{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=99","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=is_gap_direct&page=97","results":[{"id":"mp-1222419","created_at":"2022-09-04T14:46:20.948741Z","structure_string":"Li4 Mg1\n1.0\n12.402840 -1.553911 0.000000\n12.402840 1.553911 0.000000\n12.208155 0.000000 2.684403\nLi Mg\n4 1\ndirect\n0.599489 0.599489 0.599489 Li\n0.199970 0.199970 0.199970 Li\n0.800030 0.800030 0.800030 Li\n0.400511 0.400511 0.400511 Li\n0.000000 0.000000 0.000000 Mg\n","nsites":5,"nelements":2,"elements":["Li","Mg"],"chemical_system":"Li-Mg","density":0.8356094466106552,"density_atomic":0.04832201223006085,"volume":103.47251219992715,"volume_molar":12.462520665175573,"formula_full":"Li4 Mg1","formula_reduced":"Li4Mg","formula_anonymous":"AB4","energy":-9.29269479,"energy_per_atom":-1.858538958,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-9.29269479,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0016415,"is_theoretical":true,"updated_at":"2021-11-28T01:37:26.817000Z","spacegroup":166},{"id":"mp-554825","created_at":"2022-09-04T14:46:22.800748Z","structure_string":"K8 Sn4 P8 O28\n1.0\n6.882098 0.000000 0.000000\n0.000000 10.020946 0.000000\n0.000000 6.203803 11.843737\nK Sn P O\n8 4 8 28\ndirect\n0.128977 0.515318 0.853132 K\n0.871023 0.484682 0.146868 K\n0.146815 0.021073 0.159865 K\n0.628977 0.484682 0.646868 K\n0.853185 0.978927 0.840135 K\n0.371023 0.515318 0.353132 K\n0.353185 0.021073 0.659865 K\n0.646815 0.978927 0.340135 K\n0.152709 0.748025 0.505044 Sn\n0.347291 0.748025 0.005044 Sn\n0.847291 0.251975 0.494956 Sn\n0.652709 0.251975 0.994956 Sn\n0.358990 0.151410 0.855443 P\n0.141010 0.151410 0.355443 P\n0.632587 0.637740 0.850636 P\n0.867413 0.637740 0.350636 P\n0.367413 0.362260 0.149364 P\n0.858990 0.848590 0.644557 P\n0.641010 0.848590 0.144557 P\n0.132587 0.362260 0.649364 P\n0.120610 0.167735 0.465532 O\n0.475635 0.503990 0.136223 O\n0.451660 0.819889 0.208834 O\n0.524365 0.496010 0.863777 O\n0.190419 0.389841 0.076045 O\n0.379390 0.167735 0.965532 O\n0.975635 0.496010 0.363777 O\n0.690419 0.610159 0.423955 O\n0.799239 0.714298 0.216986 O\n0.879390 0.832265 0.534468 O\n0.700761 0.714298 0.716986 O\n0.012172 0.754522 0.356082 O\n0.024365 0.503990 0.636223 O\n0.548340 0.180111 0.791166 O\n0.200761 0.285702 0.783014 O\n0.809581 0.610159 0.923955 O\n0.048340 0.819889 0.708834 O\n0.620610 0.832265 0.034468 O\n0.951660 0.180111 0.291166 O\n0.745636 0.995674 0.121580 O\n0.299239 0.285702 0.283014 O\n0.309581 0.389841 0.576045 O\n0.487828 0.754522 0.856082 O\n0.754364 0.995674 0.621580 O\n0.512172 0.245478 0.143918 O\n0.245636 0.004326 0.378420 O\n0.987828 0.245478 0.643918 O\n0.254364 0.004326 0.878420 O\n","nsites":48,"nelements":4,"elements":["K","Sn","P","O"],"chemical_system":"K-O-P-Sn","density":3.0157056782015172,"density_atomic":0.058765563908715346,"volume":816.804890608414,"volume_molar":10.247737551458897,"formula_full":"K8 Sn4 P8 O28","formula_reduced":"K2SnP2O7","formula_anonymous":"AB2C2D7","energy":-329.16037656,"energy_per_atom":-6.857507845,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-309.92437656,"band_gap":4.0965,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0042778,"is_theoretical":false,"updated_at":"2021-11-28T01:37:29.331000Z","spacegroup":14},{"id":"mp-754619","created_at":"2022-09-04T14:46:22.811531Z","structure_string":"Li4 Cr2 P4 O14\n1.0\n-1.859990 -0.001351 4.946670\n-5.427836 0.000685 -4.676780\n-0.000405 -8.591330 0.000864\nLi Cr P O\n4 2 4 14\ndirect\n0.244195 0.904314 0.829185 Li\n0.755872 0.095720 0.329204 Li\n0.425657 0.638883 0.651846 Li\n0.574397 0.361068 0.151760 Li\n0.463059 0.271073 0.509772 Cr\n0.537055 0.728874 0.009892 Cr\n0.166828 0.926510 0.214662 P\n0.833033 0.073440 0.714645 P\n0.159544 0.521784 0.310905 P\n0.840544 0.478279 0.810983 P\n0.881640 0.928243 0.197994 O\n0.118289 0.071871 0.697883 O\n0.637658 0.887227 0.797344 O\n0.362263 0.112797 0.297307 O\n0.293862 0.896993 0.059511 O\n0.706124 0.102999 0.559487 O\n0.161944 0.747487 0.332383 O\n0.837924 0.252485 0.832243 O\n0.130137 0.615685 0.789987 O\n0.869896 0.384325 0.290002 O\n0.340358 0.520592 0.171568 O\n0.659827 0.479307 0.671521 O\n0.284475 0.481703 0.463020 O\n0.715416 0.518346 0.963005 O\n","nsites":24,"nelements":4,"elements":["Li","Cr","P","O"],"chemical_system":"Cr-Li-O-P","density":2.6078684255526072,"density_atomic":0.07858322489652805,"volume":305.40869290616706,"volume_molar":7.663392241702297,"formula_full":"Li4 Cr2 P4 O14","formula_reduced":"Li2CrP2O7","formula_anonymous":"AB2C2D7","energy":-181.2313896,"energy_per_atom":-7.5513079,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-167.6153896,"band_gap":1.9725,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.315000Z","spacegroup":4},{"id":"mp-1215499","created_at":"2022-09-04T14:46:22.816052Z","structure_string":"Yb1 Tm1 B12\n1.0\n0.000000 4.094782 4.094782\n4.094782 0.000000 4.094782\n4.094782 4.094782 0.000000\nYb Tm B\n1 1 12\ndirect\n0.500000 0.500000 0.500000 Yb\n0.000000 0.000000 0.000000 Tm\n0.400113 0.099887 0.099887 B\n0.900113 0.599887 0.599887 B\n0.400113 0.400113 0.099887 B\n0.900113 0.900113 0.599887 B\n0.099887 0.400113 0.099887 B\n0.599887 0.900113 0.599887 B\n0.099887 0.099887 0.400113 B\n0.599887 0.599887 0.900113 B\n0.400113 0.099887 0.400113 B\n0.900113 0.599887 0.900113 B\n0.099887 0.400113 0.400113 B\n0.599887 0.900113 0.900113 B\n","nsites":14,"nelements":3,"elements":["Yb","Tm","B"],"chemical_system":"B-Tm-Yb","density":5.704247214108093,"density_atomic":0.10195433197942265,"volume":137.316382032944,"volume_molar":5.906704151830884,"formula_full":"Yb1 Tm1 B12","formula_reduced":"YbTmB12","formula_anonymous":"ABC12","energy":-91.99481668,"energy_per_atom":-6.5710583342857145,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.99481668,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015345,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.310000Z","spacegroup":225},{"id":"mp-540660","created_at":"2022-09-04T14:46:22.822273Z","structure_string":"Nb16 As12\n1.0\n1.771181 -7.397323 0.000000\n1.771181 7.397323 0.000000\n0.000000 0.000000 18.993050\nNb As\n16 12\ndirect\n0.737736 0.262264 0.161873 Nb\n0.262264 0.737736 0.838127 Nb\n0.262264 0.737736 0.661873 Nb\n0.737736 0.262264 0.338127 Nb\n0.533867 0.466133 0.119651 Nb\n0.466133 0.533867 0.880349 Nb\n0.466133 0.533867 0.619651 Nb\n0.533867 0.466133 0.380349 Nb\n0.668353 0.331647 0.971259 Nb\n0.331647 0.668353 0.028741 Nb\n0.331647 0.668353 0.471259 Nb\n0.668353 0.331647 0.528741 Nb\n0.000000 0.000000 0.000000 Nb\n0.000000 0.000000 0.500000 Nb\n0.053328 0.946672 0.750000 Nb\n0.946672 0.053328 0.250000 Nb\n0.901854 0.098146 0.118112 As\n0.098146 0.901854 0.881888 As\n0.098146 0.901854 0.618112 As\n0.901854 0.098146 0.381888 As\n0.842062 0.157938 0.922597 As\n0.157938 0.842062 0.077403 As\n0.157938 0.842062 0.422597 As\n0.842062 0.157938 0.577403 As\n0.691841 0.308159 0.750000 As\n0.308159 0.691841 0.250000 As\n0.412872 0.587128 0.750000 As\n0.587128 0.412872 0.250000 As\n","nsites":28,"nelements":2,"elements":["Nb","As"],"chemical_system":"As-Nb","density":7.959347026667823,"density_atomic":0.05625949079487381,"volume":497.6938042701104,"volume_molar":10.704221945337478,"formula_full":"Nb16 As12","formula_reduced":"Nb4As3","formula_anonymous":"A3B4","energy":-233.99125737,"energy_per_atom":-8.356830620357142,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-233.99125737,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001233,"is_theoretical":false,"updated_at":"2021-11-28T01:37:35.339000Z","spacegroup":63},{"id":"mp-862423","created_at":"2022-09-04T14:46:22.828640Z","structure_string":"Sc2 Tc1 Pd1\n1.0\n0.000000 3.263788 3.263788\n3.263788 0.000000 3.263788\n3.263788 3.263788 0.000000\nSc Tc Pd\n2 1 1\ndirect\n0.250000 0.250000 0.250000 Sc\n0.750000 0.750000 0.750000 Sc\n0.000000 0.000000 0.000000 Tc\n0.500000 0.500000 0.500000 Pd\n","nsites":4,"nelements":3,"elements":["Sc","Tc","Pd"],"chemical_system":"Pd-Sc-Tc","density":7.0289507390275165,"density_atomic":0.057525999309076196,"volume":69.53377686685224,"volume_molar":10.468554796665398,"formula_full":"Sc2 Tc1 Pd1","formula_reduced":"Sc2TcPd","formula_anonymous":"ABC2","energy":-30.40188456,"energy_per_atom":-7.60047114,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-30.40188456,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0003379,"is_theoretical":true,"updated_at":"2021-11-28T01:37:29.985000Z","spacegroup":225},{"id":"mp-505025","created_at":"2022-09-04T14:46:22.829317Z","structure_string":"Ba4 Pu4 O12\n1.0\n6.202196 0.000000 0.000000\n0.000000 6.239043 0.000000\n0.000000 0.000000 8.761873\nBa Pu O\n4 4 12\ndirect\n0.985051 0.004604 0.250000 Ba\n0.485051 0.495396 0.250000 Ba\n0.514949 0.504604 0.750000 Ba\n0.014949 0.995396 0.750000 Ba\n0.500000 0.000000 0.000000 Pu\n0.000000 0.500000 0.500000 Pu\n0.000000 0.500000 0.000000 Pu\n0.500000 0.000000 0.500000 Pu\n0.510728 0.931608 0.250000 O\n0.010728 0.568392 0.250000 O\n0.989272 0.431608 0.750000 O\n0.489272 0.068392 0.750000 O\n0.728379 0.271298 0.036419 O\n0.228379 0.228702 0.463581 O\n0.771621 0.771298 0.963581 O\n0.271621 0.728702 0.536419 O\n0.271621 0.728702 0.963581 O\n0.771621 0.771298 0.536419 O\n0.228379 0.228702 0.036419 O\n0.728379 0.271298 0.463581 O\n","nsites":20,"nelements":3,"elements":["Ba","Pu","O"],"chemical_system":"Ba-O-Pu","density":8.41075631518545,"density_atomic":0.05898880201489399,"volume":339.0474008092287,"volume_molar":10.208955859926567,"formula_full":"Ba4 Pu4 O12","formula_reduced":"BaPuO3","formula_anonymous":"ABC3","energy":-192.88439964,"energy_per_atom":-9.644219982,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-184.64039964,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":15.9973912,"is_theoretical":false,"updated_at":"2021-11-28T01:37:32.404000Z","spacegroup":62},{"id":"mp-771337","created_at":"2022-09-04T14:46:22.835855Z","structure_string":"Na12 Fe4 P4 C4 O28\n1.0\n0.030153 5.300931 -0.000335\n-9.000044 0.054910 6.726957\n9.001826 -0.054987 6.728056\nNa Fe P C O\n12 4 4 4 28\ndirect\n0.002936 0.240756 0.243461 Na\n0.002102 0.740954 0.743378 Na\n0.997614 0.993401 0.990934 Na\n0.997515 0.493304 0.490760 Na\n0.442644 0.029621 0.194747 Na\n0.442211 0.529651 0.694780 Na\n0.557473 0.944961 0.779753 Na\n0.557675 0.444686 0.279391 Na\n0.492418 0.997239 0.492343 Na\n0.492531 0.497284 0.992382 Na\n0.507589 0.242357 0.747241 Na\n0.507133 0.742521 0.247265 Na\n0.029300 0.719856 0.018145 Fe\n0.970899 0.268247 0.970048 Fe\n0.030020 0.219924 0.518170 Fe\n0.969723 0.768128 0.470021 Fe\n0.985361 0.946743 0.290524 P\n0.985085 0.446868 0.790396 P\n0.014674 0.040532 0.696876 P\n0.014803 0.540468 0.196875 P\n0.499634 0.292077 0.445963 C\n0.498956 0.792166 0.945951 C\n0.500327 0.696018 0.542120 C\n0.501196 0.196066 0.042225 C\n0.323715 0.342129 0.394545 O\n0.322860 0.842165 0.894588 O\n0.676490 0.644605 0.592033 O\n0.677362 0.144659 0.092156 O\n0.737230 0.310064 0.424150 O\n0.736484 0.810390 0.924174 O\n0.262823 0.674230 0.560304 O\n0.263697 0.174200 0.060443 O\n0.069828 0.900830 0.151673 O\n0.069793 0.400910 0.651631 O\n0.929812 0.901742 0.650948 O\n0.930585 0.401573 0.151007 O\n0.082799 0.083269 0.338772 O\n0.081959 0.583496 0.838580 O\n0.918020 0.088726 0.833528 O\n0.917486 0.588684 0.333376 O\n0.438411 0.225565 0.518327 O\n0.438032 0.725513 0.018212 O\n0.561304 0.768384 0.475561 O\n0.562027 0.268427 0.975677 O\n0.697558 0.937752 0.303244 O\n0.697352 0.437713 0.803095 O\n0.302428 0.053193 0.687647 O\n0.302521 0.553324 0.187816 O\n0.123479 0.866805 0.364903 O\n0.123523 0.367124 0.864932 O\n0.876265 0.115107 0.617193 O\n0.876334 0.614788 0.116933 O\n","nsites":52,"nelements":5,"elements":["Na","Fe","P","C","O"],"chemical_system":"C-Fe-Na-O-P","density":2.894738883843848,"density_atomic":0.08099614852900759,"volume":642.0058353932343,"volume_molar":7.435095210537399,"formula_full":"Na12 Fe4 P4 C4 O28","formula_reduced":"Na3FePCO7","formula_anonymous":"ABCD3E7","energy":-364.67154063,"energy_per_atom":-7.012914242884615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-336.41154063,"band_gap":3.5016,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":16.0001161,"is_theoretical":true,"updated_at":"2021-11-28T01:37:29.762000Z","spacegroup":4},{"id":"mp-1211514","created_at":"2022-09-04T14:46:22.844208Z","structure_string":"Li4 Eu4 F8\n1.0\n-3.262555 3.262555 6.528313\n3.262555 -3.262555 6.528313\n3.262555 3.262555 -6.528313\nLi Eu F\n4 4 8\ndirect\n0.375000 0.125000 0.250000 Li\n0.875000 0.125000 0.750000 Li\n0.875000 0.125000 0.250000 Li\n0.875000 0.625000 0.750000 Li\n0.875000 0.625000 0.250000 Eu\n0.375000 0.625000 0.750000 Eu\n0.375000 0.625000 0.250000 Eu\n0.375000 0.125000 0.750000 Eu\n0.183471 0.410647 0.227176 F\n0.183471 0.956294 0.772824 F\n0.160647 0.433471 0.727176 F\n0.566529 0.839353 0.272824 F\n0.706294 0.433471 0.272824 F\n0.566529 0.293706 0.727176 F\n0.589353 0.816529 0.772824 F\n0.043706 0.816529 0.227176 F\n","nsites":16,"nelements":3,"elements":["Li","Eu","F"],"chemical_system":"Eu-F-Li","density":4.70524396071007,"density_atomic":0.05756298932832572,"volume":277.95637764292906,"volume_molar":10.461827695658974,"formula_full":"Li4 Eu4 F8","formula_reduced":"LiEuF2","formula_anonymous":"ABC2","energy":-107.77037194,"energy_per_atom":-6.73564824625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-104.07437194,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":29.9473531,"is_theoretical":true,"updated_at":"2021-11-28T01:37:29.008000Z","spacegroup":141},{"id":"mp-769484","created_at":"2022-09-04T14:46:22.850638Z","structure_string":"Na4 Mn4 P4 C4 O28\n1.0\n8.133855 0.000000 0.000000\n-1.473953 8.024055 0.000000\n-0.403488 -0.116794 9.104706\nNa Mn P C O\n4 4 4 4 28\ndirect\n0.396200 0.850116 0.755234 Na\n0.102472 0.143306 0.754593 Na\n0.894974 0.866178 0.238916 Na\n0.394350 0.365353 0.237765 Na\n0.522890 0.272513 0.660009 Mn\n0.011057 0.760945 0.656032 Mn\n0.476698 0.738095 0.342886 Mn\n0.975322 0.240190 0.342158 Mn\n0.732864 0.985880 0.566102 P\n0.234905 0.483654 0.566461 P\n0.760680 0.516240 0.433398 P\n0.264852 0.020886 0.434440 P\n0.993784 0.736110 0.920587 C\n0.492028 0.234557 0.922203 C\n0.512328 0.759106 0.080522 C\n0.007530 0.263442 0.079092 C\n0.534445 0.768429 0.948177 O\n0.026338 0.275119 0.946539 O\n0.605012 0.345393 0.861384 O\n0.106453 0.847055 0.853676 O\n0.898319 0.640343 0.821497 O\n0.397653 0.139928 0.817357 O\n0.867823 0.924601 0.668375 O\n0.358621 0.415482 0.674512 O\n0.667749 0.109860 0.667510 O\n0.177130 0.619551 0.661218 O\n0.586788 0.838936 0.524850 O\n0.688285 0.439328 0.574215 O\n0.191531 0.944481 0.578080 O\n0.086845 0.338931 0.524682 O\n0.902718 0.667881 0.473437 O\n0.809415 0.061247 0.424866 O\n0.315368 0.555141 0.425502 O\n0.406452 0.171467 0.474975 O\n0.824413 0.391601 0.331251 O\n0.627811 0.578949 0.329820 O\n0.325092 0.891165 0.335497 O\n0.128682 0.080560 0.332609 O\n0.604509 0.855992 0.182965 O\n0.100931 0.359631 0.181460 O\n0.893360 0.153631 0.142761 O\n0.394786 0.652375 0.143223 O\n0.981166 0.726565 0.054460 O\n0.471473 0.217691 0.054708 O\n","nsites":44,"nelements":5,"elements":["Na","Mn","P","C","O"],"chemical_system":"C-Mn-Na-O-P","density":2.603378941850018,"density_atomic":0.0740451175622259,"volume":594.2322930748724,"volume_molar":8.133069347805579,"formula_full":"Na4 Mn4 P4 C4 O28","formula_reduced":"NaMnPCO7","formula_anonymous":"ABCDE7","energy":-334.65215417,"energy_per_atom":-7.605730776590909,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-308.74415417,"band_gap":0.9045,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":12.0023413,"is_theoretical":true,"updated_at":"2021-11-28T01:37:35.711000Z","spacegroup":1},{"id":"mp-1522517","created_at":"2022-09-04T14:46:23.145672Z","structure_string":"Na1 Sr1 Ce1 Fe1 O6\n1.0\n0.000000 -4.089098 -4.089098\n4.089098 0.000000 -4.089098\n4.089098 -4.089098 0.000000\nNa Sr Ce Fe O\n1 1 1 1 6\ndirect\n0.250000 0.250000 0.250000 Na\n0.750000 0.750000 0.750000 Sr\n0.000000 0.000000 0.000000 Ce\n0.500000 0.500000 0.500000 Fe\n0.733424 0.266576 0.266576 O\n0.266576 0.733424 0.733424 O\n0.733424 0.266576 0.733424 O\n0.266576 0.733424 0.266576 O\n0.733424 0.733424 0.266576 O\n0.266576 0.266576 0.733424 O\n","nsites":10,"nelements":5,"elements":["Na","Sr","Ce","Fe","O"],"chemical_system":"Ce-Fe-Na-O-Sr","density":4.888491883496781,"density_atomic":0.07312863165012015,"volume":136.74534548717443,"volume_molar":8.234997187985952,"formula_full":"Na1 Sr1 Ce1 Fe1 O6","formula_reduced":"NaSrCeFeO6","formula_anonymous":"ABCDE6","energy":-71.48762833,"energy_per_atom":-7.148762833000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-65.10962833,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0000004,"is_theoretical":true,"updated_at":"2021-11-28T01:37:33.116000Z","spacegroup":216},{"id":"mp-1042447","created_at":"2022-09-04T14:46:23.779494Z","structure_string":"Ti8 Zn8 Bi8 O40\n1.0\n5.187744 0.000000 0.000000\n0.000000 10.786347 0.000000\n0.000000 0.000000 15.666624\nTi Zn Bi O\n8 8 8 40\ndirect\n0.892359 0.347364 0.390321 Ti\n0.607641 0.847364 0.609679 Ti\n0.107641 0.652636 0.609679 Ti\n0.392359 0.152636 0.390321 Ti\n0.107641 0.152636 0.890321 Ti\n0.892359 0.847364 0.109679 Ti\n0.607641 0.347364 0.890321 Ti\n0.392359 0.652636 0.109679 Ti\n0.464257 0.366798 0.525270 Zn\n0.964257 0.133202 0.525270 Zn\n0.964257 0.633202 0.974730 Zn\n0.035743 0.366798 0.025270 Zn\n0.535743 0.133202 0.025270 Zn\n0.035743 0.866798 0.474730 Zn\n0.535743 0.633202 0.474730 Zn\n0.464257 0.866798 0.974730 Zn\n0.176157 0.860132 0.782992 Bi\n0.823843 0.139868 0.217008 Bi\n0.323843 0.360132 0.217008 Bi\n0.823843 0.639868 0.282992 Bi\n0.676157 0.139868 0.717008 Bi\n0.676157 0.639868 0.782992 Bi\n0.323843 0.860132 0.282992 Bi\n0.176157 0.360132 0.717008 Bi\n0.629806 0.285480 0.304541 O\n0.297116 0.036958 0.944628 O\n0.202884 0.536958 0.055372 O\n0.509793 0.803013 0.858267 O\n0.990207 0.303013 0.141733 O\n0.629806 0.785480 0.195459 O\n0.990207 0.803013 0.358267 O\n0.870194 0.785480 0.695459 O\n0.297116 0.536958 0.555372 O\n0.370194 0.714520 0.695459 O\n0.870194 0.285480 0.804541 O\n0.678091 0.207333 0.457094 O\n0.797116 0.963042 0.555372 O\n0.490207 0.696987 0.358267 O\n0.056672 0.963174 0.188343 O\n0.797116 0.463042 0.944628 O\n0.370194 0.214520 0.804541 O\n0.009793 0.196987 0.641733 O\n0.178091 0.792667 0.042906 O\n0.202884 0.036958 0.444628 O\n0.321909 0.792667 0.542906 O\n0.943328 0.036826 0.811657 O\n0.490207 0.196987 0.141733 O\n0.556672 0.036826 0.311657 O\n0.321909 0.292667 0.957094 O\n0.178091 0.292667 0.457094 O\n0.702884 0.463042 0.444628 O\n0.702884 0.963042 0.055372 O\n0.556672 0.536826 0.188343 O\n0.821909 0.707333 0.542906 O\n0.821909 0.207333 0.957094 O\n0.678091 0.707333 0.042906 O\n0.943328 0.536826 0.688343 O\n0.009793 0.696987 0.858267 O\n0.509793 0.303013 0.641733 O\n0.056672 0.463174 0.311657 O\n0.443328 0.463174 0.811657 O\n0.129806 0.214520 0.304541 O\n0.443328 0.963174 0.688343 O\n0.129806 0.714520 0.195459 O\n","nsites":64,"nelements":4,"elements":["Ti","Zn","Bi","O"],"chemical_system":"Bi-O-Ti-Zn","density":6.095515827329808,"density_atomic":0.07300483591621297,"volume":876.6542544312031,"volume_molar":8.248961434433685,"formula_full":"Ti8 Zn8 Bi8 O40","formula_reduced":"TiZnBiO5","formula_anonymous":"ABCD5","energy":-445.18493326,"energy_per_atom":-6.9560145821875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-417.70493326,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015439,"is_theoretical":true,"updated_at":"2021-11-28T01:37:31.165000Z","spacegroup":61}]}