{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=55","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=energy_above_hull&page=53","results":[{"id":"mp-758558","created_at":"2022-09-04T14:46:59.446750Z","structure_string":"Sb2 N2 O2\n1.0\n2.097041 8.538794 0.000000\n-2.097041 8.538794 0.000000\n0.000000 0.130466 3.341069\nSb N O\n2 2 2\ndirect\n0.828191 0.828191 0.982363 Sb\n0.171809 0.171809 0.017637 Sb\n0.467600 0.467600 0.483557 N\n0.532400 0.532400 0.516443 N\n0.708639 0.708639 0.041719 O\n0.291361 0.291361 0.958281 O\n","nsites":6,"nelements":3,"elements":["Sb","N","O"],"chemical_system":"N-O-Sb","density":4.212452035036022,"density_atomic":0.05014554457517588,"volume":119.65170686311079,"volume_molar":12.009323681731855,"formula_full":"Sb2 N2 O2","formula_reduced":"SbNO","formula_anonymous":"ABC","energy":-40.40690388,"energy_per_atom":-6.73448398,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.31090388,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.43e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.420000Z","spacegroup":12},{"id":"mp-766046","created_at":"2022-09-04T14:46:59.448321Z","structure_string":"Tl1 W3 O9\n1.0\n3.764154 -6.519705 0.000000\n3.764154 6.519705 0.000000\n0.000000 0.000000 3.873976\nTl W O\n1 3 9\ndirect\n0.000000 0.000000 0.933537 Tl\n0.000000 0.500000 0.498701 W\n0.500000 0.500000 0.498701 W\n0.500000 0.000000 0.498701 W\n0.000000 0.500000 0.999131 O\n0.210165 0.789835 0.499861 O\n0.210165 0.420329 0.499861 O\n0.579671 0.789835 0.499861 O\n0.500000 0.500000 0.999131 O\n0.420329 0.210165 0.499861 O\n0.500000 0.000000 0.999131 O\n0.789835 0.579671 0.499861 O\n0.789835 0.210165 0.499861 O\n","nsites":13,"nelements":3,"elements":["Tl","W","O"],"chemical_system":"O-Tl-W","density":7.858869655056549,"density_atomic":0.06836929509634147,"volume":190.1438354992729,"volume_molar":8.808253400176204,"formula_full":"Tl1 W3 O9","formula_reduced":"Tl(WO3)3","formula_anonymous":"AB3C9","energy":-112.75621877,"energy_per_atom":-8.67355529,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-93.25921877,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.8702426,"is_theoretical":true,"updated_at":"2021-11-28T01:37:44.838000Z","spacegroup":183},{"id":"mp-556573","created_at":"2022-09-04T14:46:59.453109Z","structure_string":"K8 W4 C8 O36\n1.0\n9.083308 0.000000 0.000000\n0.000000 7.199291 0.000000\n0.000000 6.495736 13.868477\nK W C O\n8 4 8 36\ndirect\n0.070387 0.492679 0.270046 K\n0.848931 0.791829 0.976107 K\n0.570387 0.507321 0.229954 K\n0.348931 0.208171 0.523893 K\n0.929613 0.507321 0.729954 K\n0.651069 0.791829 0.476107 K\n0.151069 0.208171 0.023893 K\n0.429613 0.492679 0.770046 K\n0.703751 0.096348 0.667137 W\n0.203751 0.903652 0.832863 W\n0.796249 0.096348 0.167137 W\n0.296249 0.903652 0.332863 W\n0.289690 0.701472 0.045552 C\n0.566480 0.255330 0.015515 C\n0.789690 0.298528 0.454448 C\n0.933520 0.255330 0.515515 C\n0.210310 0.701472 0.545552 C\n0.066480 0.744670 0.484485 C\n0.710310 0.298528 0.954448 C\n0.433520 0.744670 0.984485 C\n0.587526 0.174566 0.109252 O\n0.828322 0.229391 0.005566 O\n0.767105 0.005285 0.786683 O\n0.932862 0.881029 0.168841 O\n0.232895 0.994715 0.213317 O\n0.173840 0.605327 0.863182 O\n0.796629 0.390882 0.365474 O\n0.328322 0.770609 0.494434 O\n0.171678 0.770609 0.994434 O\n0.720916 0.841765 0.644937 O\n0.673840 0.394673 0.636818 O\n0.296629 0.609118 0.134526 O\n0.465413 0.728647 0.334834 O\n0.220916 0.158235 0.855063 O\n0.055859 0.294961 0.477167 O\n0.534587 0.271353 0.665166 O\n0.671678 0.229391 0.505566 O\n0.267105 0.994715 0.713317 O\n0.826160 0.394673 0.136818 O\n0.944141 0.705039 0.522833 O\n0.732895 0.005285 0.286683 O\n0.087526 0.825434 0.390748 O\n0.965413 0.271353 0.165166 O\n0.912474 0.174566 0.609252 O\n0.779084 0.841765 0.144937 O\n0.432862 0.118971 0.331159 O\n0.567138 0.881029 0.668841 O\n0.279084 0.158235 0.355063 O\n0.034587 0.728647 0.834834 O\n0.703371 0.390882 0.865474 O\n0.412474 0.825434 0.890748 O\n0.444141 0.294961 0.977167 O\n0.555859 0.705039 0.022833 O\n0.203371 0.609118 0.634526 O\n0.326160 0.605327 0.363182 O\n0.067138 0.118971 0.831159 O\n","nsites":56,"nelements":4,"elements":["K","W","C","O"],"chemical_system":"C-K-O-W","density":3.1496922861067724,"density_atomic":0.061748368515494395,"volume":906.9065522913052,"volume_molar":9.752712346543824,"formula_full":"K8 W4 C8 O36","formula_reduced":"K2WC2O9","formula_anonymous":"AB2C2D9","energy":-401.35091295,"energy_per_atom":-7.166980588392858,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-366.85891295,"band_gap":3.5025,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.001497,"is_theoretical":false,"updated_at":"2021-11-28T01:37:46.518000Z","spacegroup":14},{"id":"mp-758635","created_at":"2022-09-04T14:46:59.485428Z","structure_string":"U2 H24 S4 O30\n1.0\n3.899922 5.762146 0.000000\n-3.899922 5.762146 0.000000\n0.000000 3.956427 14.313776\nU H S O\n2 24 4 30\ndirect\n0.229369 0.770631 0.750000 U\n0.770631 0.229369 0.250000 U\n0.544064 0.319531 0.783253 H\n0.680469 0.455936 0.716747 H\n0.455936 0.680469 0.216747 H\n0.319531 0.544064 0.283253 H\n0.304468 0.128691 0.914706 H\n0.871309 0.695532 0.585294 H\n0.695532 0.871309 0.085294 H\n0.128691 0.304468 0.414706 H\n0.207651 0.192009 0.016524 H\n0.807991 0.792349 0.483476 H\n0.792349 0.807991 0.983476 H\n0.192009 0.207651 0.516524 H\n0.777998 0.470207 0.906057 H\n0.529793 0.222002 0.593943 H\n0.222002 0.529793 0.093943 H\n0.470207 0.777998 0.406057 H\n0.995035 0.240469 0.941063 H\n0.759531 0.004965 0.558937 H\n0.004965 0.759531 0.058937 H\n0.240469 0.995035 0.441063 H\n0.737034 0.272100 0.979246 H\n0.727900 0.262966 0.520754 H\n0.262966 0.727900 0.020754 H\n0.272100 0.737034 0.479246 H\n0.113436 0.344105 0.688997 S\n0.655895 0.886564 0.811002 S\n0.886564 0.655895 0.311002 S\n0.344105 0.113436 0.188998 S\n0.188180 0.727283 0.876492 O\n0.272717 0.811820 0.623508 O\n0.811820 0.272717 0.123508 O\n0.727283 0.188180 0.376492 O\n0.143087 0.467872 0.752359 O\n0.532128 0.856913 0.747641 O\n0.856913 0.532128 0.247641 O\n0.467872 0.143087 0.252359 O\n0.110661 0.140437 0.746511 O\n0.859563 0.889339 0.753489 O\n0.889339 0.859563 0.253489 O\n0.140437 0.110661 0.246511 O\n0.537814 0.462186 0.750000 O\n0.462186 0.537814 0.250000 O\n0.541896 0.089107 0.846169 O\n0.910893 0.458104 0.653831 O\n0.458104 0.910893 0.153831 O\n0.089107 0.541896 0.346169 O\n0.688112 0.715895 0.892793 O\n0.284105 0.311888 0.607207 O\n0.311888 0.284105 0.107207 O\n0.715895 0.688112 0.392793 O\n0.180294 0.141274 0.965076 O\n0.858726 0.819706 0.534924 O\n0.819706 0.858726 0.034924 O\n0.141274 0.180294 0.465076 O\n0.828528 0.310908 0.923839 O\n0.689092 0.171472 0.576161 O\n0.171472 0.689092 0.076161 O\n0.310908 0.828528 0.423839 O\n","nsites":60,"nelements":4,"elements":["U","H","S","O"],"chemical_system":"H-O-S-U","density":2.8612554606082843,"density_atomic":0.09326675333018054,"volume":643.3160569832377,"volume_molar":6.456899747202064,"formula_full":"U2 H24 S4 O30","formula_reduced":"UH12S2O15","formula_anonymous":"AB2C12D15","energy":-372.97123012,"energy_per_atom":-6.216187168666666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-352.36123012,"band_gap":1.8584,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.4e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.897000Z","spacegroup":15},{"id":"mp-1099857","created_at":"2022-09-04T14:46:59.490460Z","structure_string":"K20 Na12 Ta16 Nb16 O80\n1.0\n-0.007101 -0.003009 11.451063\n11.463835 -0.019231 -0.007079\n-5.753901 15.851099 -5.726209\nK Na Ta Nb O\n20 12 16 16 80\ndirect\n0.308071 0.061272 0.121872 K\n0.313332 0.562655 0.118796 K\n0.807757 0.056435 0.120238 K\n0.811307 0.555823 0.122072 K\n0.812972 0.572540 0.629617 K\n0.189321 0.939385 0.378979 K\n0.190275 0.928530 0.876522 K\n0.691788 0.444029 0.381860 K\n0.684344 0.426774 0.877162 K\n0.687945 0.940901 0.378971 K\n0.687948 0.922087 0.874533 K\n0.051269 0.303271 0.117394 K\n0.058904 0.809418 0.121182 K\n0.557937 0.313818 0.122750 K\n0.557456 0.811587 0.121490 K\n0.438714 0.191569 0.379005 K\n0.448810 0.695663 0.383966 K\n0.441595 0.704634 0.888550 K\n0.944566 0.684931 0.379927 K\n0.931377 0.689429 0.872030 K\n0.295633 0.076616 0.604983 Na\n0.302754 0.569942 0.603784 Na\n0.798971 0.065128 0.599295 Na\n0.191171 0.440186 0.393381 Na\n0.195167 0.428827 0.893976 Na\n0.049925 0.282790 0.605084 Na\n0.059463 0.796711 0.611261 Na\n0.552415 0.295043 0.607760 Na\n0.557100 0.792340 0.612924 Na\n0.439695 0.211775 0.895329 Na\n0.943214 0.196511 0.384900 Na\n0.944830 0.211705 0.899432 Na\n0.997310 0.997609 0.998072 Ta\n0.002076 0.000416 0.501664 Ta\n0.998278 0.497163 0.998617 Ta\n0.005830 0.503850 0.506948 Ta\n0.499119 0.000469 0.000039 Ta\n0.502091 0.004000 0.504168 Ta\n0.497262 0.499505 0.997840 Ta\n0.504586 0.502367 0.503860 Ta\n0.247202 0.247834 0.999102 Ta\n0.251860 0.255850 0.503518 Ta\n0.245972 0.746416 0.996432 Ta\n0.255489 0.752307 0.502715 Ta\n0.745575 0.246393 0.998716 Ta\n0.753741 0.251574 0.501623 Ta\n0.747558 0.746107 0.998896 Ta\n0.756273 0.754670 0.505281 Ta\n0.114781 0.118814 0.252431 Nb\n0.084417 0.091660 0.747165 Nb\n0.133009 0.597001 0.251392 Nb\n0.145947 0.561680 0.749137 Nb\n0.628348 0.115404 0.251345 Nb\n0.581266 0.087805 0.746360 Nb\n0.628195 0.618568 0.251527 Nb\n0.590465 0.579837 0.746303 Nb\n0.368299 0.397121 0.252949 Nb\n0.347717 0.423334 0.747074 Nb\n0.370290 0.887499 0.250240 Nb\n0.372244 0.929534 0.745742 Nb\n0.873965 0.381437 0.253851 Nb\n0.871138 0.384326 0.748289 Nb\n0.873055 0.880413 0.251060 Nb\n0.874399 0.940245 0.747541 Nb\n0.124931 0.127142 0.501180 O\n0.117188 0.119946 0.991050 O\n0.131834 0.628730 0.505072 O\n0.118074 0.614902 0.987713 O\n0.626759 0.127344 0.502434 O\n0.615447 0.119434 0.988939 O\n0.630839 0.632316 0.508566 O\n0.620787 0.619870 0.995042 O\n0.121958 0.369946 0.996703 O\n0.133151 0.384272 0.513417 O\n0.118998 0.869984 0.993541 O\n0.137038 0.883643 0.516574 O\n0.617495 0.368606 0.994209 O\n0.633035 0.380686 0.513976 O\n0.623755 0.874322 0.999180 O\n0.636084 0.886924 0.518597 O\n0.375324 0.128441 0.502673 O\n0.369157 0.122238 0.990754 O\n0.377163 0.624873 0.501604 O\n0.367629 0.619352 0.992860 O\n0.876373 0.123621 0.495416 O\n0.866732 0.116899 0.986334 O\n0.882774 0.630775 0.507385 O\n0.872341 0.617551 0.993383 O\n0.368148 0.370445 0.993431 O\n0.379728 0.381078 0.509566 O\n0.372069 0.876083 0.998077 O\n0.384165 0.883120 0.514286 O\n0.871281 0.369863 0.997916 O\n0.886561 0.381397 0.515366 O\n0.870764 0.868749 0.993423 O\n0.883286 0.883980 0.513650 O\n0.054508 0.063727 0.119409 O\n0.059532 0.090557 0.634317 O\n0.068973 0.559453 0.124765 O\n0.086478 0.587451 0.640238 O\n0.561099 0.067785 0.121943 O\n0.562057 0.098426 0.637050 O\n0.559052 0.564176 0.121030 O\n0.560732 0.580248 0.632685 O\n0.446444 0.436176 0.379913 O\n0.428305 0.432526 0.864313 O\n0.440360 0.934318 0.381435 O\n0.433748 0.922643 0.857252 O\n0.944145 0.432590 0.382955 O\n0.934475 0.406075 0.868076 O\n0.942187 0.924756 0.379469 O\n0.935102 0.920807 0.855477 O\n0.306718 0.310566 0.123649 O\n0.312545 0.304774 0.633019 O\n0.305388 0.805927 0.120076 O\n0.337712 0.799614 0.639421 O\n0.806085 0.300708 0.120735 O\n0.825629 0.281633 0.630945 O\n0.810693 0.802566 0.122298 O\n0.841868 0.810498 0.642187 O\n0.183421 0.205898 0.379679 O\n0.175005 0.188635 0.863288 O\n0.194668 0.694060 0.379769 O\n0.192839 0.686711 0.862174 O\n0.691368 0.199619 0.378990 O\n0.673966 0.184652 0.861365 O\n0.693651 0.699862 0.383509 O\n0.670520 0.676436 0.865606 O\n0.496233 0.006697 0.250170 O\n0.407714 0.102363 0.747645 O\n0.498617 0.505209 0.251980 O\n0.413717 0.578110 0.736999 O\n0.995891 0.999254 0.251761 O\n0.910465 0.114317 0.748723 O\n0.992911 0.495019 0.249552 O\n0.977966 0.513835 0.749382 O\n0.212724 0.438055 0.265516 O\n0.171599 0.388026 0.748248 O\n0.246092 0.005617 0.252127 O\n0.196898 0.957016 0.736356 O\n0.746507 0.494444 0.252793 O\n0.730300 0.477261 0.742168 O\n0.753166 0.002201 0.252653 O\n0.697274 0.958641 0.735656 O\n","nsites":144,"nelements":5,"elements":["K","Na","Ta","Nb","O"],"chemical_system":"K-Na-Nb-O-Ta","density":5.366050170939571,"density_atomic":0.06925219310007402,"volume":2079.356530874198,"volume_molar":8.69595674940952,"formula_full":"K20 Na12 Ta16 Nb16 O80","formula_reduced":"K5Na3Ta4Nb4O20","formula_anonymous":"A3B4C4D5E20","energy":-1163.09597674,"energy_per_atom":-8.077055394027777,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1108.13597674,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.5255238,"is_theoretical":true,"updated_at":"2021-11-28T01:37:44.594000Z","spacegroup":1},{"id":"mp-1195226","created_at":"2022-09-04T14:46:59.459075Z","structure_string":"Pb8 Br6 N2 O32\n1.0\n8.584511 3.819818 0.000000\n-8.584511 3.819818 0.000000\n0.000000 0.326809 13.027921\nPb Br N O\n8 6 2 32\ndirect\n0.961293 0.024101 0.323689 Pb\n0.024101 0.961293 0.823689 Pb\n0.093762 0.837515 0.110003 Pb\n0.837515 0.093762 0.610003 Pb\n0.589828 0.502909 0.225853 Pb\n0.502909 0.589828 0.725853 Pb\n0.028987 0.681522 0.388250 Pb\n0.681522 0.028987 0.888250 Pb\n0.508456 0.881752 0.182407 Br\n0.881752 0.508456 0.682407 Br\n0.339907 0.573810 0.470890 Br\n0.573810 0.339907 0.970890 Br\n0.078129 0.299852 0.090790 Br\n0.299852 0.078129 0.590790 Br\n0.156598 0.616613 0.906882 N\n0.616613 0.156598 0.406882 N\n0.265958 0.742255 0.199638 O\n0.742255 0.265958 0.699638 O\n0.566778 0.817530 0.284903 O\n0.817530 0.566778 0.784903 O\n0.526162 0.789399 0.079232 O\n0.789399 0.526162 0.579232 O\n0.554064 0.690493 0.527998 O\n0.690493 0.554064 0.027998 O\n0.184078 0.483392 0.572493 O\n0.483392 0.184078 0.072493 O\n0.289537 0.385643 0.413097 O\n0.385643 0.289537 0.913097 O\n0.967145 0.123535 0.003235 O\n0.123535 0.967145 0.503235 O\n0.191077 0.255109 0.168873 O\n0.255109 0.191077 0.668873 O\n0.903864 0.248284 0.166388 O\n0.248284 0.903864 0.666388 O\n0.850419 0.824351 0.182267 O\n0.824351 0.850419 0.682267 O\n0.139824 0.940703 0.279602 O\n0.940703 0.139824 0.779602 O\n0.883262 0.578377 0.223605 O\n0.578377 0.883262 0.723605 O\n0.793698 0.692915 0.367190 O\n0.692915 0.793698 0.867190 O\n0.543769 0.199637 0.348483 O\n0.199637 0.543769 0.848483 O\n0.797508 0.263953 0.410836 O\n0.263953 0.797508 0.910836 O\n0.510563 0.006464 0.462669 O\n0.006464 0.510563 0.962669 O\n","nsites":48,"nelements":4,"elements":["Pb","Br","N","O"],"chemical_system":"Br-N-O-Pb","density":5.2027993444565945,"density_atomic":0.05617950301722598,"volume":854.4041406931287,"volume_molar":10.719462502460138,"formula_full":"Pb8 Br6 N2 O32","formula_reduced":"Pb4Br3NO16","formula_anonymous":"AB3C4D16","energy":-247.61044659,"energy_per_atom":-5.158550970625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-225.62644659,"band_gap":0.0199,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0097848,"is_theoretical":false,"updated_at":"2021-11-28T01:37:43.610000Z","spacegroup":9},{"id":"mp-1099237","created_at":"2022-09-04T14:46:59.468444Z","structure_string":"Mg6 Ti1 Cu1 O8\n1.0\n4.264662 0.000000 0.000000\n0.000000 4.264662 0.000000\n0.000000 0.000000 8.822068\nMg Ti Cu O\n6 1 1 8\ndirect\n0.500000 0.500000 0.000000 Mg\n0.500000 0.500000 0.500000 Mg\n0.000000 0.500000 0.238957 Mg\n0.000000 0.500000 0.761043 Mg\n0.500000 0.000000 0.238957 Mg\n0.500000 0.000000 0.761043 Mg\n0.000000 0.000000 0.500000 Ti\n0.000000 0.000000 0.000000 Cu\n0.000000 0.000000 0.270756 O\n0.000000 0.000000 0.729244 O\n0.500000 0.500000 0.251256 O\n0.500000 0.500000 0.748744 O\n0.000000 0.500000 0.000000 O\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.000000 O\n0.500000 0.000000 0.500000 O\n","nsites":16,"nelements":4,"elements":["Mg","Ti","Cu","O"],"chemical_system":"Cu-Mg-O-Ti","density":3.986931817261368,"density_atomic":0.099719558911314,"volume":160.44996763603484,"volume_molar":6.039076812760289,"formula_full":"Mg6 Ti1 Cu1 O8","formula_reduced":"Mg6TiCuO8","formula_anonymous":"ABC6D8","energy":-105.11273276,"energy_per_atom":-6.5695457975,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.61673276,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.1459625,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.117000Z","spacegroup":123},{"id":"mp-549487","created_at":"2022-09-04T14:46:59.472221Z","structure_string":"Sr2 Cu1 I2 O2\n1.0\n-2.029621 2.029621 10.342117\n2.029621 -2.029621 10.342117\n2.029621 2.029621 -10.342117\nSr Cu I O\n2 1 2 2\ndirect\n0.418732 0.418732 0.000000 Sr\n0.581268 0.581268 0.000000 Sr\n0.000000 0.000000 0.000000 Cu\n0.166542 0.166542 0.000000 I\n0.833458 0.833458 0.000000 I\n0.000000 0.500000 0.500000 O\n0.500000 0.000000 0.500000 O\n","nsites":7,"nelements":4,"elements":["Sr","Cu","I","O"],"chemical_system":"Cu-I-O-Sr","density":5.111788396202683,"density_atomic":0.0410769989125944,"volume":170.4116704069578,"volume_molar":14.660615233391805,"formula_full":"Sr2 Cu1 I2 O2","formula_reduced":"Sr2Cu(IO)2","formula_anonymous":"AB2C2D2","energy":-34.703892069999995,"energy_per_atom":-4.957698867142857,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-32.57189207,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015471,"is_theoretical":false,"updated_at":"2021-11-28T01:37:50.439000Z","spacegroup":139},{"id":"mp-863708","created_at":"2022-09-04T14:46:59.475794Z","structure_string":"K1 Pu1 O3\n1.0\n4.282065 0.000000 0.000000\n0.000000 4.282065 0.000000\n0.000000 0.000000 4.282065\nK Pu O\n1 1 3\ndirect\n0.000000 0.000000 0.000000 K\n0.500000 0.500000 0.500000 Pu\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":["K","Pu","O"],"chemical_system":"K-O-Pu","density":7.002351719880161,"density_atomic":0.06368105329219605,"volume":78.51628924945463,"volume_molar":9.456722916261812,"formula_full":"K1 Pu1 O3","formula_reduced":"KPuO3","formula_anonymous":"ABC3","energy":-45.3230031,"energy_per_atom":-9.06460062,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-43.2620031,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0000163,"is_theoretical":true,"updated_at":"2021-11-28T01:37:45.176000Z","spacegroup":221},{"id":"mp-759634","created_at":"2022-09-04T14:46:59.479421Z","structure_string":"Sr16 Cu8 O23\n1.0\n6.872511 0.000000 0.000000\n-2.716301 9.837355 0.000000\n-1.601354 -3.781297 10.607661\nSr Cu O\n16 8 23\ndirect\n0.280406 0.990688 0.374783 Sr\n0.844318 0.135636 0.375464 Sr\n0.341378 0.640660 0.370990 Sr\n0.405420 0.114640 0.125505 Sr\n0.594580 0.885360 0.874495 Sr\n0.466565 0.759847 0.123729 Sr\n0.905567 0.612984 0.123068 Sr\n0.792696 0.490254 0.371244 Sr\n0.969243 0.259343 0.124702 Sr\n0.030757 0.740657 0.875298 Sr\n0.533435 0.240153 0.876271 Sr\n0.207304 0.509746 0.628756 Sr\n0.658622 0.359340 0.629010 Sr\n0.094433 0.387016 0.876932 Sr\n0.719594 0.009312 0.625217 Sr\n0.155682 0.864364 0.624536 Sr\n0.320705 0.320133 0.379524 Cu\n0.812393 0.813223 0.375527 Cu\n0.934005 0.935220 0.124188 Cu\n0.438144 0.436978 0.126640 Cu\n0.679295 0.679867 0.620476 Cu\n0.561856 0.563022 0.873360 Cu\n0.187607 0.186777 0.624473 Cu\n0.065995 0.064780 0.875812 Cu\n0.102926 0.402106 0.384593 O\n0.553436 0.253133 0.384522 O\n0.116772 0.117540 0.246064 O\n0.000000 0.000000 0.500000 O\n0.048459 0.736644 0.375009 O\n0.579784 0.893791 0.374970 O\n0.166783 0.856438 0.122160 O\n0.699545 0.012912 0.123908 O\n0.750077 0.751395 0.000286 O\n0.626201 0.625534 0.252909 O\n0.673210 0.358623 0.126136 O\n0.203213 0.514834 0.124740 O\n0.326790 0.641377 0.873864 O\n0.796787 0.485166 0.875260 O\n0.373799 0.374466 0.747091 O\n0.249923 0.248605 0.999714 O\n0.897074 0.597894 0.615407 O\n0.833217 0.143562 0.877840 O\n0.300455 0.987088 0.876092 O\n0.420216 0.106209 0.625030 O\n0.951541 0.263356 0.624991 O\n0.883228 0.882460 0.753936 O\n0.446564 0.746867 0.615478 O\n","nsites":47,"nelements":3,"elements":["Sr","Cu","O"],"chemical_system":"Cu-O-Sr","density":5.275233281686632,"density_atomic":0.0655366802043058,"volume":717.1556425116584,"volume_molar":9.188962183049886,"formula_full":"Sr16 Cu8 O23","formula_reduced":"Sr16Cu8O23","formula_anonymous":"A8B16C23","energy":-287.56217058,"energy_per_atom":-6.118344054893616,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-271.76117058,"band_gap":0.1748000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001853,"is_theoretical":true,"updated_at":"2021-11-28T01:37:48.257000Z","spacegroup":2},{"id":"mp-1194604","created_at":"2022-09-04T14:46:59.481203Z","structure_string":"H24 Pb4 C4 I12 N4\n1.0\n8.650083 0.000000 0.000000\n0.000000 8.991391 0.000000\n0.000000 0.000000 13.122654\nH Pb C I N\n24 4 4 12 4\ndirect\n0.303793 0.441298 0.250000 H\n0.196207 0.941298 0.250000 H\n0.696207 0.558702 0.750000 H\n0.803793 0.058702 0.750000 H\n0.453183 0.344569 0.181253 H\n0.046817 0.844569 0.318747 H\n0.546817 0.655431 0.681253 H\n0.953183 0.155431 0.818747 H\n0.546817 0.655431 0.818747 H\n0.953183 0.155431 0.681253 H\n0.453183 0.344569 0.318747 H\n0.046817 0.844569 0.181253 H\n0.496149 0.609514 0.185800 H\n0.003851 0.109514 0.314200 H\n0.503851 0.390486 0.685800 H\n0.996149 0.890486 0.814200 H\n0.503851 0.390486 0.814200 H\n0.996149 0.890486 0.685800 H\n0.496149 0.609514 0.314200 H\n0.003851 0.109514 0.185800 H\n0.360492 0.478241 0.750000 H\n0.139508 0.978241 0.750000 H\n0.639508 0.521759 0.250000 H\n0.860492 0.021759 0.250000 H\n0.500000 0.000000 0.000000 Pb\n0.000000 0.500000 0.500000 Pb\n0.500000 0.000000 0.500000 Pb\n0.000000 0.500000 0.000000 Pb\n0.425997 0.408490 0.250000 C\n0.074003 0.908490 0.250000 C\n0.574003 0.591510 0.750000 C\n0.925997 0.091510 0.750000 C\n0.569276 0.973072 0.250000 I\n0.930724 0.473072 0.250000 I\n0.430724 0.026928 0.750000 I\n0.069276 0.526928 0.750000 I\n0.326370 0.679447 0.017574 I\n0.173630 0.179447 0.482426 I\n0.673630 0.320553 0.517574 I\n0.826370 0.820553 0.982426 I\n0.673630 0.320553 0.982426 I\n0.826370 0.820553 0.517574 I\n0.326370 0.679447 0.482426 I\n0.173630 0.179447 0.017574 I\n0.478828 0.453998 0.750000 N\n0.021172 0.953998 0.750000 N\n0.521172 0.546002 0.250000 N\n0.978828 0.046002 0.250000 N\n","nsites":48,"nelements":5,"elements":["H","Pb","C","I","N"],"chemical_system":"C-H-I-N-Pb","density":4.034752006148544,"density_atomic":0.04702972083197228,"volume":1020.6311913161112,"volume_molar":12.804968121150232,"formula_full":"H24 Pb4 C4 I12 N4","formula_reduced":"H6PbCI3N","formula_anonymous":"ABCD3E6","energy":-210.23799846000003,"energy_per_atom":-4.37995830125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-204.24599846,"band_gap":1.8147,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005286,"is_theoretical":true,"updated_at":"2021-11-28T01:37:50.781000Z","spacegroup":62},{"id":"mp-1238781","created_at":"2022-09-04T14:46:57.543967Z","structure_string":"La4 Al2 O9\n1.0\n5.554378 -0.011653 0.617783\n-0.111748 6.418580 0.100761\n-1.396137 0.035876 7.347102\nLa Al O\n4 2 9\ndirect\n0.156477 0.860321 0.707477 La\n0.129403 0.672932 0.226976 La\n0.729796 0.415088 0.872417 La\n0.692371 0.162782 0.367169 La\n0.224528 0.340100 0.660192 Al\n0.221262 0.211927 0.089471 Al\n0.127076 0.204060 0.857062 O\n0.941966 0.391461 0.554991 O\n0.393703 0.572219 0.699963 O\n0.348559 0.978075 0.174299 O\n0.435379 0.151499 0.608557 O\n0.440872 0.410407 0.139020 O\n0.943864 0.876309 0.436107 O\n0.949907 0.313563 0.157752 O\n0.942128 0.705779 0.938822 O\n","nsites":15,"nelements":3,"elements":["La","Al","O"],"chemical_system":"Al-La-O","density":4.679008901194217,"density_atomic":0.05608760872186933,"volume":267.4387505871915,"volume_molar":10.737025338097332,"formula_full":"La4 Al2 O9","formula_reduced":"La4Al2O9","formula_anonymous":"A2B4C9","energy":-126.00670756000002,"energy_per_atom":-8.400447170666668,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-119.82370756,"band_gap":3.5749000000000004,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0014146,"is_theoretical":true,"updated_at":"2021-11-28T01:37:51.553000Z","spacegroup":1}]}