{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_magnetic&page=12148","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_magnetic&page=12146","results":[{"id":"mp-556020","created_at":"2022-09-04T14:43:22.740710Z","structure_string":"Li12 Al4 F24\n1.0\n4.947448 0.000000 0.000000\n0.000000 8.350116 0.000000\n0.000000 0.000000 9.671277\nLi Al F\n12 4 24\ndirect\n0.992152 0.148749 0.125265 Li\n0.004818 0.455529 0.894359 Li\n0.992152 0.351251 0.625265 Li\n0.504818 0.544471 0.105641 Li\n0.997068 0.046701 0.854436 Li\n0.497068 0.953299 0.145564 Li\n0.492152 0.851251 0.874735 Li\n0.492152 0.648749 0.374735 Li\n0.504818 0.955529 0.605641 Li\n0.497068 0.546701 0.645564 Li\n0.004818 0.044471 0.394359 Li\n0.997068 0.453299 0.354436 Li\n0.000054 0.759829 0.127847 Al\n0.500054 0.240171 0.872153 Al\n0.500054 0.259829 0.372153 Al\n0.000054 0.740171 0.627847 Al\n0.301829 0.733572 0.735794 F\n0.361322 0.066961 0.776901 F\n0.691986 0.743247 0.524091 F\n0.648832 0.401999 0.970605 F\n0.148832 0.598001 0.029395 F\n0.825880 0.618758 0.244019 F\n0.691986 0.756753 0.024091 F\n0.648832 0.098001 0.470605 F\n0.191986 0.256753 0.475909 F\n0.325880 0.381242 0.755981 F\n0.168891 0.908674 0.013106 F\n0.148832 0.901999 0.529395 F\n0.168891 0.591326 0.513106 F\n0.361322 0.433039 0.276901 F\n0.301829 0.766428 0.235794 F\n0.861322 0.933039 0.223099 F\n0.668891 0.408674 0.486894 F\n0.325880 0.118758 0.255981 F\n0.861322 0.566961 0.723099 F\n0.191986 0.243247 0.975909 F\n0.801829 0.266428 0.264206 F\n0.668891 0.091326 0.986894 F\n0.801829 0.233572 0.764206 F\n0.825880 0.881242 0.744019 F\n","nsites":40,"nelements":3,"elements":["Li","Al","F"],"chemical_system":"Al-F-Li","density":2.689778405121595,"density_atomic":0.10011575388196868,"volume":399.5375198108975,"volume_molar":6.015177958006284,"formula_full":"Li12 Al4 F24","formula_reduced":"Li3AlF6","formula_anonymous":"AB3C6","energy":-222.84733139,"energy_per_atom":-5.57118328475,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-211.75933139,"band_gap":7.9508,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0063407,"is_theoretical":false,"updated_at":"2021-11-28T01:36:12.275000Z","spacegroup":33},{"id":"mp-555924","created_at":"2022-09-04T14:43:22.765654Z","structure_string":"Ca20 Nb20 O68\n1.0\n5.547595 0.000000 0.000000\n0.000000 7.846636 0.000000\n0.000000 3.963976 32.637781\nCa Nb O\n20 20 68\ndirect\n0.016727 0.363776 0.290155 Ca\n0.493055 0.255181 0.992453 Ca\n0.993055 0.744819 0.507547 Ca\n0.588719 0.136993 0.222751 Ca\n0.497153 0.300187 0.403057 Ca\n0.000842 0.208821 0.082471 Ca\n0.502847 0.699813 0.596943 Ca\n0.983273 0.636224 0.709845 Ca\n0.999158 0.791179 0.917529 Ca\n0.411281 0.863007 0.777249 Ca\n0.499158 0.208821 0.582471 Ca\n0.006945 0.255181 0.492453 Ca\n0.997153 0.699813 0.096943 Ca\n0.500842 0.791179 0.417529 Ca\n0.516727 0.636224 0.209845 Ca\n0.002847 0.300187 0.903057 Ca\n0.506945 0.744819 0.007547 Ca\n0.911281 0.136993 0.722751 Ca\n0.483273 0.363776 0.790155 Ca\n0.088719 0.863007 0.277249 Ca\n0.531430 0.595436 0.322040 Nb\n0.526782 0.085547 0.322996 Nb\n0.506432 0.950851 0.090960 Nb\n0.973218 0.085547 0.822996 Nb\n0.494169 0.542534 0.908247 Nb\n0.000000 0.500000 0.000000 Nb\n0.468570 0.404564 0.677960 Nb\n0.493568 0.049149 0.909040 Nb\n0.005831 0.542534 0.408247 Nb\n0.505831 0.457466 0.091753 Nb\n0.473218 0.914453 0.677004 Nb\n0.031430 0.404564 0.177960 Nb\n0.000000 0.000000 0.000000 Nb\n0.500000 0.500000 0.500000 Nb\n0.993568 0.950851 0.590960 Nb\n0.026782 0.914453 0.177004 Nb\n0.994169 0.457466 0.591753 Nb\n0.968570 0.595436 0.822040 Nb\n0.500000 0.000000 0.500000 Nb\n0.006432 0.049149 0.409040 Nb\n0.203878 0.923022 0.711049 O\n0.425121 0.835476 0.329953 O\n0.815191 0.032414 0.881942 O\n0.593667 0.336221 0.330404 O\n0.406333 0.663779 0.669596 O\n0.301781 0.137751 0.280222 O\n0.182029 0.414969 0.117232 O\n0.091702 0.710377 0.578667 O\n0.068068 0.794544 0.410395 O\n0.294724 0.126634 0.864708 O\n0.296541 0.441411 0.033675 O\n0.796948 0.974698 0.466234 O\n0.294543 0.068140 0.448641 O\n0.568068 0.205456 0.089605 O\n0.823973 0.637770 0.297039 O\n0.198219 0.137751 0.780222 O\n0.431932 0.794544 0.910395 O\n0.706152 0.516416 0.551593 O\n0.931932 0.205456 0.589605 O\n0.684809 0.032414 0.381942 O\n0.702421 0.490417 0.136487 O\n0.206152 0.483584 0.948407 O\n0.323973 0.362230 0.202961 O\n0.794543 0.931860 0.051359 O\n0.705457 0.931860 0.551359 O\n0.202421 0.509583 0.363513 O\n0.408298 0.710377 0.078667 O\n0.801781 0.862249 0.219778 O\n0.676027 0.637770 0.797039 O\n0.297579 0.509583 0.863513 O\n0.205276 0.126634 0.364708 O\n0.203052 0.025302 0.533766 O\n0.797579 0.490417 0.636487 O\n0.703878 0.076978 0.788951 O\n0.914007 0.247521 0.004891 O\n0.317971 0.414969 0.617232 O\n0.085993 0.752479 0.995109 O\n0.824203 0.408586 0.224573 O\n0.817971 0.585031 0.882768 O\n0.796541 0.558589 0.466325 O\n0.925121 0.164524 0.170047 O\n0.293848 0.483584 0.448407 O\n0.175797 0.591414 0.775427 O\n0.796122 0.076978 0.288951 O\n0.315191 0.967586 0.618058 O\n0.203459 0.441411 0.533675 O\n0.591702 0.289623 0.921333 O\n0.703052 0.974698 0.966234 O\n0.705276 0.873366 0.135292 O\n0.324203 0.591414 0.275427 O\n0.793848 0.516416 0.051593 O\n0.093667 0.663779 0.169596 O\n0.176027 0.362230 0.702961 O\n0.296122 0.923022 0.211049 O\n0.675797 0.408586 0.724573 O\n0.296948 0.025302 0.033766 O\n0.184809 0.967586 0.118058 O\n0.908298 0.289623 0.421333 O\n0.906333 0.336221 0.830404 O\n0.794724 0.873366 0.635292 O\n0.074879 0.835476 0.829953 O\n0.682029 0.585031 0.382768 O\n0.585993 0.247521 0.504891 O\n0.703459 0.558589 0.966325 O\n0.414007 0.752479 0.495109 O\n0.205457 0.068140 0.948641 O\n0.574879 0.164524 0.670047 O\n0.698219 0.862249 0.719778 O\n","nsites":108,"nelements":3,"elements":["Ca","Nb","O"],"chemical_system":"Ca-Nb-O","density":4.380249741713402,"density_atomic":0.07601772653463766,"volume":1420.7212570450858,"volume_molar":7.9220216580089335,"formula_full":"Ca20 Nb20 O68","formula_reduced":"Ca5Nb5O17","formula_anonymous":"A5B5C17","energy":-932.15682381,"energy_per_atom":-8.631081701944444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-885.4408238099999,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.5874453,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.879000Z","spacegroup":14},{"id":"mp-28843","created_at":"2022-09-04T14:43:22.732925Z","structure_string":"Tl4 Sn2 Te10\n1.0\n-4.274030 4.274030 7.667278\n4.274030 -4.274030 7.667278\n4.274030 4.274030 -7.667278\nTl Sn Te\n4 2 10\ndirect\n0.500000 0.500000 0.000000 Tl\n0.000000 0.000000 0.000000 Tl\n0.750000 0.750000 0.000000 Tl\n0.250000 0.250000 0.000000 Tl\n0.250000 0.750000 0.500000 Sn\n0.750000 0.250000 0.500000 Sn\n0.500000 0.000000 0.500000 Te\n0.000000 0.500000 0.500000 Te\n0.318701 0.818701 0.867422 Te\n0.818701 0.951279 0.500000 Te\n0.451279 0.318701 0.500000 Te\n0.181299 0.048721 0.500000 Te\n0.548721 0.681299 0.500000 Te\n0.048721 0.548721 0.867422 Te\n0.681299 0.181299 0.132578 Te\n0.951279 0.451279 0.132578 Te\n","nsites":16,"nelements":3,"elements":["Tl","Sn","Te"],"chemical_system":"Sn-Te-Tl","density":6.908858810685314,"density_atomic":0.028559042893382052,"volume":560.2428645711954,"volume_molar":21.08663368895847,"formula_full":"Tl4 Sn2 Te10","formula_reduced":"Tl2SnTe5","formula_anonymous":"AB2C5","energy":-56.28797347,"energy_per_atom":-3.517998341875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-52.06797347,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0031995,"is_theoretical":false,"updated_at":"2021-11-28T01:36:15.844000Z","spacegroup":140},{"id":"mp-571416","created_at":"2022-09-04T14:43:22.733697Z","structure_string":"Sr28 Al16 Ge6\n1.0\n13.827807 -6.002671 0.000000\n13.827807 6.002671 0.000000\n11.222039 0.000000 10.065095\nSr Al Ge\n28 16 6\ndirect\n0.693891 0.191249 0.204999 Sr\n0.926755 0.616459 0.586949 Sr\n0.793994 0.415663 0.146552 Sr\n0.191249 0.204999 0.693891 Sr\n0.413051 0.073245 0.383541 Sr\n0.146552 0.793994 0.415663 Sr\n0.383541 0.413051 0.073245 Sr\n0.795001 0.306109 0.808751 Sr\n0.415663 0.146552 0.793994 Sr\n0.507320 0.193588 0.945941 Sr\n0.806412 0.054059 0.492680 Sr\n0.909446 0.909446 0.909446 Sr\n0.090554 0.090554 0.090554 Sr\n0.853448 0.206006 0.584337 Sr\n0.808751 0.795001 0.306109 Sr\n0.206006 0.584337 0.853448 Sr\n0.584337 0.853448 0.206006 Sr\n0.054059 0.492680 0.806412 Sr\n0.492680 0.806412 0.054059 Sr\n0.193588 0.945941 0.507320 Sr\n0.073245 0.383541 0.413051 Sr\n0.500000 0.500000 0.500000 Sr\n0.616459 0.586949 0.926755 Sr\n0.586949 0.926755 0.616459 Sr\n0.000000 0.000000 0.000000 Sr\n0.945941 0.507320 0.193588 Sr\n0.306109 0.808751 0.795001 Sr\n0.204999 0.693891 0.191249 Sr\n0.528730 0.491971 0.732977 Al\n0.030979 0.182987 0.289380 Al\n0.508029 0.267023 0.471270 Al\n0.289380 0.030979 0.182987 Al\n0.267023 0.471270 0.508029 Al\n0.640449 0.640449 0.640449 Al\n0.732977 0.528730 0.491971 Al\n0.182987 0.289380 0.030979 Al\n0.359551 0.359551 0.359551 Al\n0.776553 0.776553 0.776553 Al\n0.471270 0.508029 0.267023 Al\n0.817013 0.710620 0.969021 Al\n0.969021 0.817013 0.710620 Al\n0.491971 0.732977 0.528730 Al\n0.710620 0.969021 0.817013 Al\n0.223447 0.223447 0.223447 Al\n0.670395 0.082327 0.095808 Ge\n0.082327 0.095808 0.670395 Ge\n0.329605 0.917673 0.904192 Ge\n0.904192 0.329605 0.917673 Ge\n0.917673 0.904192 0.329605 Ge\n0.095808 0.670395 0.082327 Ge\n","nsites":50,"nelements":3,"elements":["Sr","Al","Ge"],"chemical_system":"Al-Ge-Sr","density":3.3003483010560855,"density_atomic":0.029924319306735624,"volume":1670.8817830568184,"volume_molar":20.124570581775885,"formula_full":"Sr28 Al16 Ge6","formula_reduced":"Sr14Al8Ge3","formula_anonymous":"A3B8C14","energy":-150.8501114,"energy_per_atom":-3.017002228,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-150.8501114,"band_gap":0.0556,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0010946,"is_theoretical":false,"updated_at":"2021-11-28T01:36:17.036000Z","spacegroup":148},{"id":"mp-1246669","created_at":"2022-09-04T14:43:22.739378Z","structure_string":"Mg4 Co4 N8\n1.0\n5.623730 0.000000 0.000000\n0.000000 6.399499 0.000000\n0.000000 0.000000 5.038392\nMg Co N\n4 4 8\ndirect\n0.598948 0.878456 0.993003 Mg\n0.401052 0.121544 0.493003 Mg\n0.901052 0.378456 0.493003 Mg\n0.098948 0.621544 0.993003 Mg\n0.578563 0.369113 0.004264 Co\n0.421437 0.630887 0.504264 Co\n0.921437 0.869113 0.504264 Co\n0.078563 0.130887 0.004264 Co\n0.554865 0.399484 0.357343 N\n0.445135 0.600516 0.857343 N\n0.945135 0.899484 0.857343 N\n0.054865 0.100516 0.357343 N\n0.607826 0.852630 0.415389 N\n0.392174 0.147370 0.915389 N\n0.892174 0.352630 0.915389 N\n0.107826 0.647370 0.415389 N\n","nsites":16,"nelements":3,"elements":["Mg","Co","N"],"chemical_system":"Co-Mg-N","density":4.075237687773187,"density_atomic":0.08823839332715414,"volume":181.32696433714668,"volume_molar":6.824853142636234,"formula_full":"Mg4 Co4 N8","formula_reduced":"MgCoN2","formula_anonymous":"ABC2","energy":-105.99679155,"energy_per_atom":-6.624799471875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-103.10879155,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0028397,"is_theoretical":true,"updated_at":"2021-11-28T01:36:14.972000Z","spacegroup":33},{"id":"mp-2606","created_at":"2022-09-04T14:43:22.742030Z","structure_string":"Ba1 Pd5\n1.0\n2.803537 -4.855868 0.000000\n2.803537 4.855868 0.000000\n0.000000 0.000000 4.421102\nBa Pd\n1 5\ndirect\n0.000000 0.000000 0.000000 Ba\n0.000000 0.500000 0.500000 Pd\n0.333333 0.666667 0.000000 Pd\n0.666667 0.333333 0.000000 Pd\n0.500000 0.000000 0.500000 Pd\n0.500000 0.500000 0.500000 Pd\n","nsites":6,"nelements":2,"elements":["Ba","Pd"],"chemical_system":"Ba-Pd","density":9.234611453520378,"density_atomic":0.04984453575032941,"volume":120.37427793597912,"volume_molar":12.081847426897143,"formula_full":"Ba1 Pd5","formula_reduced":"BaPd5","formula_anonymous":"AB5","energy":-29.85290916,"energy_per_atom":-4.97548486,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-29.85290916,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.08e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.420000Z","spacegroup":191},{"id":"mp-977376","created_at":"2022-09-04T14:43:22.742401Z","structure_string":"Tb1 Cd1 Au2\n1.0\n0.000000 3.504964 3.504964\n3.504964 0.000000 3.504964\n3.504964 3.504964 0.000000\nTb Cd Au\n1 1 2\ndirect\n0.000000 0.000000 0.000000 Tb\n0.500000 0.500000 0.500000 Cd\n0.750000 0.750000 0.750000 Au\n0.250000 0.250000 0.250000 Au\n","nsites":4,"nelements":3,"elements":["Tb","Cd","Au"],"chemical_system":"Au-Cd-Tb","density":12.828208863074604,"density_atomic":0.046449314686629314,"volume":86.1153717118548,"volume_molar":12.964972251212796,"formula_full":"Tb1 Cd1 Au2","formula_reduced":"TbCdAu2","formula_anonymous":"ABC2","energy":-14.79310991,"energy_per_atom":-3.6982774775,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-14.79310991,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0014444,"is_theoretical":true,"updated_at":"2021-11-28T01:36:16.812000Z","spacegroup":225},{"id":"mp-4608","created_at":"2022-09-04T14:43:22.746209Z","structure_string":"K1 P1 F6\n1.0\n3.213198 -3.681773 0.000000\n3.213198 3.681773 0.000000\n-1.005481 0.000000 4.782165\nK P F\n1 1 6\ndirect\n0.500000 0.500000 0.500000 K\n0.000000 0.000000 0.000000 P\n0.075661 0.786635 0.741995 F\n0.741995 0.075661 0.786635 F\n0.213365 0.258005 0.924339 F\n0.258005 0.924339 0.213365 F\n0.924339 0.213365 0.258005 F\n0.786635 0.741995 0.075661 F\n","nsites":8,"nelements":3,"elements":["K","P","F"],"chemical_system":"F-K-P","density":2.701253364475247,"density_atomic":0.07070350410951722,"volume":113.14856456913769,"volume_molar":8.5174572828412,"formula_full":"K1 P1 F6","formula_reduced":"KPF6","formula_anonymous":"ABC6","energy":-42.73562424,"energy_per_atom":-5.34195303,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-39.96362424,"band_gap":7.0368,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005628,"is_theoretical":false,"updated_at":"2021-11-28T01:36:09.142000Z","spacegroup":148},{"id":"mp-680259","created_at":"2022-09-04T14:43:22.751217Z","structure_string":"Ta24 Te96\n1.0\n13.268653 0.000000 0.000000\n0.000000 13.268653 0.000000\n0.000000 0.000000 20.917904\nTa Te\n24 96\ndirect\n0.000000 0.000000 0.402946 Ta\n0.500000 0.000000 0.918163 Ta\n0.000000 0.000000 0.902946 Ta\n0.500000 0.500000 0.902946 Ta\n0.500000 0.500000 0.097054 Ta\n0.500000 0.000000 0.764633 Ta\n0.000000 0.500000 0.735367 Ta\n0.000000 0.500000 0.081837 Ta\n0.000000 0.000000 0.597054 Ta\n0.000000 0.500000 0.430349 Ta\n0.000000 0.500000 0.581837 Ta\n0.500000 0.000000 0.418163 Ta\n0.500000 0.000000 0.069651 Ta\n0.000000 0.500000 0.930349 Ta\n0.000000 0.000000 0.250000 Ta\n0.000000 0.000000 0.750000 Ta\n0.500000 0.500000 0.402946 Ta\n0.500000 0.000000 0.264633 Ta\n0.500000 0.500000 0.597054 Ta\n0.500000 0.500000 0.250000 Ta\n0.000000 0.500000 0.235367 Ta\n0.000000 0.000000 0.097054 Ta\n0.500000 0.500000 0.750000 Ta\n0.500000 0.000000 0.569651 Ta\n0.078456 0.337421 0.502084 Te\n0.568645 0.833943 0.836931 Te\n0.577612 0.337273 0.831073 Te\n0.058886 0.154565 0.000621 Te\n0.078456 0.662579 0.002084 Te\n0.931355 0.333943 0.663069 Te\n0.337273 0.577612 0.668927 Te\n0.072852 0.836086 0.830264 Te\n0.663914 0.427148 0.330264 Te\n0.562835 0.847763 0.167487 Te\n0.163914 0.927148 0.669736 Te\n0.666057 0.068645 0.836931 Te\n0.652237 0.062835 0.167487 Te\n0.422388 0.337273 0.331073 Te\n0.333943 0.931355 0.836931 Te\n0.421544 0.837421 0.997916 Te\n0.152237 0.562835 0.832513 Te\n0.336086 0.572852 0.330264 Te\n0.058886 0.845435 0.500621 Te\n0.441114 0.345435 0.999379 Te\n0.937165 0.347763 0.332513 Te\n0.154565 0.941114 0.999379 Te\n0.162727 0.077612 0.831073 Te\n0.654565 0.558886 0.500621 Te\n0.337421 0.921544 0.497916 Te\n0.837273 0.922388 0.831073 Te\n0.345435 0.558886 0.000621 Te\n0.577612 0.662727 0.331073 Te\n0.837421 0.421544 0.502084 Te\n0.427148 0.663914 0.169736 Te\n0.345435 0.441114 0.500621 Te\n0.927148 0.836086 0.330264 Te\n0.837421 0.578456 0.002084 Te\n0.068645 0.666057 0.663069 Te\n0.166057 0.431355 0.663069 Te\n0.163914 0.072852 0.169736 Te\n0.441114 0.654565 0.499379 Te\n0.845435 0.058886 0.999379 Te\n0.662727 0.577612 0.168927 Te\n0.663914 0.572852 0.830264 Te\n0.558886 0.345435 0.499379 Te\n0.336086 0.427148 0.830264 Te\n0.836086 0.927148 0.169736 Te\n0.068645 0.333943 0.163069 Te\n0.662579 0.921544 0.997916 Te\n0.654565 0.441114 0.000621 Te\n0.062835 0.347763 0.832513 Te\n0.347763 0.062835 0.667487 Te\n0.941114 0.154565 0.500621 Te\n0.162727 0.922388 0.331073 Te\n0.558886 0.654565 0.999379 Te\n0.833943 0.431355 0.163069 Te\n0.937165 0.652237 0.832513 Te\n0.162579 0.421544 0.002084 Te\n0.833943 0.568645 0.663069 Te\n0.337273 0.422388 0.168927 Te\n0.162579 0.578456 0.502084 Te\n0.437165 0.847763 0.667487 Te\n0.922388 0.837273 0.668927 Te\n0.847763 0.437165 0.832513 Te\n0.666057 0.931355 0.336931 Te\n0.437165 0.152237 0.167487 Te\n0.662727 0.422388 0.668927 Te\n0.927148 0.163914 0.830264 Te\n0.427148 0.336086 0.669736 Te\n0.347763 0.937165 0.167487 Te\n0.568645 0.166057 0.336931 Te\n0.333943 0.068645 0.336931 Te\n0.652237 0.937165 0.667487 Te\n0.422388 0.662727 0.831073 Te\n0.572852 0.336086 0.169736 Te\n0.837273 0.077612 0.331073 Te\n0.062835 0.652237 0.332513 Te\n0.662579 0.078456 0.497916 Te\n0.941114 0.845435 0.000621 Te\n0.931355 0.666057 0.163069 Te\n0.847763 0.562835 0.332513 Te\n0.421544 0.162579 0.497916 Te\n0.578456 0.837421 0.497916 Te\n0.077612 0.162727 0.668927 Te\n0.166057 0.568645 0.163069 Te\n0.431355 0.166057 0.836931 Te\n0.562835 0.152237 0.667487 Te\n0.572852 0.663914 0.669736 Te\n0.337421 0.078456 0.997916 Te\n0.845435 0.941114 0.499379 Te\n0.921544 0.337421 0.002084 Te\n0.921544 0.662579 0.502084 Te\n0.578456 0.162579 0.997916 Te\n0.152237 0.437165 0.332513 Te\n0.072852 0.163914 0.330264 Te\n0.431355 0.833943 0.336931 Te\n0.077612 0.837273 0.168927 Te\n0.922388 0.162727 0.168927 Te\n0.154565 0.058886 0.499379 Te\n0.836086 0.072852 0.669736 Te\n","nsites":120,"nelements":2,"elements":["Ta","Te"],"chemical_system":"Ta-Te","density":7.48143894074804,"density_atomic":0.03258437590356088,"volume":3682.746613136334,"volume_molar":18.481682073100224,"formula_full":"Ta24 Te96","formula_reduced":"TaTe4","formula_anonymous":"AB4","energy":-658.57065128,"energy_per_atom":-5.488088760666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-618.05865128,"band_gap":0.1585,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0192752,"is_theoretical":false,"updated_at":"2021-11-28T01:36:21.826000Z","spacegroup":130},{"id":"mp-505172","created_at":"2022-09-04T14:43:22.753836Z","structure_string":"Na4 Zr4 Cu4 Se12\n1.0\n3.861000 0.000000 0.000000\n0.000000 10.367780 0.000000\n0.000000 0.000000 13.756653\nNa Zr Cu Se\n4 4 4 12\ndirect\n0.250000 0.043920 0.228219 Na\n0.750000 0.956080 0.771781 Na\n0.750000 0.543920 0.271781 Na\n0.250000 0.456080 0.728219 Na\n0.250000 0.321673 0.010591 Zr\n0.750000 0.678327 0.989409 Zr\n0.750000 0.821673 0.489409 Zr\n0.250000 0.178327 0.510591 Zr\n0.250000 0.591889 0.491644 Cu\n0.750000 0.408111 0.508356 Cu\n0.750000 0.091889 0.008356 Cu\n0.250000 0.908111 0.991644 Cu\n0.250000 0.564596 0.102921 Se\n0.750000 0.435404 0.897079 Se\n0.750000 0.064596 0.397079 Se\n0.250000 0.935404 0.602921 Se\n0.250000 0.382062 0.395670 Se\n0.750000 0.617938 0.604330 Se\n0.750000 0.882062 0.104330 Se\n0.250000 0.117938 0.895670 Se\n0.250000 0.752509 0.361901 Se\n0.750000 0.247491 0.638099 Se\n0.750000 0.252509 0.138099 Se\n0.250000 0.747491 0.861901 Se\n","nsites":24,"nelements":4,"elements":["Na","Zr","Cu","Se"],"chemical_system":"Cu-Na-Se-Zr","density":5.001285942992479,"density_atomic":0.04358257481054086,"volume":550.6788000555528,"volume_molar":13.817771864510144,"formula_full":"Na4 Zr4 Cu4 Se12","formula_reduced":"NaZrCuSe3","formula_anonymous":"ABCD3","energy":-128.80974374,"energy_per_atom":-5.367072655833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-123.14574374,"band_gap":0.2968000000000002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0026861,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.866000Z","spacegroup":62},{"id":"mp-1102849","created_at":"2022-09-04T14:43:22.764119Z","structure_string":"Ba2 Er2 Ag2 Se6\n1.0\n2.149202 -7.187088 0.000000\n2.149202 7.187088 0.000000\n0.000000 0.000000 10.754841\nBa Er Ag Se\n2 2 2 6\ndirect\n0.251433 0.748567 0.250000 Ba\n0.748567 0.251433 0.750000 Ba\n0.000000 0.000000 0.500000 Er\n0.000000 0.000000 0.000000 Er\n0.533404 0.466596 0.250000 Ag\n0.466596 0.533404 0.750000 Ag\n0.634926 0.365074 0.453004 Se\n0.365074 0.634926 0.546996 Se\n0.634926 0.365074 0.046996 Se\n0.365074 0.634926 0.953004 Se\n0.922702 0.077298 0.250000 Se\n0.077298 0.922702 0.750000 Se\n","nsites":12,"nelements":4,"elements":["Ba","Er","Ag","Se"],"chemical_system":"Ag-Ba-Er-Se","density":6.490575144013352,"density_atomic":0.03611744812835674,"volume":332.24938698198036,"volume_molar":16.673771465243313,"formula_full":"Ba2 Er2 Ag2 Se6","formula_reduced":"BaErAgSe3","formula_anonymous":"ABCD3","energy":-60.80213608,"energy_per_atom":-5.066844673333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-57.97013608,"band_gap":1.3771,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0018632,"is_theoretical":false,"updated_at":"2021-11-28T01:36:09.428000Z","spacegroup":63},{"id":"mp-5869","created_at":"2022-09-04T14:43:22.771920Z","structure_string":"Ca2 Cu1 O3\n1.0\n-1.644905 1.916113 6.091885\n1.644905 -1.916113 6.091885\n1.644905 1.916113 -6.091885\nCa Cu O\n2 1 3\ndirect\n0.850846 0.350846 0.500000 Ca\n0.149154 0.649154 0.500000 Ca\n0.500000 0.000000 0.500000 Cu\n0.000000 0.000000 0.000000 O\n0.339443 0.839443 0.500000 O\n0.660557 0.160557 0.500000 O\n","nsites":6,"nelements":3,"elements":["Ca","Cu","O"],"chemical_system":"Ca-Cu-O","density":4.144747112705039,"density_atomic":0.07812276837250788,"volume":76.80219384175658,"volume_molar":7.708560366531055,"formula_full":"Ca2 Cu1 O3","formula_reduced":"Ca2CuO3","formula_anonymous":"AB2C3","energy":-38.12307886,"energy_per_atom":-6.353846476666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-36.06207886,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0005351,"is_theoretical":false,"updated_at":"2021-11-28T01:36:12.631000Z","spacegroup":71}]}