0.597781 0.195853 O\n0.500000 0.800032 0.600266 O\n0.500000 0.000000 0.000000 O\n0.500000 0.402219 0.804147 O\n0.500000 0.199968 0.399734 O\n0.000000 0.599895 0.703143 O\n0.000000 0.699568 0.402305 O\n0.000000 0.797495 0.097920 O\n0.000000 0.096331 0.200893 O\n0.000000 0.903669 0.799107 O\n0.000000 0.000000 0.500000 O\n0.000000 0.202505 0.902080 O\n0.000000 0.400105 0.296857 O\n0.000000 0.300432 0.597695 O\n","nsites":24,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.367115781943273,"density_atomic":0.0669194147217164,"volume":358.64031536742687,"volume_molar":8.99909358897265,"formula_full":"Ba5 Nb5 O14","formula_reduced":"Ba5Nb5O14","formula_anonymous":"A5B5C14","energy":-202.20124219,"energy_per_atom":-8.425051757916666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-192.58324219,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0052654,"is_theoretical":true,"updated_at":"2021-11-28T01:38:29.110000Z","spacegroup":10},{"id":"mp-757688","created_at":"2022-09-04T14:48:10.726750Z","structure_string":"Ba4 Nb32 O56\n1.0\n5.258551 -12.036657 0.000000\n5.258551 12.036657 0.000000\n0.000000 0.000000 9.584390\nBa Nb O\n4 32 56\ndirect\n0.376399 0.105998 0.494149 Ba\n0.894002 0.623601 0.994149 Ba\n0.623601 0.894002 0.994149 Ba\n0.105998 0.376399 0.494149 Ba\n0.737422 0.604620 0.623861 Nb\n0.395380 0.262578 0.123861 Nb\n0.892676 0.758539 0.374254 Nb\n0.241461 0.107324 0.874254 Nb\n0.031902 0.790471 0.617785 Nb\n0.209529 0.968098 0.117785 Nb\n0.538193 0.290897 0.882173 Nb\n0.709103 0.461807 0.382173 Nb\n0.858928 0.494103 0.622202 Nb\n0.357679 0.991660 0.874956 Nb\n0.008340 0.642321 0.374956 Nb\n0.505897 0.141072 0.122202 Nb\n0.681713 0.188774 0.637032 Nb\n0.811226 0.318287 0.137032 Nb\n0.188774 0.681713 0.637032 Nb\n0.318287 0.811226 0.137032 Nb\n0.642321 0.008340 0.374956 Nb\n0.494103 0.858928 0.622202 Nb\n0.991660 0.357679 0.874956 Nb\n0.141072 0.505897 0.122202 Nb\n0.290897 0.538193 0.882173 Nb\n0.968098 0.209529 0.117785 Nb\n0.461807 0.709103 0.382173 Nb\n0.790471 0.031902 0.617785 Nb\n0.262578 0.395380 0.123861 Nb\n0.758539 0.892676 0.374254 Nb\n0.604620 0.737422 0.623861 Nb\n0.107324 0.241461 0.874254 Nb\n0.409683 0.409683 0.616610 Nb\n0.911055 0.911055 0.883239 Nb\n0.088945 0.088945 0.383239 Nb\n0.590317 0.590317 0.116610 Nb\n0.725986 0.600358 0.243810 O\n0.895744 0.771800 0.758690 O\n0.399642 0.274014 0.743810 O\n0.228200 0.104256 0.258690 O\n0.560461 0.434085 0.506986 O\n0.059866 0.933573 0.992062 O\n0.066427 0.940134 0.492062 O\n0.565915 0.439539 0.006986 O\n0.528772 0.278955 0.259040 O\n0.721045 0.471228 0.759040 O\n0.031838 0.781949 0.241758 O\n0.218051 0.968162 0.741758 O\n0.688019 0.314971 0.508745 O\n0.685029 0.311981 0.008745 O\n0.177216 0.798993 0.505565 O\n0.201007 0.822784 0.005565 O\n0.848224 0.472890 0.247572 O\n0.344297 0.967426 0.241287 O\n0.032574 0.655703 0.741287 O\n0.527110 0.151776 0.747572 O\n0.013999 0.520062 0.511282 O\n0.479938 0.986001 0.011282 O\n0.161770 0.663830 0.245224 O\n0.663830 0.161770 0.245224 O\n0.838230 0.336170 0.745224 O\n0.336170 0.838230 0.745224 O\n0.986001 0.479938 0.011282 O\n0.520062 0.013999 0.511282 O\n0.967426 0.344297 0.241287 O\n0.151776 0.527110 0.747572 O\n0.655703 0.032574 0.741287 O\n0.472890 0.848224 0.247572 O\n0.798993 0.177216 0.505565 O\n0.822784 0.201007 0.005565 O\n0.314971 0.688019 0.508745 O\n0.311981 0.685029 0.008745 O\n0.471228 0.721045 0.759040 O\n0.278955 0.528772 0.259040 O\n0.781949 0.031838 0.241758 O\n0.968162 0.218051 0.741758 O\n0.434085 0.560461 0.506986 O\n0.933573 0.059866 0.992062 O\n0.439539 0.565915 0.006986 O\n0.940134 0.066427 0.492062 O\n0.600358 0.725986 0.243810 O\n0.104256 0.228200 0.258690 O\n0.274014 0.399642 0.743810 O\n0.771800 0.895744 0.758690 O\n0.930613 0.930612 0.270434 O\n0.749507 0.749507 0.499228 O\n0.250493 0.250493 0.999228 O\n0.749878 0.749878 0.001253 O\n0.069388 0.069387 0.770434 O\n0.568612 0.568612 0.730207 O\n0.250122 0.250122 0.501253 O\n0.431388 0.431388 0.230207 O\n","nsites":92,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.046941159732788,"density_atomic":0.07582656439936711,"volume":1213.2951127186752,"volume_molar":7.941993426317314,"formula_full":"Ba4 Nb32 O56","formula_reduced":"BaNb8O14","formula_anonymous":"AB8C14","energy":-871.45501948,"energy_per_atom":-9.47233716826087,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-832.9830194799999,"band_gap":0.3380999999999998,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0002642,"is_theoretical":true,"updated_at":"2021-11-28T01:38:30.979000Z","spacegroup":36},{"id":"mp-1229163","created_at":"2022-09-04T14:45:09.018075Z","structure_string":"Ba4 Nb25 O40\n1.0\n4.152923 0.000000 0.000000\n0.000000 6.703953 0.000000\n0.000000 0.059055 33.539922\nBa Nb O\n4 25 40\ndirect\n0.000000 0.000618 0.801166 Ba\n0.000000 0.000192 0.600103 Ba\n0.000000 0.999808 0.399897 Ba\n0.000000 0.999382 0.198834 Ba\n0.000000 0.500061 0.699945 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.499939 0.300055 Nb\n0.000000 0.498731 0.099615 Nb\n0.000000 0.501269 0.900385 Nb\n0.500000 0.211250 0.719690 Nb\n0.500000 0.211494 0.519407 Nb\n0.500000 0.211102 0.319399 Nb\n0.500000 0.208759 0.119959 Nb\n0.500000 0.204673 0.923762 Nb\n0.500000 0.788898 0.680601 Nb\n0.500000 0.788506 0.480593 Nb\n0.500000 0.788750 0.280310 Nb\n0.500000 0.795327 0.076238 Nb\n0.500000 0.791241 0.880041 Nb\n0.500000 0.596859 0.758195 Nb\n0.500000 0.597582 0.557804 Nb\n0.500000 0.597213 0.357756 Nb\n0.500000 0.601245 0.157086 Nb\n0.500000 0.616857 0.960120 Nb\n0.500000 0.402787 0.642244 Nb\n0.500000 0.402418 0.442196 Nb\n0.500000 0.403141 0.241805 Nb\n0.500000 0.383143 0.039880 Nb\n0.500000 0.398755 0.842914 Nb\n0.500000 0.299199 0.780067 O\n0.500000 0.299869 0.579949 O\n0.500000 0.299707 0.380053 O\n0.500000 0.302825 0.180401 O\n0.500000 0.309081 0.978990 O\n0.500000 0.700293 0.619947 O\n0.500000 0.700131 0.420051 O\n0.500000 0.700801 0.219933 O\n0.500000 0.690919 0.021010 O\n0.500000 0.697175 0.819599 O\n0.500000 0.899616 0.739903 O\n0.500000 0.900270 0.540014 O\n0.500000 0.899744 0.340024 O\n0.500000 0.898550 0.139568 O\n0.500000 0.900215 0.938176 O\n0.500000 0.100256 0.659976 O\n0.500000 0.099730 0.459986 O\n0.500000 0.100384 0.260097 O\n0.500000 0.099785 0.061824 O\n0.500000 0.101450 0.860432 O\n0.000000 0.203725 0.722044 O\n0.000000 0.203712 0.522163 O\n0.000000 0.203692 0.322247 O\n0.000000 0.204760 0.123131 O\n0.000000 0.205060 0.920960 O\n0.000000 0.796308 0.677753 O\n0.000000 0.796288 0.477837 O\n0.000000 0.796275 0.277956 O\n0.000000 0.794940 0.079040 O\n0.000000 0.795240 0.876869 O\n0.000000 0.610700 0.759191 O\n0.000000 0.610631 0.559288 O\n0.000000 0.610543 0.359356 O\n0.000000 0.611236 0.159060 O\n0.000000 0.607987 0.959124 O\n0.000000 0.389457 0.640644 O\n0.000000 0.389369 0.440712 O\n0.000000 0.389300 0.240809 O\n0.000000 0.392013 0.040876 O\n0.000000 0.388764 0.840940 O\n","nsites":69,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.24524858734365,"density_atomic":0.07389281348104976,"volume":933.7849886808742,"volume_molar":8.149832813639465,"formula_full":"Ba4 Nb25 O40","formula_reduced":"Ba4Nb25O40","formula_anonymous":"A4B25C40","energy":-649.68306753,"energy_per_atom":-9.415696630869565,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-622.20306753,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014159,"is_theoretical":true,"updated_at":"2021-11-28T01:36:47.561000Z","spacegroup":10},{"id":"mp-3563","created_at":"2022-09-04T14:42:40.315222Z","structure_string":"Ba5 Nb4 O15\n1.0\n2.944360 -5.099781 0.000000\n2.944360 5.099781 0.000000\n0.000000 0.000000 12.002723\nBa Nb O\n5 4 15\ndirect\n0.666667 0.333333 0.570927 Ba\n0.333333 0.666667 0.429073 Ba\n0.666667 0.333333 0.208251 Ba\n0.333333 0.666667 0.791749 Ba\n0.000000 0.000000 0.000000 Ba\n0.666667 0.333333 0.895094 Nb\n0.333333 0.666667 0.104906 Nb\n0.000000 0.000000 0.316611 Nb\n0.000000 0.000000 0.683389 Nb\n0.836231 0.163769 0.387275 O\n0.836231 0.672462 0.387275 O\n0.327538 0.163769 0.387275 O\n0.672462 0.836231 0.612725 O\n0.163769 0.327538 0.612725 O\n0.163769 0.836231 0.612725 O\n0.830680 0.169320 0.808233 O\n0.830680 0.661360 0.808233 O\n0.338640 0.169320 0.808233 O\n0.500000 0.000000 0.000000 O\n0.000000 0.500000 0.000000 O\n0.500000 0.500000 0.000000 O\n0.169320 0.830680 0.191767 O\n0.169320 0.338640 0.191767 O\n0.661360 0.830680 0.191767 O\n","nsites":24,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":5.980751010960604,"density_atomic":0.06658233581911228,"volume":360.4559633534344,"volume_molar":9.0446522878991,"formula_full":"Ba5 Nb4 O15","formula_reduced":"Ba5Nb4O15","formula_anonymous":"A4B5C15","energy":-202.73682835,"energy_per_atom":-8.447367847916667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-192.43182835,"band_gap":2.5999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008452,"is_theoretical":false,"updated_at":"2021-11-28T01:35:49.443000Z","spacegroup":164},{"id":"mp-28675","created_at":"2022-09-04T14:46:55.821597Z","structure_string":"Ba2 Nb15 O32\n1.0\n12.298006 -3.949517 0.000000\n12.298006 3.949517 0.000000\n11.029615 0.000000 6.722146\nBa Nb O\n2 15 32\ndirect\n0.638625 0.638625 0.638625 Ba\n0.361375 0.361375 0.361375 Ba\n0.860776 0.860776 0.860776 Nb\n0.139224 0.139224 0.139224 Nb\n0.726332 0.556358 0.315928 Nb\n0.315928 0.726332 0.556358 Nb\n0.556358 0.315928 0.726332 Nb\n0.273668 0.443642 0.684072 Nb\n0.684072 0.273668 0.443642 Nb\n0.443642 0.684072 0.273668 Nb\n0.921569 0.810677 0.469316 Nb\n0.469316 0.921569 0.810677 Nb\n0.810677 0.469316 0.921569 Nb\n0.078431 0.189323 0.530684 Nb\n0.530684 0.078431 0.189323 Nb\n0.189323 0.530684 0.078431 Nb\n0.000000 0.000000 0.000000 Nb\n0.956365 0.184327 0.763693 O\n0.763693 0.956365 0.184327 O\n0.184327 0.763693 0.956365 O\n0.043635 0.815673 0.236307 O\n0.236307 0.043635 0.815673 O\n0.815673 0.236307 0.043635 O\n0.470268 0.352393 0.057378 O\n0.057378 0.470268 0.352393 O\n0.352393 0.057378 0.470268 O\n0.529732 0.647607 0.942622 O\n0.942622 0.529732 0.647607 O\n0.647607 0.942622 0.529732 O\n0.069600 0.958320 0.659609 O\n0.659609 0.069600 0.958320 O\n0.958320 0.659609 0.069600 O\n0.930400 0.041680 0.340391 O\n0.340391 0.930400 0.041680 O\n0.537084 0.800726 0.366291 O\n0.800726 0.366291 0.537084 O\n0.366291 0.537084 0.800726 O\n0.462916 0.199274 0.633709 O\n0.199274 0.633709 0.462916 O\n0.633709 0.462916 0.199274 O\n0.762738 0.073058 0.663369 O\n0.073058 0.663369 0.762738 O\n0.663369 0.762738 0.073058 O\n0.237262 0.926942 0.336631 O\n0.926942 0.336631 0.237262 O\n0.336631 0.237262 0.926942 O\n0.238094 0.238094 0.238094 O\n0.761906 0.761906 0.761906 O\n0.041680 0.340391 0.930400 O\n","nsites":49,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":5.544148875556824,"density_atomic":0.07503768990445331,"volume":653.0051772968022,"volume_molar":8.025487948347141,"formula_full":"Ba2 Nb15 O32","formula_reduced":"Ba2Nb15O32","formula_anonymous":"A2B15C32","energy":-460.20748168000006,"energy_per_atom":-9.391989422040817,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-438.22348168,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.0012135,"is_theoretical":false,"updated_at":"2021-11-28T01:37:51.869000Z","spacegroup":148},{"id":"mp-555050","created_at":"2022-09-04T14:39:58.431393Z","structure_string":"Ba4 Nb8 O24\n1.0\n3.999876 -6.211738 0.000000\n3.999876 6.211738 0.000000\n0.000000 0.000000 10.490118\nBa Nb O\n4 8 24\ndirect\n0.424369 0.575631 0.750000 Ba\n0.131029 0.868971 0.250000 Ba\n0.575631 0.424369 0.250000 Ba\n0.868971 0.131029 0.750000 Ba\n0.413795 0.127230 0.921802 Nb\n0.872770 0.586205 0.578198 Nb\n0.586205 0.872770 0.421802 Nb\n0.635556 0.911954 0.071672 Nb\n0.127230 0.413795 0.078198 Nb\n0.088046 0.364444 0.428328 Nb\n0.364444 0.088046 0.571672 Nb\n0.911954 0.635556 0.928328 Nb\n0.880095 0.121598 0.463591 O\n0.920955 0.520386 0.109657 O\n0.121598 0.880095 0.536409 O\n0.344046 0.661406 0.385669 O\n0.878402 0.119905 0.036409 O\n0.661406 0.344046 0.614331 O\n0.655954 0.338594 0.885669 O\n0.299474 0.299474 0.000000 O\n0.703413 0.865357 0.249754 O\n0.338594 0.655954 0.114331 O\n0.079045 0.479614 0.609657 O\n0.308715 0.308715 0.500000 O\n0.479614 0.079045 0.390343 O\n0.865357 0.703413 0.750246 O\n0.520386 0.920955 0.890343 O\n0.700526 0.700526 0.500000 O\n0.075987 0.481940 0.892239 O\n0.924013 0.518060 0.392239 O\n0.481940 0.075987 0.107761 O\n0.119905 0.878402 0.963591 O\n0.134643 0.296587 0.250246 O\n0.691285 0.691285 0.000000 O\n0.518060 0.924013 0.607761 O\n0.296587 0.134643 0.749754 O\n","nsites":36,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":5.340650920157051,"density_atomic":0.06906093819748564,"volume":521.27875669825,"volume_molar":8.720039022318486,"formula_full":"Ba4 Nb8 O24","formula_reduced":"BaNb2O6","formula_anonymous":"AB2C6","energy":-322.64626605,"energy_per_atom":-8.962396279166667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-306.15826605,"band_gap":2.9041,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011367,"is_theoretical":false,"updated_at":"2021-11-28T01:34:44.959000Z","spacegroup":20},{"id":"mp-753689","created_at":"2022-09-04T14:46:29.021884Z","structure_string":"Ba2 Nb8 O11\n1.0\n-3.002050 3.002050 8.255776\n3.002050 -3.002050 8.255776\n3.002050 3.002050 -8.255776\nBa Nb O\n2 8 11\ndirect\n0.500000 0.000000 0.500000 Ba\n0.000000 0.500000 0.500000 Ba\n0.000000 0.500000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.500000 0.500000 0.500000 Nb\n0.126865 0.126865 0.000000 Nb\n0.626652 0.626652 0.000000 Nb\n0.500000 0.000000 0.000000 Nb\n0.873135 0.873135 0.000000 Nb\n0.373348 0.373348 0.000000 Nb\n0.500000 0.500000 0.000000 O\n0.871658 0.370027 0.000000 O\n0.871658 0.871658 0.501631 O\n0.250000 0.750000 0.500000 O\n0.370027 0.370027 0.498369 O\n0.629973 0.128342 0.000000 O\n0.370027 0.871658 0.000000 O\n0.750000 0.250000 0.500000 O\n0.128342 0.128342 0.498369 O\n0.629973 0.629973 0.501631 O\n0.128342 0.629973 0.000000 O\n","nsites":21,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.6613575845076705,"density_atomic":0.07056113532150186,"volume":297.61425895879455,"volume_molar":8.534642664918819,"formula_full":"Ba2 Nb8 O11","formula_reduced":"Ba2Nb8O11","formula_anonymous":"A2B8C11","energy":-193.45402999,"energy_per_atom":-9.212096666190476,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.89702999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005465,"is_theoretical":true,"updated_at":"2021-11-28T01:37:43.524000Z","spacegroup":139},{"id":"mp-780569","created_at":"2022-09-04T14:42:11.961796Z","structure_string":"Ba8 Nb7 O24\n1.0\n2.967479 -5.139825 0.000000\n2.967479 5.139825 0.000000\n0.000000 0.000000 19.233573\nBa Nb O\n8 7 24\ndirect\n0.666667 0.333333 0.132209 Ba\n0.666667 0.333333 0.755254 Ba\n0.333333 0.666667 0.985641 Ba\n0.666667 0.333333 0.365982 Ba\n0.333333 0.666667 0.504312 Ba\n0.000000 0.000000 0.249152 Ba\n0.000000 0.000000 0.854575 Ba\n0.000000 0.000000 0.632481 Ba\n0.666667 0.333333 0.563397 Nb\n0.333333 0.666667 0.182706 Nb\n0.333333 0.666667 0.318165 Nb\n0.333333 0.666667 0.697347 Nb\n0.666667 0.333333 0.933661 Nb\n0.000000 0.000000 0.059469 Nb\n0.000000 0.000000 0.438923 Nb\n0.494515 0.505485 0.250413 O\n0.328455 0.164227 0.007601 O\n0.334686 0.167343 0.498809 O\n0.503340 0.496660 0.620536 O\n0.509824 0.490176 0.883268 O\n0.503340 0.006679 0.620536 O\n0.509824 0.019647 0.883268 O\n0.494515 0.989030 0.250413 O\n0.660520 0.830260 0.741279 O\n0.993321 0.496660 0.620536 O\n0.980353 0.490176 0.883268 O\n0.835773 0.164227 0.007601 O\n0.832657 0.167343 0.498809 O\n0.672984 0.836492 0.126972 O\n0.671947 0.835974 0.376866 O\n0.010970 0.505485 0.250413 O\n0.164026 0.328053 0.376866 O\n0.835773 0.671545 0.007601 O\n0.832657 0.665314 0.498809 O\n0.163508 0.327016 0.126972 O\n0.169740 0.339480 0.741279 O\n0.163508 0.836492 0.126972 O\n0.164026 0.835974 0.376866 O\n0.169740 0.830260 0.741279 O\n","nsites":39,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.036748159752806,"density_atomic":0.06647198600153001,"volume":586.7133261085704,"volume_molar":9.059667270752806,"formula_full":"Ba8 Nb7 O24","formula_reduced":"Ba8Nb7O24","formula_anonymous":"A7B8C24","energy":-329.83434741,"energy_per_atom":-8.45729095923077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-313.3463474100001,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0453584,"is_theoretical":true,"updated_at":"2021-11-28T01:35:41.362000Z","spacegroup":156},{"id":"mp-21644","created_at":"2022-09-04T14:47:55.338763Z","structure_string":"Ba2 Nb16 O28\n1.0\n6.024792 0.000000 0.000000\n0.000000 9.508603 0.000000\n0.000000 0.000000 10.406826\nBa Nb O\n2 16 28\ndirect\n0.500000 0.500000 0.000000 Ba\n0.500000 0.000000 0.500000 Ba\n0.000000 0.382459 0.164062 Nb\n0.000000 0.617541 0.835938 Nb\n0.000000 0.882459 0.335938 Nb\n0.000000 0.117541 0.664062 Nb\n0.500000 0.380487 0.664356 Nb\n0.500000 0.619513 0.335644 Nb\n0.500000 0.880487 0.835644 Nb\n0.500000 0.119513 0.164356 Nb\n0.731492 0.623703 0.576422 Nb\n0.731492 0.376297 0.423578 Nb\n0.268508 0.123703 0.923578 Nb\n0.268508 0.876297 0.076422 Nb\n0.268508 0.376297 0.423578 Nb\n0.268508 0.623703 0.576422 Nb\n0.731492 0.876297 0.076422 Nb\n0.731492 0.123703 0.923578 Nb\n0.746962 0.505282 0.752928 O\n0.746962 0.494718 0.247072 O\n0.253038 0.005282 0.747072 O\n0.253038 0.994718 0.252928 O\n0.253038 0.494718 0.247072 O\n0.253038 0.505282 0.752928 O\n0.746962 0.994718 0.252928 O\n0.746962 0.005282 0.747072 O\n0.250217 0.743567 0.912827 O\n0.250217 0.256433 0.087173 O\n0.749783 0.243567 0.587173 O\n0.749783 0.756433 0.412827 O\n0.749783 0.256433 0.087173 O\n0.749783 0.743567 0.912827 O\n0.250217 0.756433 0.412827 O\n0.250217 0.243567 0.587173 O\n0.000000 0.500000 0.000000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.231843 0.822215 O\n0.000000 0.768157 0.177785 O\n0.000000 0.731843 0.677785 O\n0.000000 0.268157 0.322215 O\n0.500000 0.243745 0.344182 O\n0.500000 0.756255 0.655818 O\n0.500000 0.743745 0.155818 O\n0.500000 0.256255 0.844182 O\n0.000000 0.000000 0.000000 O\n0.000000 0.500000 0.500000 O\n","nsites":46,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.153116370772819,"density_atomic":0.07715796506374847,"volume":596.1795384571699,"volume_molar":7.804950214828065,"formula_full":"Ba2 Nb16 O28","formula_reduced":"BaNb8O14","formula_anonymous":"AB8C14","energy":-435.55894494,"energy_per_atom":-9.468672716086957,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-416.32294494,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.000872,"is_theoretical":false,"updated_at":"2021-11-28T01:38:18.481000Z","spacegroup":55},{"id":"mp-19796","created_at":"2022-09-04T14:47:22.323018Z","structure_string":"Ba2 Nb5 O9\n1.0\n4.228391 0.000000 0.000000\n0.000000 4.228391 0.000000\n0.000000 0.000000 12.411373\nBa Nb O\n2 5 9\ndirect\n0.000000 0.000000 0.831348 Ba\n0.000000 0.000000 0.168652 Ba\n0.500000 0.500000 0.000000 Nb\n0.500000 0.500000 0.662675 Nb\n0.500000 0.500000 0.337325 Nb\n0.500000 0.000000 0.500000 Nb\n0.000000 0.500000 0.500000 Nb\n0.000000 0.500000 0.000000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.500000 0.838552 O\n0.500000 0.500000 0.161448 O\n0.000000 0.500000 0.672239 O\n0.500000 0.000000 0.672239 O\n0.000000 0.500000 0.327761 O\n0.000000 0.000000 0.500000 O\n0.500000 0.000000 0.327761 O\n","nsites":16,"nelements":3,"elements":["Ba","Nb","O"],"chemical_system":"Ba-Nb-O","density":6.608889062146433,"density_atomic":0.07210242565495796,"volume":221.90654273639953,"volume_molar":8.35220272452221,"formula_full":"Ba2 Nb5 O9","formula_reduced":"Ba2Nb5O9","formula_anonymous":"A2B5C9","energy":-144.89326655,"energy_per_atom":-9.055829159375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.71026655,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0320629,"is_theoretical":false,"updated_at":"2021-11-28T01:37:58.311000Z","spacegroup":123}]}