{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10133","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=band_gap&page=10131","results":[{"id":"mp-560591","created_at":"2022-09-04T14:40:39.761979Z","structure_string":"Na2 Ti4 Al10 O24\n1.0\n2.941232 0.000000 0.000000\n0.000000 9.161755 0.000000\n0.000000 0.000000 15.545202\nNa Ti Al O\n2 4 10 24\ndirect\n0.500000 0.500000 0.000000 Na\n0.500000 0.000000 0.500000 Na\n0.500000 0.729137 0.356110 Ti\n0.500000 0.270863 0.643890 Ti\n0.500000 0.770863 0.856110 Ti\n0.500000 0.229137 0.143890 Ti\n0.000000 0.000000 0.000000 Al\n0.000000 0.490577 0.800906 Al\n0.000000 0.009423 0.300906 Al\n0.000000 0.509423 0.199094 Al\n0.500000 0.191599 0.854053 Al\n0.500000 0.808401 0.145947 Al\n0.000000 0.990577 0.699094 Al\n0.500000 0.691599 0.645947 Al\n0.500000 0.308401 0.354053 Al\n0.000000 0.500000 0.500000 Al\n0.500000 0.394780 0.551439 O\n0.000000 0.136227 0.907169 O\n0.500000 0.113329 0.351997 O\n0.000000 0.363155 0.705155 O\n0.500000 0.386671 0.851997 O\n0.500000 0.613329 0.148003 O\n0.500000 0.105220 0.051439 O\n0.000000 0.863773 0.092831 O\n0.000000 0.636227 0.592831 O\n0.000000 0.863155 0.794845 O\n0.000000 0.136845 0.205155 O\n0.000000 0.134782 0.606535 O\n0.500000 0.608993 0.751835 O\n0.000000 0.865218 0.393465 O\n0.000000 0.636845 0.294845 O\n0.000000 0.634782 0.893465 O\n0.500000 0.894780 0.948561 O\n0.500000 0.108993 0.748165 O\n0.500000 0.605220 0.448561 O\n0.500000 0.891007 0.251835 O\n0.000000 0.363773 0.407169 O\n0.500000 0.391007 0.248165 O\n0.000000 0.365218 0.106535 O\n0.500000 0.886671 0.648003 O\n","nsites":40,"nelements":4,"elements":["Na","Ti","Al","O"],"chemical_system":"Al-Na-O-Ti","density":3.5329996575554654,"density_atomic":0.09548951011475622,"volume":418.89417960076753,"volume_molar":6.306599282751358,"formula_full":"Na2 Ti4 Al10 O24","formula_reduced":"NaTi2Al5O12","formula_anonymous":"AB2C5D12","energy":-325.01070458000004,"energy_per_atom":-8.1252676145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.52270458,"band_gap":2.5436,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.00248,"is_theoretical":false,"updated_at":"2021-11-28T01:35:06.424000Z","spacegroup":55},{"id":"mp-1110823","created_at":"2022-09-04T14:43:58.671912Z","structure_string":"Rb2 Pr1 Ag1 I6\n1.0\n0.000000 6.163993 6.163993\n6.163993 0.000000 6.163993\n6.163993 6.163993 0.000000\nRb Pr Ag I\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Rb\n0.250000 0.250000 0.250000 Rb\n0.500000 0.500000 0.500000 Pr\n0.000000 0.000000 0.000000 Ag\n0.753556 0.246444 0.246444 I\n0.246444 0.246444 0.753556 I\n0.246444 0.753556 0.753556 I\n0.246444 0.753556 0.246444 I\n0.753556 0.246444 0.753556 I\n0.753556 0.753556 0.246444 I\n","nsites":10,"nelements":4,"elements":["Rb","Pr","Ag","I"],"chemical_system":"Ag-I-Pr-Rb","density":4.18729378516927,"density_atomic":0.02134929772995741,"volume":468.39948210418015,"volume_molar":28.20767613142474,"formula_full":"Rb2 Pr1 Ag1 I6","formula_reduced":"Rb2PrAgI6","formula_anonymous":"ABC2D6","energy":-32.86002617,"energy_per_atom":-3.286002617,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.58602617,"band_gap":2.5438,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022416,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.356000Z","spacegroup":225},{"id":"mp-768738","created_at":"2022-09-04T14:39:58.868802Z","structure_string":"Li6 Bi2 B4 O12\n1.0\n5.106359 0.000000 0.000000\n0.203222 7.115957 0.000000\n0.340976 2.833432 7.803091\nLi Bi B O\n6 2 4 12\ndirect\n0.178463 0.073473 0.080029 Li\n0.313823 0.948968 0.737063 Li\n0.323995 0.238020 0.373716 Li\n0.676005 0.761980 0.626284 Li\n0.686177 0.051032 0.262937 Li\n0.821537 0.926527 0.919971 Li\n0.167915 0.435987 0.713045 Bi\n0.832085 0.564013 0.286955 Bi\n0.176394 0.859973 0.434552 B\n0.337488 0.688594 0.081371 B\n0.662512 0.311406 0.918629 B\n0.823606 0.140027 0.565448 B\n0.082709 0.194330 0.582190 O\n0.247772 0.522549 0.222132 O\n0.170174 0.828854 0.982101 O\n0.294646 0.764571 0.593542 O\n0.308574 0.999296 0.304683 O\n0.391712 0.293005 0.946189 O\n0.608288 0.706995 0.053811 O\n0.691426 0.000704 0.695317 O\n0.705354 0.235429 0.406458 O\n0.829826 0.171146 0.017899 O\n0.752228 0.477451 0.777868 O\n0.917291 0.805670 0.417810 O\n","nsites":24,"nelements":4,"elements":["Li","Bi","B","O"],"chemical_system":"B-Bi-Li-O","density":4.069347970193831,"density_atomic":0.08464472737080866,"volume":283.53803887703054,"volume_molar":7.114608253882627,"formula_full":"Li6 Bi2 B4 O12","formula_reduced":"Li3Bi(BO3)2","formula_anonymous":"AB2C3D6","energy":-163.39177981,"energy_per_atom":-6.807990825416667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-155.14777981,"band_gap":2.5439,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005141,"is_theoretical":true,"updated_at":"2021-11-28T01:34:51.757000Z","spacegroup":2},{"id":"mp-849467","created_at":"2022-09-04T14:39:19.148494Z","structure_string":"Li4 Cr4 P4 H8 O20\n1.0\n5.045815 0.000000 0.000000\n0.000000 8.296715 0.000000\n0.000000 0.000000 10.545803\nLi Cr P H O\n4 4 4 8 20\ndirect\n0.714094 0.307901 0.193021 Li\n0.214094 0.807901 0.306979 Li\n0.714094 0.192099 0.693021 Li\n0.214094 0.692099 0.806979 Li\n0.264831 0.105968 0.102342 Cr\n0.764831 0.605968 0.397658 Cr\n0.264831 0.394032 0.602342 Cr\n0.764831 0.894032 0.897658 Cr\n0.693292 0.914793 0.188509 P\n0.193292 0.414793 0.311491 P\n0.693292 0.585207 0.688509 P\n0.193292 0.085207 0.811491 P\n0.333166 0.532221 0.995934 H\n0.166657 0.673949 0.049781 H\n0.666657 0.173949 0.450219 H\n0.833166 0.032221 0.504066 H\n0.333166 0.967779 0.495934 H\n0.166657 0.826051 0.549781 H\n0.666657 0.326051 0.950219 H\n0.833166 0.467779 0.004066 H\n0.665765 0.407917 0.017971 O\n0.539909 0.873610 0.061728 O\n0.590247 0.089113 0.218719 O\n0.994872 0.908216 0.170335 O\n0.103437 0.300566 0.203397 O\n0.603437 0.800566 0.296603 O\n0.494872 0.408216 0.329665 O\n0.090247 0.589113 0.281281 O\n0.039909 0.373610 0.438272 O\n0.165765 0.907917 0.482029 O\n0.665765 0.092083 0.517971 O\n0.539909 0.626390 0.561728 O\n0.590247 0.410887 0.718719 O\n0.994872 0.591784 0.670335 O\n0.103437 0.199434 0.703397 O\n0.603437 0.699434 0.796603 O\n0.494872 0.091784 0.829665 O\n0.090247 0.910887 0.781281 O\n0.039909 0.126390 0.938272 O\n0.165765 0.592083 0.982029 O\n","nsites":40,"nelements":5,"elements":["Li","Cr","P","H","O"],"chemical_system":"Cr-H-Li-O-P","density":2.5865911918333637,"density_atomic":0.09060305499388033,"volume":441.48621702327534,"volume_molar":6.646730356285181,"formula_full":"Li4 Cr4 P4 H8 O20","formula_reduced":"LiCrPH2O5","formula_anonymous":"ABCD2E5","energy":-279.2540182,"energy_per_atom":-6.981350455,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-257.5180182,"band_gap":2.5440000000000005,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0025787,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.755000Z","spacegroup":33},{"id":"mp-1173598","created_at":"2022-09-04T14:40:14.171360Z","structure_string":"Sr15 La2 Cl36\n1.0\n4.326368 0.000111 2.497989\n1.442227 4.078902 2.497989\n-0.174175 -0.123160 85.232705\nSr La Cl\n15 2 36\ndirect\n0.992757 0.992757 0.001270 Sr\n0.997564 0.997564 0.059251 Sr\n0.000827 0.000827 0.117504 Sr\n0.001032 0.001032 0.176292 Sr\n0.000803 0.000803 0.235151 Sr\n0.000741 0.000741 0.352813 Sr\n0.000764 0.000764 0.293982 Sr\n0.000731 0.000731 0.411634 Sr\n0.000819 0.000819 0.470442 Sr\n0.001056 0.001056 0.529228 Sr\n0.001208 0.001208 0.588025 Sr\n0.000322 0.000322 0.705823 Sr\n0.000622 0.000622 0.646950 Sr\n0.002221 0.002221 0.764317 Sr\n0.996060 0.996060 0.883037 Sr\n0.975861 0.975861 0.827824 La\n0.976000 0.976000 0.945380 La\n0.237979 0.237979 0.016824 Cl\n0.247530 0.247530 0.073965 Cl\n0.249399 0.249399 0.132458 Cl\n0.746659 0.746659 0.044704 Cl\n0.249635 0.249635 0.191240 Cl\n0.748227 0.748227 0.103254 Cl\n0.749845 0.749845 0.161795 Cl\n0.249498 0.249498 0.250087 Cl\n0.749897 0.749897 0.220611 Cl\n0.249405 0.249405 0.308930 Cl\n0.749800 0.749800 0.279446 Cl\n0.249401 0.249401 0.367755 Cl\n0.249439 0.249439 0.426568 Cl\n0.749720 0.749720 0.338287 Cl\n0.249587 0.249587 0.485369 Cl\n0.749718 0.749718 0.397113 Cl\n0.249691 0.249691 0.544175 Cl\n0.749810 0.749810 0.455916 Cl\n0.749947 0.749947 0.514716 Cl\n0.249459 0.249459 0.603036 Cl\n0.749983 0.749983 0.573538 Cl\n0.248961 0.248961 0.661948 Cl\n0.749513 0.749513 0.632440 Cl\n0.250480 0.250480 0.720502 Cl\n0.241097 0.241097 0.780990 Cl\n0.749193 0.749193 0.691317 Cl\n0.750468 0.750468 0.749921 Cl\n0.285907 0.285907 0.831919 Cl\n0.517175 0.517175 0.849909 Cl\n0.765069 0.765069 0.806177 Cl\n0.229791 0.229791 0.900612 Cl\n0.736549 0.736549 0.870016 Cl\n0.285324 0.285324 0.949633 Cl\n0.518198 0.518198 0.967374 Cl\n0.764098 0.764098 0.923976 Cl\n0.734159 0.734159 0.988084 Cl\n","nsites":53,"nelements":3,"elements":["Sr","La","Cl"],"chemical_system":"Cl-La-Sr","density":3.161219656179489,"density_atomic":0.035175385389019924,"volume":1506.7354462175722,"volume_molar":17.120326311704957,"formula_full":"Sr15 La2 Cl36","formula_reduced":"Sr15La2Cl36","formula_anonymous":"A2B15C36","energy":-252.59228905,"energy_per_atom":-4.765892246226415,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-230.48828905,"band_gap":2.5441000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0647528,"is_theoretical":true,"updated_at":"2021-11-28T01:34:50.296000Z","spacegroup":160},{"id":"mp-705713","created_at":"2022-09-04T14:43:41.040981Z","structure_string":"Bi14 W1 O24\n1.0\n-8.919163 0.000000 0.000000\n-0.003731 -8.920701 0.000000\n4.417796 4.446862 8.592973\nBi W O\n14 1 24\ndirect\n0.060372 0.867594 0.340251 Bi\n0.530771 0.946169 0.666965 Bi\n0.658431 0.655288 0.317081 Bi\n0.132890 0.727639 0.668326 Bi\n0.556584 0.782931 0.001814 Bi\n0.283574 0.477018 0.345641 Bi\n0.725807 0.533413 0.668248 Bi\n0.214982 0.558278 0.001094 Bi\n0.867422 0.282888 0.338868 Bi\n0.341249 0.341515 0.679624 Bi\n0.779625 0.439784 0.998720 Bi\n0.477394 0.064287 0.345713 Bi\n0.943949 0.134057 0.664775 Bi\n0.436803 0.214384 0.996882 Bi\n0.023164 0.025109 0.041796 W\n0.974609 0.799288 0.974995 O\n0.672690 0.003000 0.506833 O\n0.457146 0.762562 0.158035 O\n0.759215 0.700765 0.159066 O\n0.998678 0.829926 0.501490 O\n0.380293 0.889562 0.770060 O\n0.119240 0.617613 0.235483 O\n0.503154 0.674159 0.502897 O\n0.397380 0.460450 0.159521 O\n0.698164 0.404537 0.160402 O\n0.174677 0.511797 0.509346 O\n0.823711 0.503345 0.496419 O\n0.300578 0.604742 0.843016 O\n0.599326 0.540752 0.840572 O\n0.832760 0.107660 0.987393 O\n0.506580 0.333702 0.509457 O\n0.884548 0.383460 0.768181 O\n0.619971 0.118112 0.235218 O\n0.132411 0.126364 0.253016 O\n0.996513 0.173375 0.502452 O\n0.239843 0.302453 0.839403 O\n0.535902 0.241511 0.835343 O\n0.330706 0.001052 0.504505 O\n0.157389 0.074958 0.968100 O\n","nsites":39,"nelements":3,"elements":["Bi","W","O"],"chemical_system":"Bi-O-W","density":8.484957645241021,"density_atomic":0.057042437583212605,"volume":683.701497557979,"volume_molar":10.55729911824858,"formula_full":"Bi14 W1 O24","formula_reduced":"Bi14WO24","formula_anonymous":"AB14C24","energy":-252.70437493,"energy_per_atom":-6.479599357179487,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-231.77837493,"band_gap":2.5441000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0023443,"is_theoretical":true,"updated_at":"2021-11-28T01:36:17.778000Z","spacegroup":1},{"id":"mp-720402","created_at":"2022-09-04T14:40:23.731917Z","structure_string":"B40 H52 C4 S4 N4\n1.0\n15.138964 0.000000 0.000000\n0.000000 7.951415 0.000000\n0.000000 6.214909 9.393134\nB H C S N\n40 52 4 4 4\ndirect\n0.705715 0.279676 0.001738 B\n0.794285 0.279676 0.501738 B\n0.294285 0.720324 0.998262 B\n0.205715 0.720324 0.498262 B\n0.598175 0.274758 0.943249 B\n0.901825 0.274758 0.443249 B\n0.401825 0.725242 0.056751 B\n0.098175 0.725242 0.556751 B\n0.634116 0.487661 0.940720 B\n0.865884 0.487661 0.440720 B\n0.365884 0.512339 0.059280 B\n0.134116 0.512339 0.559280 B\n0.749889 0.525067 0.924823 B\n0.750111 0.525067 0.424823 B\n0.250111 0.474933 0.075177 B\n0.249889 0.474933 0.575177 B\n0.692636 0.194262 0.889671 B\n0.807364 0.194262 0.389671 B\n0.307364 0.805738 0.110329 B\n0.192636 0.805738 0.610329 B\n0.600046 0.322361 0.774083 B\n0.899954 0.322361 0.274083 B\n0.399954 0.677639 0.225917 B\n0.100046 0.677639 0.725917 B\n0.576963 0.528286 0.792601 B\n0.923037 0.528286 0.292601 B\n0.423037 0.471714 0.207399 B\n0.076963 0.471714 0.707399 B\n0.677517 0.689952 0.780798 B\n0.822483 0.689952 0.280798 B\n0.322483 0.310048 0.219202 B\n0.177517 0.310048 0.719202 B\n0.784686 0.623457 0.752743 B\n0.715314 0.623457 0.252743 B\n0.215314 0.376543 0.247257 B\n0.284686 0.376543 0.747257 B\n0.792910 0.356601 0.880743 B\n0.707090 0.356601 0.380743 B\n0.207090 0.643399 0.119257 B\n0.292910 0.643399 0.619257 B\n0.723833 0.154040 0.122319 H\n0.776167 0.154040 0.622319 H\n0.276167 0.845960 0.877681 H\n0.223833 0.845960 0.377681 H\n0.543628 0.159935 0.023239 H\n0.956372 0.159935 0.523239 H\n0.456372 0.840065 0.976761 H\n0.043628 0.840065 0.476761 H\n0.593682 0.537912 0.007131 H\n0.906318 0.537912 0.507131 H\n0.406318 0.462088 0.992869 H\n0.093682 0.462088 0.492869 H\n0.786321 0.569084 0.998221 H\n0.713679 0.569084 0.498221 H\n0.213679 0.430916 0.001779 H\n0.286321 0.430916 0.501779 H\n0.705893 0.023257 0.929851 H\n0.794107 0.023257 0.429851 H\n0.294107 0.976743 0.070149 H\n0.205893 0.976743 0.570149 H\n0.507722 0.613138 0.758069 H\n0.992278 0.613138 0.258069 H\n0.492278 0.386862 0.241931 H\n0.007722 0.386862 0.741931 H\n0.661816 0.862041 0.736009 H\n0.838184 0.862041 0.236009 H\n0.338184 0.137959 0.263991 H\n0.161816 0.137959 0.763991 H\n0.843604 0.736394 0.686449 H\n0.656396 0.736394 0.186449 H\n0.156396 0.263606 0.313551 H\n0.343604 0.263606 0.813551 H\n0.863909 0.278177 0.912901 H\n0.636091 0.278177 0.412901 H\n0.136091 0.721823 0.087099 H\n0.363909 0.721823 0.587099 H\n0.688752 0.299207 0.750107 H\n0.811248 0.299207 0.250107 H\n0.311248 0.700793 0.249893 H\n0.188752 0.700793 0.749893 H\n0.605754 0.529899 0.682138 H\n0.894246 0.529899 0.182138 H\n0.394246 0.470101 0.317862 H\n0.105754 0.470101 0.817862 H\n0.712725 0.694217 0.670797 H\n0.787275 0.694217 0.170797 H\n0.287275 0.305783 0.329203 H\n0.212725 0.305783 0.829203 H\n0.794143 0.466181 0.738768 H\n0.705857 0.466181 0.238768 H\n0.205857 0.533819 0.261232 H\n0.294143 0.533819 0.761232 H\n0.497056 0.173833 0.666618 C\n0.002944 0.173833 0.166618 C\n0.502944 0.826167 0.333382 C\n0.997056 0.826167 0.833382 C\n0.434817 0.077450 0.608348 S\n0.065183 0.077450 0.108348 S\n0.565183 0.922550 0.391652 S\n0.934817 0.922550 0.891652 S\n0.544771 0.246010 0.712314 N\n0.955229 0.246010 0.212314 N\n0.455229 0.753990 0.287686 N\n0.044771 0.753990 0.787686 N\n","nsites":104,"nelements":5,"elements":["B","H","C","S","N"],"chemical_system":"B-C-H-N-S","density":1.0532407999280273,"density_atomic":0.09197763625897334,"volume":1130.7096401909737,"volume_molar":6.547396742229805,"formula_full":"B40 H52 C4 S4 N4","formula_reduced":"B10H13CSN","formula_anonymous":"ABCD10E13","energy":-550.45930778,"energy_per_atom":-5.292877959423077,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-537.69530778,"band_gap":2.5442,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0004928,"is_theoretical":false,"updated_at":"2021-11-28T01:34:49.001000Z","spacegroup":14},{"id":"mp-859783","created_at":"2022-09-04T14:44:08.536365Z","structure_string":"V2 O2 F2\n1.0\n7.744815 -1.667442 0.000000\n7.744815 1.667442 0.000000\n7.385819 0.000000 2.865695\nV O F\n2 2 2\ndirect\n0.608318 0.608318 0.608318 V\n0.391682 0.391682 0.391682 V\n0.300412 0.300412 0.300412 O\n0.699588 0.699588 0.699588 O\n0.105712 0.105712 0.105712 F\n0.894288 0.894288 0.894288 F\n","nsites":6,"nelements":3,"elements":["V","O","F"],"chemical_system":"F-O-V","density":3.8561078758339518,"density_atomic":0.08106427521758762,"volume":74.0153413312483,"volume_molar":7.428846731603717,"formula_full":"V2 O2 F2","formula_reduced":"VOF","formula_anonymous":"ABC","energy":-48.540769690000005,"energy_per_atom":-8.090128281666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-42.84276969,"band_gap":2.5447,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0071582,"is_theoretical":true,"updated_at":"2021-11-28T01:36:36.623000Z","spacegroup":166},{"id":"mp-1517501","created_at":"2022-09-04T14:40:18.670905Z","structure_string":"Na1 Y1 Sn1 W1 O6\n1.0\n0.000000 -4.173270 -4.173270\n4.173270 -0.000000 -4.173270\n4.173270 -4.173270 -0.000000\nNa Y Sn W O\n1 1 1 1 6\ndirect\n0.750000 0.750000 0.750000 Na\n0.500000 0.500000 0.500000 Y\n0.250000 0.250000 0.250000 Sn\n0.000000 0.000000 0.000000 W\n0.766872 0.233128 0.233128 O\n0.233128 0.766872 0.766872 O\n0.766872 0.233128 0.766872 O\n0.233128 0.766872 0.233128 O\n0.766872 0.766872 0.233128 O\n0.233128 0.233128 0.766872 O\n","nsites":10,"nelements":5,"elements":["Na","Y","Sn","W","O"],"chemical_system":"Na-O-Sn-W-Y","density":5.830906396150735,"density_atomic":0.0687924147343305,"volume":145.3648638242895,"volume_molar":8.754076715081032,"formula_full":"Na1 Y1 Sn1 W1 O6","formula_reduced":"NaYSnWO6","formula_anonymous":"ABCDE6","energy":-78.75868391,"energy_per_atom":-7.875868391,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-70.19868391,"band_gap":2.5447,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:34:48.037000Z","spacegroup":216},{"id":"mp-1210039","created_at":"2022-09-04T14:40:37.528742Z","structure_string":"Na4 Sr4 V4 F24\n1.0\n5.493175 0.000000 0.000000\n0.000000 9.504874 0.000000\n0.000000 0.000000 10.544239\nNa Sr V F\n4 4 4 24\ndirect\n0.044031 0.646645 0.083100 Na\n0.455969 0.353355 0.583099 Na\n0.955969 0.146645 0.416901 Na\n0.544031 0.853355 0.916901 Na\n0.505693 0.314424 0.177080 Sr\n0.994307 0.685576 0.677080 Sr\n0.494307 0.814424 0.322920 Sr\n0.005693 0.185576 0.822920 Sr\n0.037026 0.000496 0.126644 V\n0.462974 0.999504 0.626644 V\n0.962974 0.500496 0.373356 V\n0.537026 0.499504 0.873356 V\n0.208938 0.143006 0.585677 F\n0.291062 0.856994 0.085677 F\n0.791062 0.643006 0.914323 F\n0.708938 0.356994 0.414323 F\n0.212760 0.623121 0.296112 F\n0.287240 0.376879 0.796112 F\n0.787240 0.123121 0.203888 F\n0.712760 0.876879 0.703888 F\n0.219767 0.160494 0.047904 F\n0.280233 0.839506 0.547904 F\n0.780233 0.660494 0.452096 F\n0.719767 0.339506 0.952096 F\n0.158523 0.337855 0.316923 F\n0.341477 0.662145 0.816923 F\n0.841477 0.837855 0.183077 F\n0.658523 0.162145 0.683077 F\n0.359318 0.504640 0.034935 F\n0.140682 0.495360 0.534935 F\n0.640682 0.004640 0.465065 F\n0.859318 0.995360 0.965065 F\n0.220647 0.021238 0.285300 F\n0.279353 0.978762 0.785300 F\n0.779353 0.521238 0.214700 F\n0.720647 0.478762 0.714700 F\n","nsites":36,"nelements":4,"elements":["Na","Sr","V","F"],"chemical_system":"F-Na-Sr-V","density":3.324385382001378,"density_atomic":0.06539092195242618,"volume":550.5351343140728,"volume_molar":9.209444644902367,"formula_full":"Na4 Sr4 V4 F24","formula_reduced":"NaSrVF6","formula_anonymous":"ABCD6","energy":-221.62249734,"energy_per_atom":-6.1561804816666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-203.73449734,"band_gap":2.5448,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.0000395,"is_theoretical":true,"updated_at":"2021-11-28T01:35:07.680000Z","spacegroup":19},{"id":"mp-625832","created_at":"2022-09-04T14:46:58.270453Z","structure_string":"Ba2 H8 O12\n1.0\n3.180305 4.232405 0.000000\n-3.180305 4.232405 0.000000\n0.000000 1.078133 8.478853\nBa H O\n2 8 12\ndirect\n0.202777 0.807024 0.769441 Ba\n0.807024 0.202777 0.269441 Ba\n0.728436 0.682666 0.567165 H\n0.317775 0.282154 0.969226 H\n0.282154 0.317775 0.469226 H\n0.682666 0.728436 0.067165 H\n0.632937 0.196456 0.641948 H\n0.196456 0.632937 0.141948 H\n0.801905 0.375529 0.893247 H\n0.375529 0.801905 0.393247 H\n0.814045 0.842416 0.563389 O\n0.152740 0.199457 0.976305 O\n0.199457 0.152740 0.476305 O\n0.842416 0.814045 0.063389 O\n0.662246 0.996929 0.694208 O\n0.999724 0.350681 0.844457 O\n0.350681 0.999724 0.344457 O\n0.996929 0.662246 0.194208 O\n0.603898 0.461902 0.575613 O\n0.528804 0.404376 0.955401 O\n0.404376 0.528804 0.455401 O\n0.461902 0.603898 0.075613 O\n","nsites":22,"nelements":3,"elements":["Ba","H","O"],"chemical_system":"Ba-H-O","density":3.4534619739085213,"density_atomic":0.09638281104025212,"volume":228.25646775141465,"volume_molar":6.248148082633725,"formula_full":"Ba2 H8 O12","formula_reduced":"Ba(H2O3)2","formula_anonymous":"AB4C6","energy":-113.13959185,"energy_per_atom":-5.142708720454546,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-111.20759185,"band_gap":2.5448,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003752,"is_theoretical":true,"updated_at":"2021-11-28T01:37:49.697000Z","spacegroup":9},{"id":"mp-1253097","created_at":"2022-09-04T14:41:26.207912Z","structure_string":"Ca4 Al2 Sb2 O10\n1.0\n3.012792 7.952156 0.000000\n-3.012792 7.952156 0.000000\n0.000000 1.529255 5.319511\nCa Al Sb O\n4 2 2 10\ndirect\n0.644965 0.095756 0.862424 Ca\n0.900650 0.330773 0.605663 Ca\n0.330773 0.900650 0.105663 Ca\n0.095756 0.644965 0.362424 Ca\n0.309818 0.670001 0.732615 Al\n0.670001 0.309818 0.232615 Al\n0.491410 0.018841 0.471717 Sb\n0.018841 0.491410 0.971717 Sb\n0.430223 0.576247 0.411169 O\n0.576247 0.430223 0.911169 O\n0.723363 0.051366 0.324455 O\n0.194464 0.938700 0.776914 O\n0.051366 0.723363 0.824455 O\n0.938700 0.194464 0.276914 O\n0.638058 0.837576 0.816741 O\n0.315279 0.310608 0.636278 O\n0.310608 0.315279 0.136278 O\n0.837576 0.638058 0.316741 O\n","nsites":18,"nelements":4,"elements":["Ca","Al","Sb","O"],"chemical_system":"Al-Ca-O-Sb","density":4.024700571369465,"density_atomic":0.07061821852946712,"volume":254.89173155067732,"volume_molar":8.52774381087951,"formula_full":"Ca4 Al2 Sb2 O10","formula_reduced":"Ca2AlSbO5","formula_anonymous":"ABC2D5","energy":-123.98227921,"energy_per_atom":-6.887904400555556,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-117.11227921,"band_gap":2.545,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008729,"is_theoretical":true,"updated_at":"2021-11-28T01:35:14.335000Z","spacegroup":9}]}