{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-spacegroup&page=10226","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-spacegroup&page=10224","results":[{"id":"mp-759467","created_at":"2022-09-04T14:42:27.785934Z","structure_string":"Fe12 O12 F12\n1.0\n3.142687 0.000000 0.000000\n0.000000 9.638392 0.000000\n0.000000 0.039253 14.397968\nFe O F\n12 12 12\ndirect\n0.000000 0.999926 0.999184 Fe\n0.000000 0.986748 0.326262 Fe\n0.000000 0.993679 0.671662 Fe\n0.500000 0.773858 0.158329 Fe\n0.500000 0.723400 0.503424 Fe\n0.500000 0.775408 0.835239 Fe\n0.000000 0.502043 0.341005 Fe\n0.000000 0.482913 0.997930 Fe\n0.000000 0.493466 0.659996 Fe\n0.500000 0.249477 0.148083 Fe\n0.500000 0.270477 0.498217 Fe\n0.500000 0.242665 0.852582 Fe\n0.500000 0.900908 0.270910 O\n0.500000 0.905552 0.937092 O\n0.000000 0.852070 0.099864 O\n0.000000 0.849104 0.768801 O\n0.000000 0.653914 0.570231 O\n0.500000 0.599805 0.394380 O\n0.500000 0.407699 0.934002 O\n0.500000 0.398707 0.604822 O\n0.000000 0.348384 0.102336 O\n0.000000 0.342771 0.431928 O\n0.000000 0.148277 0.899610 O\n0.500000 0.094694 0.063084 O\n0.500000 0.905464 0.594189 F\n0.000000 0.851026 0.438676 F\n0.000000 0.651133 0.225522 F\n0.000000 0.656164 0.901285 F\n0.500000 0.602025 0.064627 F\n0.500000 0.592740 0.737076 F\n0.500000 0.401087 0.266476 F\n0.000000 0.343753 0.771206 F\n0.000000 0.153115 0.235711 F\n0.000000 0.146553 0.565355 F\n0.500000 0.092215 0.401003 F\n0.500000 0.108777 0.729902 F\n","nsites":36,"nelements":3,"elements":["Fe","O","F"],"chemical_system":"F-Fe-O","density":4.150629344625169,"density_atomic":0.08254591431814365,"volume":436.1209188531233,"volume_molar":7.295504338094573,"formula_full":"Fe12 O12 F12","formula_reduced":"FeOF","formula_anonymous":"ABC","energy":-256.33892473,"energy_per_atom":-7.120525686944443,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-215.47892473,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":59.1772157,"is_theoretical":true,"updated_at":"2021-11-28T01:35:46.843000Z","spacegroup":6},{"id":"mp-1224474","created_at":"2022-09-04T14:42:27.891832Z","structure_string":"K3 Nb4 Mo4 P12 O48\n1.0\n12.656606 0.000000 0.000000\n0.000000 9.024346 0.000000\n0.000000 0.035996 9.335244\nK Nb Mo P O\n3 4 4 12 48\ndirect\n0.500000 0.168731 0.656810 K\n0.000000 0.836610 0.334823 K\n0.000000 0.163619 0.835960 K\n0.650460 0.754400 0.523379 Nb\n0.349730 0.245337 0.026336 Nb\n0.349540 0.754400 0.523379 Nb\n0.650270 0.245337 0.026336 Nb\n0.146843 0.248398 0.472077 Mo\n0.853012 0.751029 0.971989 Mo\n0.853157 0.248398 0.472077 Mo\n0.146988 0.751029 0.971989 Mo\n0.750676 0.028874 0.750693 P\n0.249069 0.971364 0.250363 P\n0.750931 0.971364 0.250363 P\n0.249324 0.028874 0.750693 P\n0.618315 0.597994 0.866846 P\n0.116734 0.402589 0.131915 P\n0.883551 0.596617 0.632463 P\n0.380956 0.402919 0.366537 P\n0.883266 0.402589 0.131915 P\n0.381685 0.597994 0.866846 P\n0.619044 0.402919 0.366537 P\n0.116449 0.596617 0.632463 P\n0.630153 0.568963 0.401264 O\n0.126787 0.433974 0.600798 O\n0.873594 0.565827 0.101276 O\n0.371101 0.430197 0.899885 O\n0.873213 0.433974 0.600798 O\n0.369847 0.568963 0.401264 O\n0.628899 0.430197 0.899885 O\n0.126406 0.565827 0.101276 O\n0.809896 0.698026 0.541963 O\n0.315974 0.300262 0.459986 O\n0.686800 0.696884 0.956727 O\n0.189171 0.302547 0.039789 O\n0.684026 0.300262 0.459986 O\n0.190104 0.698026 0.541963 O\n0.810829 0.302547 0.039789 O\n0.313200 0.696884 0.956727 O\n0.628711 0.623362 0.703776 O\n0.126483 0.378629 0.290999 O\n0.874684 0.620330 0.791391 O\n0.370680 0.378154 0.205414 O\n0.873517 0.378629 0.290999 O\n0.371289 0.623362 0.703776 O\n0.629320 0.378154 0.205414 O\n0.125316 0.620330 0.791391 O\n0.500000 0.790435 0.521647 O\n0.000000 0.184340 0.489469 O\n0.000000 0.815062 0.991585 O\n0.500000 0.211554 0.017347 O\n0.500000 0.644368 0.910510 O\n0.000000 0.346285 0.080515 O\n0.000000 0.653134 0.579127 O\n0.500000 0.355694 0.412686 O\n0.675769 0.932445 0.653846 O\n0.177110 0.062372 0.345224 O\n0.822945 0.937766 0.845495 O\n0.322463 0.071113 0.154497 O\n0.822890 0.062372 0.345224 O\n0.324231 0.932445 0.653846 O\n0.677537 0.071113 0.154497 O\n0.177055 0.937766 0.845495 O\n0.676604 0.875472 0.350949 O\n0.180700 0.131417 0.661663 O\n0.818493 0.868479 0.161821 O\n0.326199 0.124552 0.845819 O\n0.819300 0.131417 0.661663 O\n0.323396 0.875472 0.350949 O\n0.673801 0.124552 0.845819 O\n0.181507 0.868479 0.161821 O\n","nsites":71,"nelements":5,"elements":["K","Nb","Mo","P","O"],"chemical_system":"K-Mo-Nb-O-P","density":3.1339429498537426,"density_atomic":0.06658856809957478,"volume":1066.2490878889073,"volume_molar":9.043805764068466,"formula_full":"K3 Nb4 Mo4 P12 O48","formula_reduced":"K3Nb4Mo4(PO4)12","formula_anonymous":"A3B4C4D12E48","energy":-579.80307564,"energy_per_atom":-8.166240501971831,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-534.01907564,"band_gap":0.1069,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.1566695,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.166000Z","spacegroup":6},{"id":"mp-693773","created_at":"2022-09-04T14:42:28.141256Z","structure_string":"Sc2 H32 C6 S6 O34 F18\n1.0\n8.465019 0.000000 0.000000\n0.000000 12.724199 0.000000\n0.000000 6.354101 11.143916\nSc H C S O F\n2 32 6 6 34 18\ndirect\n0.000000 0.654487 0.664519 Sc\n0.500000 0.333609 0.332504 Sc\n0.163086 0.480287 0.882613 H\n0.836914 0.480287 0.882613 H\n0.734821 0.760401 0.708981 H\n0.265179 0.760401 0.708981 H\n0.153183 0.875108 0.640227 H\n0.846817 0.875108 0.640227 H\n0.280711 0.531510 0.770036 H\n0.719289 0.531510 0.770036 H\n0.906015 0.431170 0.668301 H\n0.093985 0.431170 0.668301 H\n0.723005 0.719063 0.520593 H\n0.276995 0.719063 0.520593 H\n0.164343 0.645241 0.477735 H\n0.835657 0.645241 0.477735 H\n0.671017 0.359312 0.516368 H\n0.328983 0.359312 0.516368 H\n0.210333 0.289848 0.473759 H\n0.789667 0.289848 0.473759 H\n0.593456 0.562108 0.328011 H\n0.406544 0.562108 0.328011 H\n0.406241 0.106424 0.561091 H\n0.593759 0.106424 0.561091 H\n0.789195 0.474406 0.234665 H\n0.210805 0.474406 0.234665 H\n0.671077 0.122297 0.359253 H\n0.328923 0.122297 0.359253 H\n0.211322 0.235256 0.290386 H\n0.788678 0.235256 0.290386 H\n0.670576 0.518213 0.122823 H\n0.329424 0.518213 0.122823 H\n0.406241 0.330247 0.107681 H\n0.593759 0.330247 0.107681 H\n0.500000 0.828584 0.924249 C\n0.500000 0.246585 0.829577 C\n0.000000 0.074779 0.753884 C\n0.500000 0.923712 0.247335 C\n0.000000 0.754023 0.171586 C\n0.000000 0.170425 0.074983 C\n0.500000 0.687187 0.913654 S\n0.500000 0.398677 0.690964 S\n0.500000 0.913276 0.398117 S\n0.000000 0.084925 0.603279 S\n0.000000 0.603124 0.311798 S\n0.000000 0.311690 0.085401 S\n0.645581 0.626187 0.974037 O\n0.354419 0.626187 0.974037 O\n0.500000 0.731299 0.783495 O\n0.824415 0.542504 0.795787 O\n0.175585 0.542504 0.795787 O\n0.161520 0.786358 0.670193 O\n0.838480 0.786358 0.670193 O\n0.500000 0.485347 0.735452 O\n0.000000 0.482114 0.646935 O\n0.645880 0.973192 0.399479 O\n0.354120 0.973192 0.399479 O\n0.174336 0.678006 0.534042 O\n0.825664 0.678006 0.534042 O\n0.500000 0.781723 0.483653 O\n0.353900 0.399148 0.629956 O\n0.646100 0.399148 0.629956 O\n0.145787 0.603233 0.373450 O\n0.854213 0.603233 0.373450 O\n0.000000 0.215216 0.517999 O\n0.689438 0.334200 0.455769 O\n0.310562 0.334200 0.455769 O\n0.145400 0.023134 0.602280 O\n0.854600 0.023134 0.602280 O\n0.500000 0.510773 0.355688 O\n0.500000 0.137998 0.511122 O\n0.000000 0.514984 0.269997 O\n0.688074 0.209133 0.333633 O\n0.311926 0.209133 0.333633 O\n0.313081 0.458454 0.209242 O\n0.686919 0.458454 0.209242 O\n0.000000 0.270452 0.213738 O\n0.500000 0.351113 0.137446 O\n0.145604 0.373663 0.023462 O\n0.854396 0.373663 0.023462 O\n0.000000 0.958586 0.842795 F\n0.629475 0.896257 0.869572 F\n0.370525 0.896257 0.869572 F\n0.000000 0.198307 0.958221 F\n0.629679 0.234478 0.896412 F\n0.370321 0.234478 0.896412 F\n0.500000 0.157389 0.801246 F\n0.129573 0.131076 0.764893 F\n0.870427 0.131076 0.764893 F\n0.629536 0.868617 0.234723 F\n0.370464 0.868617 0.234723 F\n0.000000 0.843966 0.198918 F\n0.129672 0.764783 0.105651 F\n0.870328 0.764783 0.105651 F\n0.500000 0.801827 0.040523 F\n0.129684 0.104165 0.129214 F\n0.870316 0.104165 0.129214 F\n0.500000 0.040962 0.158584 F\n","nsites":98,"nelements":6,"elements":["Sc","H","C","S","O","F"],"chemical_system":"C-F-H-O-S-Sc","density":1.7604953680348352,"density_atomic":0.08164504937224427,"volume":1200.3177259797908,"volume_molar":7.376002349564703,"formula_full":"Sc2 H32 C6 S6 O34 F18","formula_reduced":"ScH16C3S3O17F9","formula_anonymous":"AB3C3D9E16F17","energy":-566.11169654,"energy_per_atom":-5.776649964693878,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-534.43769654,"band_gap":3.936,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":6.5e-06,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.217000Z","spacegroup":6},{"id":"mp-1094076","created_at":"2022-09-04T14:42:29.055587Z","structure_string":"Sr1 Er2 O4\n1.0\n3.346731 0.000000 0.000000\n0.000000 5.870796 0.000000\n0.000000 0.832883 7.012551\nSr Er O\n1 2 4\ndirect\n0.000000 0.876197 0.330296 Sr\n0.500000 0.339019 0.596658 Er\n0.000000 0.788883 0.877425 Er\n0.000000 0.057910 0.644418 O\n0.500000 0.582162 0.792056 O\n0.000000 0.485296 0.430806 O\n0.500000 0.882401 0.081806 O\n","nsites":7,"nelements":3,"elements":["Sr","Er","O"],"chemical_system":"Er-O-Sr","density":5.858854252451211,"density_atomic":0.050804737420886564,"volume":137.78242650895385,"volume_molar":11.853502381303935,"formula_full":"Sr1 Er2 O4","formula_reduced":"SrEr2O4","formula_anonymous":"AB2C4","energy":-55.03987171,"energy_per_atom":-7.8628388157142854,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.29187171,"band_gap":3.0973,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.94e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.097000Z","spacegroup":6},{"id":"mp-766418","created_at":"2022-09-04T14:42:29.469566Z","structure_string":"Mn1 Fe7 P8 O32\n1.0\n11.912577 0.000000 0.000000\n0.000000 4.890378 0.000000\n0.000000 0.039946 9.936023\nMn Fe P O\n1 7 8 32\ndirect\n0.500000 0.938840 0.717930 Mn\n0.000000 0.969678 0.727500 Fe\n0.000000 0.531566 0.226988 Fe\n0.500000 0.530888 0.226856 Fe\n0.250870 0.466196 0.774593 Fe\n0.749130 0.466196 0.774593 Fe\n0.249522 0.030858 0.272801 Fe\n0.750478 0.030858 0.272801 Fe\n0.248129 0.919355 0.596637 P\n0.751871 0.919355 0.596637 P\n0.249995 0.583318 0.096619 P\n0.750005 0.583318 0.096619 P\n0.000000 0.418100 0.903703 P\n0.500000 0.419301 0.900076 P\n0.500000 0.079059 0.404370 P\n0.000000 0.081123 0.403215 P\n0.249250 0.849965 0.446603 O\n0.750750 0.849965 0.446603 O\n0.148007 0.773579 0.671477 O\n0.651614 0.771143 0.671568 O\n0.851993 0.773579 0.671477 O\n0.348386 0.771143 0.671568 O\n0.500000 0.769878 0.383026 O\n0.000000 0.772103 0.381203 O\n0.500000 0.733570 0.880344 O\n0.000000 0.727462 0.881682 O\n0.149303 0.726632 0.172124 O\n0.350806 0.727225 0.171884 O\n0.850697 0.726632 0.172124 O\n0.649194 0.727225 0.171884 O\n0.248786 0.653870 0.946758 O\n0.751214 0.653870 0.946758 O\n0.500000 0.359186 0.051821 O\n0.000000 0.349200 0.054154 O\n0.397791 0.281695 0.828334 O\n0.602209 0.281695 0.828334 O\n0.899244 0.273648 0.829093 O\n0.100756 0.273648 0.829093 O\n0.250563 0.273791 0.119016 O\n0.749437 0.273791 0.119016 O\n0.249242 0.227771 0.618694 O\n0.750758 0.227771 0.618694 O\n0.399353 0.225326 0.330220 O\n0.600647 0.225326 0.330220 O\n0.899254 0.226081 0.328049 O\n0.100746 0.226081 0.328049 O\n0.500000 0.148807 0.555082 O\n0.000000 0.150330 0.553105 O\n","nsites":48,"nelements":4,"elements":["Mn","Fe","P","O"],"chemical_system":"Fe-Mn-O-P","density":3.458599090600081,"density_atomic":0.08292404895380007,"volume":578.8429364651804,"volume_molar":7.262236752760528,"formula_full":"Mn1 Fe7 P8 O32","formula_reduced":"MnFe7(PO4)8","formula_anonymous":"AB7C8D32","energy":-381.75767611,"energy_per_atom":-7.953284918958333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-342.31367611,"band_gap":1.4408999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":38.9972969,"is_theoretical":true,"updated_at":"2021-11-28T01:35:49.340000Z","spacegroup":6},{"id":"mp-1045028","created_at":"2022-09-04T14:42:29.651384Z","structure_string":"W6 Se4 Cl2 O16\n1.0\n11.676007 0.000000 0.000000\n0.000000 5.798406 0.000000\n0.000000 0.008089 8.576266\nW Se Cl O\n6 4 2 16\ndirect\n0.250643 0.498759 0.998685 W\n0.749357 0.498759 0.998685 W\n0.251669 0.999661 0.998376 W\n0.500000 0.724610 0.221762 W\n0.000000 0.246457 0.782030 W\n0.748331 0.999661 0.998376 W\n0.219217 0.749986 0.353603 Se\n0.278527 0.250524 0.642585 Se\n0.780783 0.749986 0.353603 Se\n0.721473 0.250524 0.642585 Se\n0.500000 0.287995 0.223767 Cl\n0.000000 0.752577 0.803463 Cl\n0.132278 0.251662 0.954365 O\n0.132804 0.249979 0.610269 O\n0.636373 0.749552 0.390608 O\n0.201344 0.515003 0.229051 O\n0.700705 0.485186 0.767093 O\n0.700723 0.015277 0.766865 O\n0.369215 0.745107 0.044459 O\n0.202297 0.985423 0.228701 O\n0.797703 0.985423 0.228701 O\n0.299277 0.015277 0.766865 O\n0.867722 0.251662 0.954365 O\n0.630785 0.745107 0.044459 O\n0.299295 0.485186 0.767093 O\n0.798656 0.515003 0.229051 O\n0.363627 0.749552 0.390608 O\n0.867196 0.249979 0.610269 O\n","nsites":28,"nelements":4,"elements":["W","Se","Cl","O"],"chemical_system":"Cl-O-Se-W","density":4.992711891025782,"density_atomic":0.04822328828500934,"volume":580.632325081491,"volume_molar":12.488034255167204,"formula_full":"W6 Se4 Cl2 O16","formula_reduced":"W3Se2ClO8","formula_anonymous":"AB2C3D8","energy":-207.64985782,"energy_per_atom":-7.416066350714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-168.80185782,"band_gap":0.7392000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0002815,"is_theoretical":true,"updated_at":"2021-11-28T01:35:48.635000Z","spacegroup":6},{"id":"mp-998174","created_at":"2022-09-04T14:42:37.983362Z","structure_string":"Rb1 Pd1 Br3\n1.0\n-5.296201 -0.000406 0.001915\n-0.000899 -0.000220 -5.292232\n-0.001511 -5.289075 0.004186\nRb Pd Br\n1 1 3\ndirect\n0.000698 0.001017 0.993667 Rb\n0.499401 0.495891 0.484919 Pd\n0.999374 0.496024 0.487299 Br\n0.501959 0.501046 0.985331 Br\n0.498568 0.996020 0.488781 Br\n","nsites":5,"nelements":3,"elements":["Rb","Pd","Br"],"chemical_system":"Br-Pd-Rb","density":4.834451881087653,"density_atomic":0.03372771458121357,"volume":148.24603629636422,"volume_molar":17.85516995377549,"formula_full":"Rb1 Pd1 Br3","formula_reduced":"RbPdBr3","formula_anonymous":"ABC3","energy":-17.17670274,"energy_per_atom":-3.435340548,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-15.57470274,"band_gap":0.3800000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.38e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:36:05.980000Z","spacegroup":6},{"id":"mp-1100575","created_at":"2022-09-04T14:42:38.013999Z","structure_string":"Li9 Mn2 Co5 O16\n1.0\n2.869090 0.000000 0.000000\n0.000000 5.942632 0.000000\n0.000000 0.135009 16.880972\nLi Mn Co O\n9 2 5 16\ndirect\n0.500000 0.748490 0.870677 Li\n0.500000 0.244265 0.616042 Li\n0.500000 0.757225 0.378142 Li\n0.000000 0.002235 0.746025 Li\n0.000000 0.510369 0.498840 Li\n0.000000 0.003915 0.257521 Li\n0.500000 0.252377 0.129652 Li\n0.000000 0.499808 0.999743 Li\n0.000000 0.990389 0.499089 Li\n0.000000 0.000451 0.999380 Mn\n0.500000 0.755321 0.620529 Mn\n0.000000 0.496129 0.749396 Co\n0.000000 0.492619 0.253750 Co\n0.500000 0.241585 0.386114 Co\n0.500000 0.744345 0.129045 Co\n0.500000 0.254160 0.871630 Co\n0.500000 0.778070 0.998850 O\n0.500000 0.262720 0.747201 O\n0.500000 0.749684 0.512730 O\n0.000000 0.015911 0.883691 O\n0.000000 0.528795 0.627976 O\n0.000000 0.015188 0.375671 O\n0.500000 0.262492 0.250100 O\n0.000000 0.513767 0.124386 O\n0.500000 0.737664 0.744121 O\n0.500000 0.253852 0.496453 O\n0.500000 0.736044 0.247393 O\n0.000000 0.971623 0.626179 O\n0.000000 0.484200 0.372650 O\n0.000000 0.985057 0.114816 O\n0.500000 0.221437 0.000821 O\n0.000000 0.489815 0.871390 O\n","nsites":32,"nelements":4,"elements":["Li","Mn","Co","O"],"chemical_system":"Co-Li-Mn-O","density":4.171265334672696,"density_atomic":0.11118072963302071,"volume":287.81966178513,"volume_molar":5.416532864892643,"formula_full":"Li9 Mn2 Co5 O16","formula_reduced":"Li9Mn2Co5O16","formula_anonymous":"A2B5C9D16","energy":-207.74705679,"energy_per_atom":-6.4920955246875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-185.22905679,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":9.082016,"is_theoretical":true,"updated_at":"2021-11-28T01:35:49.680000Z","spacegroup":6},{"id":"mp-1227793","created_at":"2022-09-04T14:42:38.071013Z","structure_string":"Ba1 Sn3 S4\n1.0\n0.000000 4.205071 0.000000\n-0.020103 0.000000 4.448962\n11.745889 0.000000 -0.048710\nBa Sn S\n1 3 4\ndirect\n0.250000 0.418115 0.612648 Ba\n0.250000 0.149518 0.105854 Sn\n0.750000 0.632802 0.358628 Sn\n0.750000 0.870092 0.879987 Sn\n0.250000 0.481912 0.882256 S\n0.250000 0.008870 0.351014 S\n0.750000 0.517470 0.147636 S\n0.750000 0.921220 0.661978 S\n","nsites":8,"nelements":3,"elements":["Ba","Sn","S"],"chemical_system":"Ba-S-Sn","density":4.698206015354312,"density_atomic":0.03640660680498676,"volume":219.74033567182667,"volume_molar":16.54134040081737,"formula_full":"Ba1 Sn3 S4","formula_reduced":"BaSn3S4","formula_anonymous":"AB3C4","energy":-39.0885906,"energy_per_atom":-4.886073825,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-37.0765906,"band_gap":1.2542,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0021177,"is_theoretical":true,"updated_at":"2021-11-28T01:35:52.184000Z","spacegroup":6},{"id":"mp-1218454","created_at":"2022-09-04T14:42:38.362711Z","structure_string":"Sr1 Ca3 Hf4 O12\n1.0\n8.085160 0.000000 0.000000\n0.000000 5.646769 0.000000\n0.000000 0.002588 5.791701\nSr Ca Hf O\n1 3 4 12\ndirect\n0.500000 0.488650 0.541333 Sr\n0.500000 0.012377 0.045383 Ca\n0.000000 0.511701 0.454798 Ca\n0.000000 0.989523 0.956325 Ca\n0.247578 0.000344 0.500002 Hf\n0.751991 0.499349 0.000162 Hf\n0.752422 0.000344 0.500002 Hf\n0.248009 0.499349 0.000162 Hf\n0.500000 0.599294 0.979397 O\n0.500000 0.920734 0.466334 O\n0.000000 0.401853 0.031021 O\n0.000000 0.101315 0.534040 O\n0.300294 0.201477 0.796553 O\n0.705426 0.289813 0.288027 O\n0.803908 0.793552 0.206848 O\n0.196230 0.702741 0.704094 O\n0.196092 0.793552 0.206848 O\n0.803770 0.702741 0.704094 O\n0.699706 0.201477 0.796553 O\n0.294574 0.289813 0.288027 O\n","nsites":20,"nelements":4,"elements":["Sr","Ca","Hf","O"],"chemical_system":"Ca-Hf-O-Sr","density":6.994621022878483,"density_atomic":0.07563716144880075,"volume":264.4202878176241,"volume_molar":7.961880965187228,"formula_full":"Sr1 Ca3 Hf4 O12","formula_reduced":"SrCa3Hf4O12","formula_anonymous":"AB3C4D12","energy":-183.1396893,"energy_per_atom":-9.156984464999999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-174.89568929999996,"band_gap":4.44,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":1.87e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:47.870000Z","spacegroup":6},{"id":"mp-722602","created_at":"2022-09-04T14:42:38.465067Z","structure_string":"Na6 V4 P4 O20 F2\n1.0\n10.634295 0.000000 0.000000\n0.000000 6.479866 0.000000\n0.000000 0.008281 6.482148\nNa V P O F\n6 4 4 20 2\ndirect\n0.000000 0.184163 0.247840 Na\n0.500000 0.684157 0.750412 Na\n0.000000 0.240637 0.767050 Na\n0.000000 0.759123 0.774273 Na\n0.500000 0.250609 0.314303 Na\n0.500000 0.735985 0.263200 Na\n0.198884 0.503004 0.493991 V\n0.698304 0.004879 0.994279 V\n0.301696 0.004879 0.994279 V\n0.801116 0.503004 0.493991 V\n0.250410 0.997394 0.502115 P\n0.750677 0.498084 0.001931 P\n0.249323 0.498084 0.001931 P\n0.749590 0.997394 0.502115 P\n0.339453 0.996018 0.691136 O\n0.162522 0.188946 0.501562 O\n0.161237 0.807859 0.501848 O\n0.356498 0.510255 0.494067 O\n0.337388 0.999470 0.309889 O\n0.839068 0.495095 0.191966 O\n0.160932 0.495095 0.191966 O\n0.663143 0.690006 0.001444 O\n0.661256 0.308930 0.001889 O\n0.855861 0.012018 0.992609 O\n0.144139 0.012018 0.992609 O\n0.336857 0.690006 0.001444 O\n0.338744 0.308930 0.001889 O\n0.837917 0.500940 0.809628 O\n0.162083 0.500940 0.809628 O\n0.660547 0.996018 0.691136 O\n0.643502 0.510255 0.494067 O\n0.837478 0.188946 0.501562 O\n0.838763 0.807859 0.501848 O\n0.662612 0.999470 0.309889 O\n0.000000 0.492068 0.506969 F\n0.500000 0.992153 0.007967 F\n","nsites":36,"nelements":5,"elements":["Na","V","P","O","F"],"chemical_system":"F-Na-O-P-V","density":3.0617066322105826,"density_atomic":0.08059513545038371,"volume":446.677082913552,"volume_molar":7.472089632143337,"formula_full":"Na6 V4 P4 O20 F2","formula_reduced":"Na3V2P2O10F","formula_anonymous":"AB2C2D3E10","energy":-260.58892487,"energy_per_atom":-7.23858124638889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-239.12492487,"band_gap":2.0287,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.008252,"is_theoretical":true,"updated_at":"2021-11-28T01:35:51.399000Z","spacegroup":6},{"id":"mp-776594","created_at":"2022-09-04T14:42:39.117516Z","structure_string":"Mn8 O13 F3\n1.0\n5.973578 0.000000 0.000000\n0.000000 4.526684 0.000000\n0.000000 0.672412 9.325675\nMn O F\n8 13 3\ndirect\n0.000000 0.003485 0.000718 Mn\n0.750691 0.539199 0.264363 Mn\n0.500000 0.970050 0.986674 Mn\n0.000000 0.010079 0.504939 Mn\n0.742668 0.472839 0.739702 Mn\n0.249309 0.539199 0.264363 Mn\n0.500000 0.003278 0.500904 Mn\n0.257332 0.472839 0.739702 Mn\n0.751032 0.783529 0.089885 O\n0.748068 0.205929 0.907664 O\n0.000000 0.740822 0.340026 O\n0.251932 0.205929 0.907664 O\n0.751356 0.223753 0.415649 O\n0.500000 0.737005 0.343470 O\n0.248968 0.783529 0.089885 O\n0.750368 0.779251 0.583385 O\n0.000000 0.268403 0.661406 O\n0.249632 0.779251 0.583385 O\n0.500000 0.272105 0.661162 O\n0.248644 0.223753 0.415649 O\n0.500000 0.675422 0.823456 O\n0.000000 0.308270 0.171930 F\n0.000000 0.685136 0.828139 F\n0.500000 0.316947 0.175880 F\n","nsites":24,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":4.63906040950199,"density_atomic":0.09517354551016864,"volume":252.1709144211273,"volume_molar":6.327536425924761,"formula_full":"Mn8 O13 F3","formula_reduced":"Mn8O13F3","formula_anonymous":"A3B8C13","energy":-190.74920417,"energy_per_atom":-7.947883507083334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.08820417,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":26.9995689,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.189000Z","spacegroup":6}]}