{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12191","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=12189","results":[{"id":"mp-1044121","created_at":"2022-09-04T14:43:23.894683Z","structure_string":"La2 Mg2 Fe2 Sn2 O12\n1.0\n5.640877 0.000000 0.000000\n0.000000 5.440892 0.000000\n0.000000 5.353709 7.932512\nLa Mg Fe Sn O\n2 2 2 2 12\ndirect\n0.291588 0.236802 0.751238 La\n0.708412 0.236802 0.251238 La\n0.807900 0.776983 0.751488 Mg\n0.192100 0.776983 0.251488 Mg\n0.751740 0.999981 0.999907 Fe\n0.248260 0.999981 0.499907 Fe\n0.751573 0.498910 0.502928 Sn\n0.248427 0.498910 0.002928 Sn\n0.281993 0.391685 0.251079 O\n0.443365 0.119789 0.063805 O\n0.441340 0.753061 0.436183 O\n0.558660 0.753061 0.936183 O\n0.556635 0.119789 0.563805 O\n0.718007 0.391685 0.751079 O\n0.808444 0.658524 0.247634 O\n0.978187 0.848919 0.433674 O\n0.967883 0.215348 0.062064 O\n0.032117 0.215348 0.562064 O\n0.021813 0.848919 0.933674 O\n0.191556 0.658524 0.747634 O\n","nsites":20,"nelements":5,"elements":["La","Mg","Fe","Sn","O"],"chemical_system":"Fe-La-Mg-O-Sn","density":5.917019391142252,"density_atomic":0.08214904566282459,"volume":243.45991896349832,"volume_molar":7.330749507081901,"formula_full":"La2 Mg2 Fe2 Sn2 O12","formula_reduced":"LaMgFeSnO6","formula_anonymous":"ABCDE6","energy":-148.94849196,"energy_per_atom":-7.4474245980000005,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-136.19249196,"band_gap":2.1909,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":10.0033697,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.708000Z","spacegroup":7},{"id":"mp-1034711","created_at":"2022-09-04T14:43:18.154987Z","structure_string":"Hf1 Mg14 Ni1 O16\n1.0\n8.601227 0.000000 -0.000000\n0.000000 8.794795 0.000000\n0.000000 0.000000 4.261761\nHf Mg Ni O\n1 14 1 16\ndirect\n0.000000 0.500000 -0.000000 Hf\n0.500000 0.000000 -0.000000 Mg\n0.500000 0.500000 -0.000000 Mg\n0.000000 0.231847 0.500000 Mg\n0.000000 0.768153 0.500000 Mg\n0.500000 0.246682 0.500000 Mg\n0.500000 0.753318 0.500000 Mg\n0.248727 0.000000 0.500000 Mg\n0.258041 0.500000 0.500000 Mg\n0.751273 0.000000 0.500000 Mg\n0.741959 0.500000 0.500000 Mg\n0.252847 0.239110 0.000000 Mg\n0.252847 0.760890 -0.000000 Mg\n0.747153 0.239110 0.000000 Mg\n0.747153 0.760890 0.000000 Mg\n0.000000 0.000000 -0.000000 Ni\n0.261674 0.000000 -0.000000 O\n0.254551 0.500000 -0.000000 O\n0.738326 0.000000 -0.000000 O\n0.745449 0.500000 -0.000000 O\n0.248116 0.249477 0.500000 O\n0.248116 0.750523 0.500000 O\n0.751884 0.249477 0.500000 O\n0.751884 0.750523 0.500000 O\n0.000000 0.000000 0.500000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n0.500000 0.500000 0.500000 O\n0.000000 0.267687 -0.000000 O\n-0.000000 0.732313 -0.000000 O\n0.500000 0.252265 -0.000000 O\n0.500000 0.747735 -0.000000 O\n","nsites":32,"nelements":4,"elements":["Hf","Mg","Ni","O"],"chemical_system":"Hf-Mg-Ni-O","density":4.292894311344293,"density_atomic":0.09926011114713247,"volume":322.38529284504483,"volume_molar":6.067030038958378,"formula_full":"Hf1 Mg14 Ni1 O16","formula_reduced":"HfMg14NiO16","formula_anonymous":"ABC14D16","energy":-208.91619792,"energy_per_atom":-6.528631185,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-195.38319792,"band_gap":0.0,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":0.9640211,"is_theoretical":true,"updated_at":"2021-11-28T01:36:09.202000Z","spacegroup":47},{"id":"mp-532604","created_at":"2022-09-04T14:43:15.854070Z","structure_string":"Na4 Zr24 B4 I10 Cl46\n1.0\n13.621453 0.000000 0.000000\n0.000000 13.498072 0.000000\n0.000000 0.007830 13.499462\nNa Zr B I Cl\n4 24 4 10 46\ndirect\n0.465999 0.715739 0.282782 Na\n0.534001 0.715739 0.782782 Na\n0.969721 0.776162 0.284277 Na\n0.030279 0.776162 0.784277 Na\n0.900995 0.051076 0.436574 Zr\n0.099005 0.051076 0.936574 Zr\n0.206243 0.066641 0.152035 Zr\n0.793757 0.066641 0.652035 Zr\n0.684578 0.154592 0.453363 Zr\n0.315422 0.154592 0.953363 Zr\n0.186703 0.345341 0.453744 Zr\n0.813297 0.345341 0.953744 Zr\n0.703948 0.433192 0.152692 Zr\n0.296052 0.433192 0.652692 Zr\n0.401894 0.450619 0.436991 Zr\n0.598106 0.450619 0.936991 Zr\n0.900078 0.541760 0.064477 Zr\n0.099922 0.541760 0.564477 Zr\n0.205036 0.560547 0.348001 Zr\n0.794964 0.560547 0.848001 Zr\n0.686868 0.649774 0.045388 Zr\n0.313132 0.649774 0.545388 Zr\n0.811958 0.850178 0.544191 Zr\n0.188042 0.850178 0.044191 Zr\n0.300762 0.938019 0.847868 Zr\n0.699238 0.938019 0.347868 Zr\n0.401582 0.957192 0.064687 Zr\n0.598418 0.957192 0.564687 Zr\n0.250670 0.003095 0.999064 B\n0.749330 0.003095 0.499064 B\n0.250816 0.496654 0.500326 B\n0.749184 0.496654 0.000326 B\n0.116916 0.131750 0.369432 I\n0.883084 0.131750 0.869432 I\n0.616500 0.368663 0.368593 I\n0.383500 0.368663 0.868593 I\n0.885257 0.635433 0.634904 I\n0.114743 0.635433 0.134904 I\n0.388432 0.862899 0.636641 I\n0.611568 0.862899 0.136641 I\n0.871858 0.983108 0.232184 I\n0.128142 0.983108 0.732184 I\n0.366431 0.019880 0.238859 Cl\n0.633569 0.019880 0.738859 Cl\n0.624709 0.097661 0.283871 Cl\n0.375291 0.097661 0.783871 Cl\n0.487781 0.117816 0.021279 Cl\n0.512219 0.117816 0.521279 Cl\n0.038372 0.126260 0.096564 Cl\n0.961628 0.126260 0.596564 Cl\n0.844564 0.219866 0.379127 Cl\n0.155436 0.219866 0.879127 Cl\n0.273100 0.239080 0.117346 Cl\n0.726900 0.239080 0.617346 Cl\n0.770233 0.260584 0.117573 Cl\n0.229767 0.260584 0.617573 Cl\n0.346722 0.282279 0.377846 Cl\n0.653278 0.282279 0.877846 Cl\n0.533333 0.379943 0.098184 Cl\n0.466667 0.379943 0.598184 Cl\n0.986425 0.381752 0.019967 Cl\n0.013575 0.381752 0.519967 Cl\n0.130610 0.402257 0.282427 Cl\n0.869390 0.402257 0.782427 Cl\n0.865173 0.479841 0.239060 Cl\n0.134827 0.479841 0.739060 Cl\n0.369208 0.523017 0.261208 Cl\n0.630792 0.523017 0.761208 Cl\n0.629950 0.597566 0.217964 Cl\n0.370050 0.597566 0.717964 Cl\n0.512569 0.618029 0.977130 Cl\n0.487431 0.618029 0.477130 Cl\n0.034068 0.619438 0.402817 Cl\n0.965932 0.619438 0.902817 Cl\n0.847499 0.717030 0.118283 Cl\n0.152501 0.717030 0.618283 Cl\n0.272159 0.737996 0.381242 Cl\n0.727841 0.737996 0.881242 Cl\n0.769879 0.761413 0.381140 Cl\n0.230121 0.761413 0.881140 Cl\n0.347812 0.781671 0.118439 Cl\n0.652188 0.781671 0.618439 Cl\n0.469826 0.878826 0.904350 Cl\n0.530174 0.878826 0.404350 Cl\n0.013576 0.883281 0.977168 Cl\n0.986424 0.883281 0.477168 Cl\n0.133223 0.901982 0.217442 Cl\n0.866777 0.901982 0.717442 Cl\n","nsites":88,"nelements":5,"elements":["Na","Zr","B","I","Cl"],"chemical_system":"B-Cl-I-Na-Zr","density":3.4952562125829587,"density_atomic":0.03545447303955285,"volume":2482.05635158722,"volume_molar":16.985559913079875,"formula_full":"Na4 Zr24 B4 I10 Cl46","formula_reduced":"Na2Zr12B2I5Cl23","formula_anonymous":"A2B2C5D12E23","energy":-513.6678577600001,"energy_per_atom":-5.837134747272728,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-481.63385776,"band_gap":1.0515000000000003,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":7.94e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:02.911000Z","spacegroup":7},{"id":"mp-1110756","created_at":"2022-09-04T14:43:18.158450Z","structure_string":"K2 Rb1 Nd1 Cl6\n1.0\n0.000000 5.839013 5.839013\n5.839013 0.000000 5.839013\n5.839013 5.839013 0.000000\nK Rb Nd Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 K\n0.250000 0.250000 0.250000 K\n0.500000 0.500000 0.500000 Rb\n0.000000 0.000000 0.000000 Nd\n0.766480 0.233520 0.233520 Cl\n0.233520 0.233520 0.766480 Cl\n0.233520 0.766480 0.766480 Cl\n0.233520 0.766480 0.233520 Cl\n0.766480 0.233520 0.766480 Cl\n0.766480 0.766480 0.233520 Cl\n","nsites":10,"nelements":4,"elements":["K","Rb","Nd","Cl"],"chemical_system":"Cl-K-Nd-Rb","density":2.1713273038937704,"density_atomic":0.025116069597580105,"volume":398.15146876975865,"volume_molar":23.977241887322307,"formula_full":"K2 Rb1 Nd1 Cl6","formula_reduced":"K2RbNdCl6","formula_anonymous":"ABC2D6","energy":-42.79863370999999,"energy_per_atom":-4.279863370999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.11463371,"band_gap":4.359500000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003628,"is_theoretical":true,"updated_at":"2021-11-28T01:36:08.927000Z","spacegroup":225},{"id":"mp-1210314","created_at":"2022-09-04T14:45:12.173527Z","structure_string":"Rb8 Be12 Co8 F48\n1.0\n10.218389 0.000000 0.000000\n0.000000 10.218389 0.000000\n0.000000 0.000000 10.218389\nRb Be Co F\n8 12 8 48\ndirect\n0.049187 0.049187 0.049187 Rb\n0.450813 0.950813 0.549187 Rb\n0.950813 0.549187 0.450813 Rb\n0.549187 0.450813 0.950813 Rb\n0.815007 0.815007 0.815007 Rb\n0.684993 0.184993 0.315007 Rb\n0.184993 0.315007 0.684993 Rb\n0.315007 0.684993 0.184993 Rb\n0.020255 0.214105 0.375711 Be\n0.479745 0.785895 0.875711 Be\n0.979745 0.714105 0.124289 Be\n0.375711 0.020255 0.214105 Be\n0.520255 0.285895 0.624289 Be\n0.875711 0.479745 0.785895 Be\n0.124289 0.979745 0.714105 Be\n0.624289 0.520255 0.285895 Be\n0.214105 0.375711 0.020255 Be\n0.714105 0.124289 0.979745 Be\n0.285895 0.624289 0.520255 Be\n0.785895 0.875711 0.479745 Be\n0.335358 0.335358 0.335358 Co\n0.164642 0.664642 0.835358 Co\n0.664642 0.835358 0.164642 Co\n0.835358 0.164642 0.664642 Co\n0.599631 0.599631 0.599631 Co\n0.900369 0.400369 0.099631 Co\n0.400369 0.099631 0.900369 Co\n0.099631 0.900369 0.400369 Co\n0.013756 0.068040 0.330020 F\n0.486244 0.931960 0.830020 F\n0.986244 0.568040 0.169980 F\n0.330020 0.013756 0.068040 F\n0.513756 0.431960 0.669980 F\n0.830020 0.486244 0.931960 F\n0.169980 0.986244 0.568040 F\n0.669980 0.513756 0.431960 F\n0.068040 0.330020 0.013756 F\n0.568040 0.169980 0.986244 F\n0.431960 0.669980 0.513756 F\n0.931960 0.830020 0.486244 F\n0.266087 0.496473 0.436925 F\n0.233913 0.503527 0.936925 F\n0.733913 0.996473 0.063075 F\n0.436925 0.266087 0.496473 F\n0.766087 0.003527 0.563075 F\n0.936925 0.233913 0.503527 F\n0.063075 0.733913 0.996473 F\n0.563075 0.766087 0.003527 F\n0.496473 0.436925 0.266087 F\n0.996473 0.063075 0.733913 F\n0.003527 0.563075 0.766087 F\n0.503527 0.936925 0.233913 F\n0.045996 0.804629 0.230085 F\n0.454004 0.195371 0.730085 F\n0.954004 0.304629 0.269915 F\n0.230085 0.045996 0.804629 F\n0.545996 0.695371 0.769915 F\n0.730085 0.454004 0.195371 F\n0.269915 0.954004 0.304629 F\n0.769915 0.545996 0.695371 F\n0.804629 0.230085 0.045996 F\n0.304629 0.269915 0.954004 F\n0.695371 0.769915 0.545996 F\n0.195371 0.730085 0.454004 F\n0.164047 0.256548 0.402595 F\n0.335953 0.743452 0.902595 F\n0.835953 0.756548 0.097405 F\n0.402595 0.164047 0.256548 F\n0.664047 0.243452 0.597405 F\n0.902595 0.335953 0.743452 F\n0.097405 0.835953 0.756548 F\n0.597405 0.664047 0.243452 F\n0.256548 0.402595 0.164047 F\n0.756548 0.097405 0.835953 F\n0.243452 0.597405 0.664047 F\n0.743452 0.902595 0.335953 F\n","nsites":76,"nelements":4,"elements":["Rb","Be","Co","F"],"chemical_system":"Be-Co-F-Rb","density":3.3854505122842156,"density_atomic":0.07123054993398349,"volume":1066.9579284511608,"volume_molar":8.454435302803814,"formula_full":"Rb8 Be12 Co8 F48","formula_reduced":"Rb2Be3Co2F12","formula_anonymous":"A2B2C3D12","energy":-428.49610268,"energy_per_atom":-5.638106614210526,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-393.21610268,"band_gap":0.0001999999999999,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0264801,"is_theoretical":true,"updated_at":"2021-11-28T01:36:55.760000Z","spacegroup":198},{"id":"mp-1113733","created_at":"2022-09-04T14:43:17.365113Z","structure_string":"Rb2 Li1 In1 F6\n1.0\n0.000000 4.284552 4.284552\n4.284552 0.000000 4.284552\n4.284552 4.284552 0.000000\nRb Li In F\n2 1 1 6\ndirect\n0.250000 0.250000 0.250000 Rb\n0.750000 0.750000 0.750000 Rb\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 In\n0.247153 0.247153 0.752847 F\n0.247153 0.752847 0.752847 F\n0.752847 0.752847 0.247153 F\n0.247153 0.752847 0.247153 F\n0.752847 0.247153 0.752847 F\n0.752847 0.247153 0.247153 F\n","nsites":10,"nelements":4,"elements":["Rb","Li","In","F"],"chemical_system":"F-In-Li-Rb","density":4.293001324434881,"density_atomic":0.06357022522836894,"volume":157.30634843712,"volume_molar":9.473209727299427,"formula_full":"Rb2 Li1 In1 F6","formula_reduced":"Rb2LiInF6","formula_anonymous":"ABC2D6","energy":-48.25176061,"energy_per_atom":-4.825176061,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.47976061,"band_gap":5.2622,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":5.81e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:08.992000Z","spacegroup":225},{"id":"mp-555253","created_at":"2022-09-04T14:43:15.772602Z","structure_string":"La20 Ti8 Ag4 S20 O28\n1.0\n3.980980 0.000000 0.000000\n0.000000 18.465029 0.000000\n0.000000 0.000000 19.697331\nLa Ti Ag S O\n20 8 4 20 28\ndirect\n0.750000 0.214005 0.190946 La\n0.250000 0.999187 0.392953 La\n0.750000 0.028942 0.818428 La\n0.750000 0.471058 0.318428 La\n0.750000 0.000813 0.607047 La\n0.750000 0.285995 0.690946 La\n0.250000 0.304424 0.041561 La\n0.250000 0.785995 0.809054 La\n0.750000 0.499187 0.107047 La\n0.250000 0.971058 0.181572 La\n0.750000 0.377039 0.511914 La\n0.750000 0.122961 0.011914 La\n0.250000 0.714005 0.309054 La\n0.250000 0.500813 0.892953 La\n0.250000 0.877039 0.988086 La\n0.750000 0.695576 0.958439 La\n0.250000 0.195576 0.541561 La\n0.250000 0.528942 0.681572 La\n0.250000 0.622961 0.488086 La\n0.750000 0.804424 0.458439 La\n0.250000 0.331585 0.378424 Ti\n0.750000 0.668415 0.621576 Ti\n0.750000 0.887647 0.302570 Ti\n0.250000 0.387647 0.197430 Ti\n0.750000 0.612353 0.802570 Ti\n0.250000 0.112353 0.697430 Ti\n0.750000 0.831585 0.121576 Ti\n0.250000 0.168415 0.878424 Ti\n0.250000 0.654038 0.135510 Ag\n0.750000 0.154038 0.364490 Ag\n0.750000 0.345962 0.864490 Ag\n0.250000 0.845962 0.635510 Ag\n0.250000 0.542755 0.220276 S\n0.250000 0.278239 0.816666 S\n0.750000 0.619858 0.371049 S\n0.750000 0.721761 0.183334 S\n0.250000 0.032968 0.932834 S\n0.250000 0.380142 0.628951 S\n0.250000 0.119858 0.128951 S\n0.750000 0.778239 0.683334 S\n0.750000 0.880142 0.871049 S\n0.250000 0.589579 0.024426 S\n0.750000 0.410421 0.975574 S\n0.750000 0.457245 0.779724 S\n0.750000 0.089579 0.475574 S\n0.250000 0.221761 0.316666 S\n0.250000 0.910421 0.524426 S\n0.750000 0.967032 0.067166 S\n0.750000 0.042755 0.279724 S\n0.250000 0.957245 0.720276 S\n0.250000 0.467032 0.432834 S\n0.750000 0.532968 0.567166 S\n0.750000 0.253400 0.572603 O\n0.750000 0.707569 0.828176 O\n0.250000 0.194386 0.970715 O\n0.750000 0.403247 0.200440 O\n0.250000 0.903247 0.299560 O\n0.750000 0.096753 0.700440 O\n0.750000 0.153507 0.881718 O\n0.250000 0.596753 0.799560 O\n0.750000 0.346493 0.381718 O\n0.250000 0.292431 0.171824 O\n0.250000 0.395044 0.295463 O\n0.750000 0.805614 0.029285 O\n0.250000 0.075666 0.606926 O\n0.250000 0.424334 0.106926 O\n0.250000 0.746600 0.427397 O\n0.250000 0.753400 0.927397 O\n0.250000 0.104956 0.795463 O\n0.750000 0.246600 0.072603 O\n0.250000 0.653507 0.618282 O\n0.750000 0.694386 0.529285 O\n0.750000 0.575666 0.893074 O\n0.750000 0.604956 0.704537 O\n0.250000 0.207569 0.671824 O\n0.750000 0.895044 0.204537 O\n0.250000 0.846493 0.118282 O\n0.750000 0.792431 0.328176 O\n0.750000 0.924334 0.393074 O\n0.250000 0.305614 0.470715 O\n","nsites":80,"nelements":5,"elements":["La","Ti","Ag","S","O"],"chemical_system":"Ag-La-O-S-Ti","density":5.369263426740999,"density_atomic":0.05525131440992494,"volume":1447.929354340019,"volume_molar":10.899542977964389,"formula_full":"La20 Ti8 Ag4 S20 O28","formula_reduced":"La5Ti2AgS5O7","formula_anonymous":"AB2C5D5E7","energy":-639.46736394,"energy_per_atom":-7.993342049250001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-610.17136394,"band_gap":1.5128000000000004,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0524946,"is_theoretical":false,"updated_at":"2021-11-28T01:36:04.020000Z","spacegroup":62},{"id":"mp-1193009","created_at":"2022-09-04T14:43:21.944939Z","structure_string":"Ti6 H8 O16\n1.0\n1.472811 13.152971 0.000000\n-1.472811 13.152971 0.000000\n0.000000 4.069943 10.862588\nTi H O\n6 8 16\ndirect\n0.208662 0.208662 0.804128 Ti\n0.791338 0.791338 0.195872 Ti\n0.175480 0.175480 0.540777 Ti\n0.824520 0.824520 0.459223 Ti\n0.125162 0.125162 0.130598 Ti\n0.874838 0.874838 0.869402 Ti\n0.456745 0.456745 0.117141 H\n0.543255 0.543255 0.882859 H\n0.400874 0.400874 0.478458 H\n0.599126 0.599126 0.521542 H\n0.083731 0.083731 0.802360 H\n0.916269 0.916269 0.197640 H\n0.982772 0.982772 0.843184 H\n0.017228 0.017228 0.156816 H\n0.164761 0.164761 0.962030 O\n0.835239 0.835239 0.037970 O\n0.356549 0.356549 0.801196 O\n0.643451 0.643451 0.198804 O\n0.164992 0.164992 0.705511 O\n0.835008 0.835008 0.294489 O\n0.288519 0.288519 0.536723 O\n0.711481 0.711481 0.463277 O\n0.107684 0.107684 0.526741 O\n0.892316 0.892316 0.473259 O\n0.248901 0.248901 0.224473 O\n0.751099 0.751099 0.775527 O\n0.055384 0.055384 0.152509 O\n0.944616 0.944616 0.847491 O\n0.047250 0.047250 0.866389 O\n0.952750 0.952750 0.133611 O\n","nsites":30,"nelements":3,"elements":["Ti","H","O"],"chemical_system":"H-O-Ti","density":2.1750446602453235,"density_atomic":0.07128318063855124,"volume":420.8566415143302,"volume_molar":8.448193116600521,"formula_full":"Ti6 H8 O16","formula_reduced":"Ti3(HO2)4","formula_anonymous":"A3B4C8","energy":-220.71674142,"energy_per_atom":-7.357224714,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-209.72474142,"band_gap":2.4851,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0035145,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.533000Z","spacegroup":12},{"id":"mp-758470","created_at":"2022-09-04T14:43:14.392774Z","structure_string":"Li2 Fe4 P10 O32\n1.0\n9.448663 0.000000 0.000000\n0.000000 7.555366 0.000000\n0.000000 3.824967 9.622250\nLi Fe P O\n2 4 10 32\ndirect\n0.799960 0.998347 0.752704 Li\n0.200040 0.998347 0.252704 Li\n0.140732 0.378231 0.466007 Fe\n0.369464 0.934218 0.858688 Fe\n0.630536 0.934218 0.358688 Fe\n0.859268 0.378231 0.966007 Fe\n0.861504 0.619771 0.369858 P\n0.294920 0.573143 0.126447 P\n0.874239 0.282024 0.300324 P\n0.416622 0.123538 0.524385 P\n0.583378 0.123538 0.024385 P\n0.138496 0.619771 0.869858 P\n0.541760 0.518879 0.987417 P\n0.705080 0.573143 0.626447 P\n0.458240 0.518879 0.487417 P\n0.125761 0.282024 0.800324 P\n0.297556 0.788268 0.067244 O\n0.819774 0.498124 0.279732 O\n0.065247 0.296825 0.659802 O\n0.231679 0.473844 0.266673 O\n0.494324 0.332394 0.455422 O\n0.452259 0.486557 0.128903 O\n0.697900 0.520982 0.018717 O\n0.213673 0.499115 0.017575 O\n0.534202 0.011385 0.938229 O\n0.988868 0.231849 0.412586 O\n0.256885 0.151097 0.506035 O\n0.464727 0.046424 0.675385 O\n0.934753 0.296825 0.159802 O\n0.744371 0.157036 0.347867 O\n0.465798 0.011385 0.438229 O\n0.200301 0.815625 0.802889 O\n0.743115 0.151097 0.006035 O\n0.480437 0.688293 0.873185 O\n0.535273 0.046424 0.175385 O\n0.702444 0.788268 0.567244 O\n0.979504 0.618378 0.893366 O\n0.799699 0.815625 0.302889 O\n0.180226 0.498124 0.779732 O\n0.519563 0.688293 0.373185 O\n0.768321 0.473844 0.766673 O\n0.505676 0.332394 0.955422 O\n0.020496 0.618378 0.393366 O\n0.547741 0.486557 0.628903 O\n0.302100 0.520982 0.518717 O\n0.786327 0.499115 0.517575 O\n0.011132 0.231849 0.912586 O\n0.255629 0.157036 0.847867 O\n","nsites":48,"nelements":4,"elements":["Li","Fe","P","O"],"chemical_system":"Fe-Li-O-P","density":2.5599679285145616,"density_atomic":0.06987772126821191,"volume":686.9142142709752,"volume_molar":8.618112684134612,"formula_full":"Li2 Fe4 P10 O32","formula_reduced":"LiFe2P5O16","formula_anonymous":"AB2C5D16","energy":-366.97346501,"energy_per_atom":-7.645280521041666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-335.96546501,"band_gap":2.4064,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":20.0022786,"is_theoretical":true,"updated_at":"2021-11-28T01:36:07.922000Z","spacegroup":7},{"id":"mp-772024","created_at":"2022-09-04T14:43:23.951242Z","structure_string":"Ba12 La4 Br36\n1.0\n7.538961 0.000000 0.000000\n0.000000 8.100884 0.000000\n0.000000 1.134688 31.514791\nBa La Br\n12 4 36\ndirect\n0.971804 0.680455 0.933179 Ba\n0.003671 0.708902 0.691931 Ba\n0.028196 0.680455 0.433179 Ba\n0.996329 0.708902 0.191931 Ba\n0.987626 0.314866 0.569951 Ba\n0.984301 0.282646 0.808437 Ba\n0.012374 0.314866 0.069951 Ba\n0.015699 0.282646 0.308437 Ba\n0.524869 0.217283 0.692007 Ba\n0.516102 0.180727 0.930865 Ba\n0.475131 0.217283 0.192007 Ba\n0.483898 0.180727 0.430865 Ba\n0.519713 0.796111 0.806659 La\n0.544897 0.820480 0.566963 La\n0.480287 0.796111 0.306659 La\n0.455103 0.820480 0.066963 La\n0.795052 0.977339 0.868217 Br\n0.813568 0.983249 0.752782 Br\n0.809004 0.992466 0.627268 Br\n0.204948 0.977339 0.368217 Br\n0.186432 0.983249 0.252782 Br\n0.702320 0.890661 0.994090 Br\n0.190996 0.992466 0.127268 Br\n0.334213 0.847046 0.891645 Br\n0.297680 0.890661 0.494090 Br\n0.401180 0.840760 0.708310 Br\n0.665787 0.847046 0.391645 Br\n0.598820 0.840760 0.208310 Br\n0.162759 0.647208 0.795952 Br\n0.212512 0.650695 0.599301 Br\n0.837241 0.647208 0.295952 Br\n0.787488 0.650695 0.099301 Br\n0.742572 0.588504 0.511602 Br\n0.677812 0.509942 0.866545 Br\n0.691046 0.515418 0.752363 Br\n0.697358 0.528107 0.627623 Br\n0.257428 0.588504 0.011602 Br\n0.322188 0.509942 0.366545 Br\n0.308954 0.515418 0.252363 Br\n0.302642 0.528107 0.127623 Br\n0.762918 0.399151 0.990095 Br\n0.237082 0.399151 0.490095 Br\n0.149340 0.343609 0.900846 Br\n0.108407 0.322354 0.698618 Br\n0.850660 0.343609 0.400846 Br\n0.891593 0.322354 0.198618 Br\n0.395200 0.146196 0.797616 Br\n0.357056 0.122086 0.598432 Br\n0.604800 0.146196 0.297616 Br\n0.642944 0.122086 0.098432 Br\n0.755094 0.063001 0.510517 Br\n0.244906 0.063001 0.010517 Br\n","nsites":52,"nelements":3,"elements":["Ba","La","Br"],"chemical_system":"Ba-Br-La","density":4.3829059577736045,"density_atomic":0.02701749018037423,"volume":1924.6791486861837,"volume_molar":22.2897860600484,"formula_full":"Ba12 La4 Br36","formula_reduced":"Ba3LaBr9","formula_anonymous":"AB3C9","energy":-233.08966344,"energy_per_atom":-4.4824935276923075,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-213.86566344,"band_gap":3.0352,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0056051,"is_theoretical":true,"updated_at":"2021-11-28T01:36:19.107000Z","spacegroup":7},{"id":"mp-1225623","created_at":"2022-09-04T14:43:23.976371Z","structure_string":"Er6 Sc2 S12\n1.0\n3.857760 0.000000 0.000000\n0.000000 10.775972 0.000000\n0.000000 3.540174 10.534724\nEr Sc S\n6 2 12\ndirect\n0.250000 0.816355 0.006222 Er\n0.750000 0.183645 0.993778 Er\n0.250000 0.452745 0.196180 Er\n0.750000 0.547255 0.803820 Er\n0.250000 0.061447 0.333896 Er\n0.750000 0.938553 0.666104 Er\n0.250000 0.344873 0.583472 Sc\n0.750000 0.655127 0.416528 Sc\n0.250000 0.112603 0.559617 S\n0.750000 0.887397 0.440383 S\n0.250000 0.756432 0.774170 S\n0.750000 0.243568 0.225830 S\n0.250000 0.020023 0.113484 S\n0.750000 0.979977 0.886516 S\n0.250000 0.690556 0.259559 S\n0.750000 0.309444 0.740441 S\n0.250000 0.389272 0.960941 S\n0.750000 0.610728 0.039059 S\n0.250000 0.579561 0.592265 S\n0.750000 0.420439 0.407735 S\n","nsites":20,"nelements":3,"elements":["Er","Sc","S"],"chemical_system":"Er-S-Sc","density":5.605068652499304,"density_atomic":0.04566833453334914,"volume":437.9402096521622,"volume_molar":13.186687934946157,"formula_full":"Er6 Sc2 S12","formula_reduced":"Er3ScS6","formula_anonymous":"AB3C6","energy":-136.13327885,"energy_per_atom":-6.8066639425,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-130.09727885,"band_gap":1.0170999999999997,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002374,"is_theoretical":true,"updated_at":"2021-11-28T01:36:13.788000Z","spacegroup":11},{"id":"mp-774352","created_at":"2022-09-04T14:43:18.548247Z","structure_string":"Li12 Co8 P12 O48\n1.0\n8.714192 0.000000 0.000000\n0.000000 8.712962 0.000000\n0.000000 8.517594 12.068495\nLi Co P O\n12 8 12 48\ndirect\n0.937565 0.348989 0.709795 Li\n0.224877 0.030543 0.179259 Li\n0.268414 0.387240 0.817919 Li\n0.768414 0.612760 0.682081 Li\n0.724877 0.969457 0.320741 Li\n0.437565 0.651011 0.790205 Li\n0.562435 0.348989 0.209795 Li\n0.275123 0.030543 0.679259 Li\n0.231586 0.387240 0.317919 Li\n0.731586 0.612760 0.182081 Li\n0.775123 0.969457 0.820741 Li\n0.062435 0.651011 0.290205 Li\n0.457897 0.635968 0.603162 Co\n0.957897 0.364032 0.896838 Co\n0.540214 0.135684 0.108784 Co\n0.040214 0.864316 0.391216 Co\n0.959786 0.135684 0.608784 Co\n0.459786 0.864316 0.891216 Co\n0.042103 0.635968 0.103162 Co\n0.542103 0.364032 0.396838 Co\n0.754735 0.543248 0.499756 P\n0.608308 0.254897 0.850835 P\n0.893061 0.959552 0.147762 P\n0.393061 0.040448 0.352238 P\n0.108308 0.745103 0.649165 P\n0.254735 0.456752 0.000244 P\n0.745265 0.543248 0.999756 P\n0.891692 0.254897 0.350835 P\n0.606939 0.959552 0.647762 P\n0.106939 0.040448 0.852238 P\n0.391692 0.745103 0.149165 P\n0.245265 0.456752 0.500244 P\n0.129325 0.616494 0.429122 O\n0.334491 0.479501 0.581622 O\n0.108558 0.217581 0.852944 O\n0.407520 0.900551 0.167838 O\n0.652555 0.547378 0.584600 O\n0.581694 0.173257 0.974454 O\n0.774601 0.334967 0.815653 O\n0.019405 0.916368 0.235196 O\n0.833705 0.738490 0.429299 O\n0.736001 0.987255 0.183229 O\n0.943921 0.135688 0.036116 O\n0.489188 0.416754 0.783886 O\n0.989188 0.583246 0.716114 O\n0.443921 0.864312 0.463884 O\n0.236001 0.012745 0.316771 O\n0.333705 0.261510 0.070701 O\n0.519405 0.083632 0.264804 O\n0.274601 0.665033 0.684347 O\n0.081694 0.826743 0.525546 O\n0.152555 0.452622 0.915400 O\n0.608558 0.782419 0.647056 O\n0.907520 0.099449 0.332162 O\n0.834491 0.520499 0.918378 O\n0.629325 0.383506 0.070878 O\n0.370675 0.616494 0.929122 O\n0.165509 0.479501 0.081622 O\n0.092480 0.900551 0.667838 O\n0.391442 0.217581 0.352944 O\n0.847445 0.547378 0.084600 O\n0.918306 0.173257 0.474454 O\n0.725399 0.334967 0.315653 O\n0.480595 0.916368 0.735196 O\n0.666295 0.738490 0.929299 O\n0.763999 0.987255 0.683229 O\n0.556079 0.135688 0.536116 O\n0.010812 0.416754 0.283886 O\n0.510812 0.583246 0.216114 O\n0.056079 0.864312 0.963884 O\n0.263999 0.012745 0.816771 O\n0.166295 0.261510 0.570701 O\n0.980595 0.083632 0.764804 O\n0.225399 0.665033 0.184347 O\n0.418306 0.826743 0.025546 O\n0.347445 0.452622 0.415400 O\n0.592480 0.099449 0.832162 O\n0.891442 0.782419 0.147056 O\n0.665509 0.520499 0.418378 O\n0.870675 0.383506 0.570878 O\n","nsites":80,"nelements":4,"elements":["Li","Co","P","O"],"chemical_system":"Co-Li-O-P","density":3.0705950442651915,"density_atomic":0.08730596714892727,"volume":916.3176654756635,"volume_molar":6.897742452961297,"formula_full":"Li12 Co8 P12 O48","formula_reduced":"Li3Co2(PO4)3","formula_anonymous":"A2B3C3D12","energy":-569.6304505300001,"energy_per_atom":-7.120380631625001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-523.55045053,"band_gap":0.9897,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":31.9903602,"is_theoretical":true,"updated_at":"2021-11-28T01:36:11.439000Z","spacegroup":14}]}