{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12164","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-formation_energy&page=12162","results":[{"id":"mp-31105","created_at":"2022-09-04T14:46:00.109574Z","structure_string":"Rb16 Bi16\n1.0\n7.659416 0.000000 0.000000\n0.000000 14.224700 0.000000\n0.000000 5.971619 13.920831\nRb Bi\n16 16\ndirect\n0.857745 0.449571 0.851849 Rb\n0.357745 0.050429 0.148151 Rb\n0.142255 0.550429 0.148151 Rb\n0.642255 0.949571 0.851849 Rb\n0.577227 0.309646 0.656566 Rb\n0.077227 0.190354 0.343434 Rb\n0.422773 0.690354 0.343434 Rb\n0.922773 0.809646 0.656566 Rb\n0.804817 0.464921 0.395762 Rb\n0.304817 0.035079 0.604238 Rb\n0.195183 0.535079 0.604238 Rb\n0.695183 0.964921 0.395762 Rb\n0.617084 0.354626 0.124822 Rb\n0.117084 0.145374 0.875178 Rb\n0.382916 0.645374 0.875178 Rb\n0.882916 0.854626 0.124822 Rb\n0.799080 0.119794 0.573135 Bi\n0.299080 0.380206 0.426865 Bi\n0.200920 0.880206 0.426865 Bi\n0.700920 0.619794 0.573135 Bi\n0.565832 0.230309 0.398286 Bi\n0.065832 0.269691 0.601714 Bi\n0.434168 0.769691 0.601714 Bi\n0.934168 0.730309 0.398286 Bi\n0.874124 0.137438 0.103316 Bi\n0.374124 0.362562 0.896684 Bi\n0.125876 0.862562 0.896684 Bi\n0.625876 0.637438 0.103316 Bi\n0.133212 0.313565 0.070647 Bi\n0.633212 0.186435 0.929353 Bi\n0.866788 0.686435 0.929353 Bi\n0.366788 0.813565 0.070647 Bi\n","nsites":32,"nelements":2,"elements":["Rb","Bi"],"chemical_system":"Bi-Rb","density":5.15791343623875,"density_atomic":0.02109823103123693,"volume":1516.7148351263422,"volume_molar":28.543344468471954,"formula_full":"Rb16 Bi16","formula_reduced":"RbBi","formula_anonymous":"AB","energy":-88.85518377,"energy_per_atom":-2.7767244928125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-88.85518377,"band_gap":0.2421999999999999,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0033619,"is_theoretical":false,"updated_at":"2021-11-28T01:37:15.292000Z","spacegroup":14},{"id":"mp-556050","created_at":"2022-09-04T14:46:00.160989Z","structure_string":"P32 S8 N48 F48\n1.0\n11.868892 0.000000 0.000000\n0.000000 9.625416 0.000000\n0.000000 4.735355 20.149625\nP S N F\n32 8 48 48\ndirect\n0.031065 0.394065 0.141625 P\n0.703438 0.800177 0.360433 P\n0.796562 0.800177 0.860433 P\n0.210450 0.285281 0.366719 P\n0.871377 0.328737 0.349964 P\n0.361476 0.810488 0.368554 P\n0.544087 0.479448 0.128302 P\n0.128623 0.671263 0.650036 P\n0.024147 0.109694 0.349979 P\n0.968935 0.605935 0.858375 P\n0.861476 0.189512 0.131446 P\n0.549021 0.021164 0.373916 P\n0.296562 0.199823 0.639567 P\n0.049021 0.978836 0.126084 P\n0.524147 0.890306 0.150021 P\n0.789550 0.714719 0.633281 P\n0.531065 0.605935 0.358375 P\n0.475853 0.109694 0.849979 P\n0.371377 0.671263 0.150036 P\n0.044087 0.520552 0.371698 P\n0.710450 0.714719 0.133281 P\n0.628623 0.328737 0.849964 P\n0.975853 0.890306 0.650021 P\n0.289550 0.285281 0.866719 P\n0.450979 0.978836 0.626084 P\n0.203438 0.199823 0.139567 P\n0.955913 0.479448 0.628302 P\n0.455913 0.520552 0.871698 P\n0.950979 0.021164 0.873916 P\n0.138524 0.810488 0.868554 P\n0.468935 0.394065 0.641625 P\n0.638524 0.189512 0.631446 P\n0.857583 0.074940 0.450139 S\n0.690920 0.549126 0.462302 S\n0.309080 0.450874 0.537698 S\n0.642417 0.074940 0.950139 S\n0.142417 0.925060 0.549861 S\n0.357583 0.925060 0.049861 S\n0.190920 0.450874 0.037698 S\n0.809080 0.549126 0.962302 S\n0.584604 0.504520 0.428501 N\n0.315508 0.771922 0.080615 N\n0.880525 0.720765 0.821462 N\n0.184492 0.771922 0.580615 N\n0.147536 0.419331 0.377974 N\n0.947725 0.237967 0.312102 N\n0.331703 0.050411 0.625849 N\n0.380525 0.279235 0.678538 N\n0.248132 0.306169 0.068501 N\n0.748132 0.693831 0.431499 N\n0.080492 0.529430 0.634511 N\n0.408996 0.656350 0.373073 N\n0.039688 0.983975 0.581510 N\n0.936387 0.059820 0.127026 N\n0.919508 0.470570 0.365489 N\n0.668297 0.949589 0.374151 N\n0.419508 0.529430 0.134511 N\n0.552275 0.237967 0.812102 N\n0.150124 0.139980 0.367267 N\n0.852464 0.580669 0.622026 N\n0.091004 0.656350 0.873073 N\n0.352464 0.419331 0.877974 N\n0.563613 0.059820 0.627026 N\n0.751868 0.693831 0.931499 N\n0.647536 0.580669 0.122026 N\n0.619475 0.720765 0.321462 N\n0.436387 0.940180 0.372974 N\n0.831703 0.949589 0.874151 N\n0.849876 0.860020 0.632733 N\n0.908996 0.343650 0.126927 N\n0.591004 0.343650 0.626927 N\n0.684492 0.228078 0.919385 N\n0.349876 0.139980 0.867267 N\n0.915396 0.504520 0.928501 N\n0.084604 0.495480 0.071499 N\n0.815508 0.228078 0.419385 N\n0.119475 0.279235 0.178538 N\n0.539688 0.016025 0.918490 N\n0.415396 0.495480 0.571499 N\n0.052275 0.762033 0.687898 N\n0.650124 0.860020 0.132733 N\n0.580492 0.470570 0.865489 N\n0.960312 0.016025 0.418490 N\n0.447725 0.762033 0.187898 N\n0.168297 0.050411 0.125849 N\n0.251868 0.306169 0.568501 N\n0.460312 0.983975 0.081510 N\n0.063613 0.940180 0.872974 N\n0.713821 0.671510 0.696392 F\n0.030747 0.998142 0.305902 F\n0.784428 0.145886 0.193905 F\n0.433392 0.655826 0.815341 F\n0.066608 0.655826 0.315341 F\n0.047554 0.591427 0.432509 F\n0.547554 0.408573 0.067491 F\n0.694523 0.749928 0.579630 F\n0.546527 0.159098 0.317157 F\n0.530747 0.001858 0.194098 F\n0.452751 0.908126 0.565230 F\n0.452446 0.591427 0.932509 F\n0.685480 0.829605 0.819178 F\n0.735848 0.375450 0.806594 F\n0.314520 0.170395 0.180822 F\n0.046527 0.840902 0.182843 F\n0.730951 0.205579 0.576367 F\n0.047249 0.908126 0.065230 F\n0.213821 0.328490 0.803608 F\n0.185480 0.170395 0.680822 F\n0.814520 0.829605 0.319178 F\n0.969253 0.001858 0.694098 F\n0.514662 0.493901 0.315205 F\n0.014662 0.506099 0.184795 F\n0.715572 0.145886 0.693905 F\n0.933392 0.344174 0.684659 F\n0.215572 0.854114 0.806095 F\n0.953473 0.159098 0.817157 F\n0.547249 0.091874 0.434770 F\n0.985338 0.493901 0.815205 F\n0.469253 0.998142 0.805902 F\n0.194523 0.250072 0.920370 F\n0.952446 0.408573 0.567491 F\n0.453473 0.840902 0.682843 F\n0.284428 0.854114 0.306095 F\n0.764152 0.375450 0.306594 F\n0.805477 0.749928 0.079630 F\n0.235848 0.624550 0.693406 F\n0.952751 0.091874 0.934770 F\n0.485338 0.506099 0.684795 F\n0.269049 0.794421 0.423633 F\n0.786179 0.671510 0.196392 F\n0.305477 0.250072 0.420370 F\n0.286179 0.328490 0.303608 F\n0.769049 0.205579 0.076367 F\n0.230951 0.794421 0.923633 F\n0.264152 0.624550 0.193406 F\n0.566608 0.344174 0.184659 F\n","nsites":136,"nelements":4,"elements":["P","S","N","F"],"chemical_system":"F-N-P-S","density":2.042839479300257,"density_atomic":0.05908024042889376,"volume":2301.954071491691,"volume_molar":10.19315547174858,"formula_full":"P32 S8 N48 F48","formula_reduced":"P4S(NF)6","formula_anonymous":"AB4C6D6","energy":-898.64010177,"energy_per_atom":-6.607647807132353,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-859.13610177,"band_gap":2.2497,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:18.989000Z","spacegroup":14},{"id":"mp-766453","created_at":"2022-09-04T14:46:00.169031Z","structure_string":"Li8 Cu16 S12\n1.0\n3.871704 0.000000 0.000000\n0.000000 10.390655 0.000000\n0.000000 0.000000 14.366611\nLi Cu S\n8 16 12\ndirect\n0.750000 0.044679 0.751979 Li\n0.750000 0.134116 0.364748 Li\n0.250000 0.365884 0.864748 Li\n0.250000 0.455321 0.251979 Li\n0.750000 0.544679 0.748021 Li\n0.750000 0.634116 0.135252 Li\n0.250000 0.865884 0.635252 Li\n0.250000 0.955321 0.248021 Li\n0.250000 0.217049 0.630897 Cu\n0.250000 0.200261 0.238560 Cu\n0.250000 0.093846 0.482979 Cu\n0.250000 0.108215 0.869890 Cu\n0.750000 0.391785 0.369890 Cu\n0.750000 0.406154 0.982979 Cu\n0.750000 0.299739 0.738560 Cu\n0.750000 0.282951 0.130897 Cu\n0.250000 0.717049 0.869103 Cu\n0.250000 0.700261 0.261440 Cu\n0.250000 0.593846 0.017021 Cu\n0.250000 0.608215 0.630110 Cu\n0.750000 0.891785 0.130110 Cu\n0.750000 0.906154 0.517021 Cu\n0.750000 0.799739 0.761440 Cu\n0.750000 0.782951 0.369103 Cu\n0.750000 0.216317 0.888120 S\n0.750000 0.105407 0.589679 S\n0.750000 0.085851 0.198378 S\n0.250000 0.414149 0.698378 S\n0.250000 0.394593 0.089679 S\n0.250000 0.283683 0.388120 S\n0.750000 0.716317 0.611880 S\n0.750000 0.605407 0.910321 S\n0.750000 0.585851 0.301622 S\n0.250000 0.914149 0.801622 S\n0.250000 0.894593 0.410321 S\n0.250000 0.783683 0.111880 S\n","nsites":36,"nelements":3,"elements":["Li","Cu","S"],"chemical_system":"Cu-Li-S","density":4.186222997830884,"density_atomic":0.062287814888112976,"volume":577.9621594475013,"volume_molar":9.668248550406714,"formula_full":"Li8 Cu16 S12","formula_reduced":"Li2Cu4S3","formula_anonymous":"A2B3C4","energy":-153.35920892,"energy_per_atom":-4.259978025555555,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-147.32320892,"band_gap":0.0046000000000008,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0012835,"is_theoretical":true,"updated_at":"2021-11-28T01:37:20.859000Z","spacegroup":62},{"id":"mp-1111446","created_at":"2022-09-04T14:46:00.206827Z","structure_string":"Cs2 Li1 Er1 Cl6\n1.0\n0.000000 5.294111 5.294111\n5.294111 0.000000 5.294111\n5.294111 5.294111 0.000000\nCs Li Er Cl\n2 1 1 6\ndirect\n0.750000 0.750000 0.750000 Cs\n0.250000 0.250000 0.250000 Cs\n0.500000 0.500000 0.500000 Li\n0.000000 0.000000 0.000000 Er\n0.751992 0.248008 0.248008 Cl\n0.248008 0.248008 0.751992 Cl\n0.248008 0.751992 0.751992 Cl\n0.248008 0.751992 0.248008 Cl\n0.751992 0.248008 0.751992 Cl\n0.751992 0.751992 0.248008 Cl\n","nsites":10,"nelements":4,"elements":["Cs","Li","Er","Cl"],"chemical_system":"Cl-Cs-Er-Li","density":3.652353608216394,"density_atomic":0.03369697191824282,"volume":296.762570365743,"volume_molar":17.871459710419092,"formula_full":"Cs2 Li1 Er1 Cl6","formula_reduced":"Cs2LiErCl6","formula_anonymous":"ABC2D6","energy":-44.27720129,"energy_per_atom":-4.427720129,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-40.59320129,"band_gap":5.1941,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:17.319000Z","spacegroup":225},{"id":"mp-757058","created_at":"2022-09-04T14:46:00.230319Z","structure_string":"Mn4 F14\n1.0\n5.352706 0.000000 0.000000\n0.712472 6.319989 0.000000\n2.170405 2.591993 7.997321\nMn F\n4 14\ndirect\n0.288388 0.026304 0.174532 Mn\n0.786268 0.782603 0.306677 Mn\n0.213732 0.217397 0.693323 Mn\n0.711612 0.973696 0.825468 Mn\n0.391923 0.292174 0.140326 F\n0.684380 0.914437 0.084064 F\n0.916872 0.074906 0.263842 F\n0.144107 0.744147 0.206298 F\n0.712779 0.521122 0.308227 F\n0.162097 0.301329 0.490753 F\n0.447694 0.874621 0.376266 F\n0.552306 0.125379 0.623734 F\n0.837903 0.698671 0.509247 F\n0.287221 0.478878 0.691773 F\n0.855893 0.255853 0.793702 F\n0.083128 0.925094 0.736158 F\n0.315620 0.085563 0.915936 F\n0.608077 0.707826 0.859674 F\n","nsites":18,"nelements":2,"elements":["Mn","F"],"chemical_system":"F-Mn","density":2.9813270976382964,"density_atomic":0.06653317737884205,"volume":270.5417163155672,"volume_molar":9.05133498391297,"formula_full":"Mn4 F14","formula_reduced":"Mn2F7","formula_anonymous":"A2B7","energy":-108.36118224,"energy_per_atom":-6.02006568,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-95.22118224,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:18.581000Z","spacegroup":2},{"id":"mp-757161","created_at":"2022-09-04T14:46:00.243916Z","structure_string":"Li3 Fe3 Ni1 O8\n1.0\n5.164704 -2.951172 0.000000\n5.164704 2.951172 0.000000\n3.478370 0.000000 4.825404\nLi Fe Ni O\n3 3 1 8\ndirect\n0.000000 0.500000 0.000000 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.000000 0.500000 Li\n0.500000 0.000000 0.500000 Fe\n0.000000 0.500000 0.500000 Fe\n0.500000 0.500000 0.000000 Fe\n0.000000 0.000000 0.000000 Ni\n0.742726 0.742726 0.742726 O\n0.227371 0.761467 0.227371 O\n0.761467 0.227371 0.227371 O\n0.257274 0.257274 0.257274 O\n0.227371 0.227371 0.761467 O\n0.772629 0.238533 0.772629 O\n0.238533 0.772629 0.772629 O\n0.772629 0.772629 0.238533 O\n","nsites":15,"nelements":4,"elements":["Li","Fe","Ni","O"],"chemical_system":"Fe-Li-Ni-O","density":4.233803490422793,"density_atomic":0.10197357039758435,"volume":147.09693836860433,"volume_molar":5.905589788138535,"formula_full":"Li3 Fe3 Ni1 O8","formula_reduced":"Li3Fe3NiO8","formula_anonymous":"AB3C3D8","energy":-102.13148449,"energy_per_atom":-6.808765632666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-87.32648449,"band_gap":0.6269,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":14.9997303,"is_theoretical":true,"updated_at":"2021-11-28T01:37:11.930000Z","spacegroup":166},{"id":"mp-1228445","created_at":"2022-09-04T14:46:00.256393Z","structure_string":"Ba6 Fe4 Te2 O18\n1.0\n2.931641 -5.077751 0.000000\n2.931641 5.077751 0.000000\n0.000000 0.000000 14.460098\nBa Fe Te O\n6 4 2 18\ndirect\n0.666667 0.333333 0.585849 Ba\n0.333333 0.666667 0.405331 Ba\n0.333333 0.666667 0.085849 Ba\n0.666667 0.333333 0.905331 Ba\n0.000000 0.000000 0.753435 Ba\n0.000000 0.000000 0.253435 Ba\n0.000000 0.000000 0.491564 Fe\n0.000000 0.000000 0.991564 Fe\n0.666667 0.333333 0.355123 Fe\n0.333333 0.666667 0.855123 Fe\n0.333333 0.666667 0.659051 Te\n0.666667 0.333333 0.159051 Te\n0.483293 0.966585 0.745102 O\n0.483293 0.516707 0.745102 O\n0.033415 0.516707 0.745102 O\n0.516707 0.033415 0.245102 O\n0.516707 0.483293 0.245102 O\n0.966585 0.483293 0.245102 O\n0.172257 0.344514 0.584510 O\n0.172257 0.827743 0.584510 O\n0.655486 0.827743 0.584510 O\n0.834491 0.668981 0.420252 O\n0.834491 0.165509 0.420252 O\n0.331019 0.165509 0.420252 O\n0.827743 0.655486 0.084510 O\n0.827743 0.172257 0.084510 O\n0.344514 0.172257 0.084510 O\n0.165509 0.331019 0.920252 O\n0.165509 0.834491 0.920252 O\n0.668981 0.834491 0.920252 O\n","nsites":30,"nelements":4,"elements":["Ba","Fe","Te","O"],"chemical_system":"Ba-Fe-O-Te","density":6.134905409793153,"density_atomic":0.06968476432243643,"volume":430.51017380481954,"volume_molar":8.64197621754896,"formula_full":"Ba6 Fe4 Te2 O18","formula_reduced":"Ba3Fe2TeO9","formula_anonymous":"AB2C3D9","energy":-211.10371103,"energy_per_atom":-7.036790367666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-189.71371103,"band_gap":1.7012999999999998,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0023485,"is_theoretical":true,"updated_at":"2021-11-28T01:37:18.158000Z","spacegroup":186},{"id":"mp-1217842","created_at":"2022-09-04T14:46:00.273030Z","structure_string":"Ta1 V1 Cu6 Se8\n1.0\n7.998321 0.000000 0.000000\n0.000000 7.998321 0.000000\n0.000000 0.000000 5.655628\nTa V Cu Se\n1 1 6 8\ndirect\n0.000000 0.000000 0.000000 Ta\n0.500000 0.500000 0.000000 V\n0.252062 0.747938 0.000000 Cu\n0.747938 0.252062 0.000000 Cu\n0.252062 0.252062 0.000000 Cu\n0.747938 0.747938 0.000000 Cu\n0.000000 0.000000 0.500000 Cu\n0.500000 0.500000 0.500000 Cu\n0.500000 0.258648 0.758272 Se\n0.000000 0.748394 0.748807 Se\n0.500000 0.741352 0.758272 Se\n0.000000 0.251606 0.748807 Se\n0.748394 0.000000 0.251193 Se\n0.258648 0.500000 0.241728 Se\n0.251606 0.000000 0.251193 Se\n0.741352 0.500000 0.241728 Se\n","nsites":16,"nelements":4,"elements":["Ta","V","Cu","Se"],"chemical_system":"Cu-Se-Ta-V","density":5.71328664191889,"density_atomic":0.04422231634486632,"volume":361.80827515285523,"volume_molar":13.617877256895655,"formula_full":"Ta1 V1 Cu6 Se8","formula_reduced":"TaV(Cu3Se4)2","formula_anonymous":"ABC6D8","energy":-85.27982879,"energy_per_atom":-5.329989299375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-81.50382879,"band_gap":1.0235000000000003,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001238,"is_theoretical":true,"updated_at":"2021-11-28T01:37:15.389000Z","spacegroup":115},{"id":"mp-5022","created_at":"2022-09-04T14:46:00.288698Z","structure_string":"Er1 Si2 Ru2\n1.0\n-2.088407 2.088407 4.752297\n2.088407 -2.088407 4.752297\n2.088407 2.088407 -4.752297\nEr Si Ru\n1 2 2\ndirect\n0.000000 0.000000 0.000000 Er\n0.630901 0.630901 0.000000 Si\n0.369099 0.369099 0.000000 Si\n0.250000 0.750000 0.500000 Ru\n0.750000 0.250000 0.500000 Ru\n","nsites":5,"nelements":3,"elements":["Er","Si","Ru"],"chemical_system":"Er-Ru-Si","density":8.523662721638418,"density_atomic":0.06030817106258671,"volume":82.90750510094382,"volume_molar":9.985613315566034,"formula_full":"Er1 Si2 Ru2","formula_reduced":"Er(SiRu)2","formula_anonymous":"AB2C2","energy":-38.38099424,"energy_per_atom":-7.676198848,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-38.52299424,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0021361,"is_theoretical":false,"updated_at":"2021-11-28T01:37:19.762000Z","spacegroup":139},{"id":"mp-1075392","created_at":"2022-09-04T14:46:00.121818Z","structure_string":"Mg6 Si8\n1.0\n3.613492 0.000000 0.000000\n0.645366 7.720111 0.000000\n0.886393 1.763142 9.967756\nMg Si\n6 8\ndirect\n0.334910 0.467891 0.328458 Mg\n0.977842 0.800280 0.112191 Mg\n0.744218 0.920986 0.606772 Mg\n0.263309 0.835797 0.375474 Mg\n0.487338 0.451982 0.030688 Mg\n0.285468 0.289822 0.621057 Mg\n0.725657 0.752989 0.878786 Si\n0.758582 0.521688 0.752747 Si\n0.486931 0.152910 0.231072 Si\n0.945694 0.166002 0.385057 Si\n0.209194 0.953200 0.809389 Si\n0.780828 0.219849 0.850769 Si\n0.735980 0.593640 0.514810 Si\n0.264117 0.119714 0.002618 Si\n","nsites":14,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.2126141194003974,"density_atomic":0.050347741653152936,"volume":278.06609671683805,"volume_molar":11.961094107232665,"formula_full":"Mg6 Si8","formula_reduced":"Mg3Si4","formula_anonymous":"A3B4","energy":-49.82252969,"energy_per_atom":-3.558752120714286,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-50.39052969,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":3.25e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:37:17.083000Z","spacegroup":1},{"id":"mp-1204022","created_at":"2022-09-04T14:46:00.140312Z","structure_string":"U4 Cl8 O60\n1.0\n16.458759 0.000000 0.000000\n0.000000 5.797671 0.000000\n0.000000 2.209546 14.810078\nU Cl O\n4 8 60\ndirect\n0.623187 0.547300 0.219279 U\n0.876813 0.547300 0.719279 U\n0.376813 0.452700 0.780721 U\n0.123187 0.452700 0.280721 U\n0.857561 0.115939 0.403594 Cl\n0.642439 0.115939 0.903594 Cl\n0.142439 0.884061 0.596406 Cl\n0.357561 0.884061 0.096406 Cl\n0.886590 0.043874 0.066326 Cl\n0.613410 0.043874 0.566326 Cl\n0.113410 0.956126 0.933674 Cl\n0.386590 0.956126 0.433674 Cl\n0.647686 0.231919 0.276801 O\n0.852314 0.231919 0.776801 O\n0.352314 0.768081 0.723199 O\n0.147686 0.768081 0.223199 O\n0.590062 0.864004 0.171606 O\n0.909938 0.864004 0.671606 O\n0.409938 0.135996 0.828394 O\n0.090062 0.135996 0.328394 O\n0.505834 0.493395 0.275901 O\n0.994166 0.493395 0.775901 O\n0.494166 0.506605 0.724099 O\n0.005834 0.506605 0.224099 O\n0.690695 0.521777 0.107446 O\n0.809305 0.521777 0.607446 O\n0.309305 0.478223 0.892554 O\n0.190695 0.478223 0.392554 O\n0.621957 0.652712 0.347992 O\n0.878043 0.652712 0.847992 O\n0.378043 0.347288 0.652008 O\n0.121957 0.347288 0.152008 O\n0.736515 0.662331 0.247328 O\n0.763485 0.662331 0.747328 O\n0.263485 0.337669 0.752672 O\n0.236515 0.337669 0.252672 O\n0.548726 0.418913 0.128153 O\n0.951274 0.418913 0.628153 O\n0.451274 0.581087 0.871847 O\n0.048726 0.581087 0.371847 O\n0.790557 0.962989 0.429499 O\n0.709443 0.962989 0.929499 O\n0.209443 0.037011 0.570501 O\n0.290557 0.037011 0.070501 O\n0.930927 0.047433 0.451090 O\n0.569073 0.047433 0.951090 O\n0.069073 0.952567 0.548910 O\n0.430927 0.952567 0.048910 O\n0.870080 0.146799 0.303696 O\n0.629920 0.146799 0.803696 O\n0.129920 0.853201 0.696304 O\n0.370080 0.853201 0.196304 O\n0.836577 0.363391 0.410433 O\n0.663423 0.363391 0.910433 O\n0.163423 0.636609 0.589567 O\n0.336577 0.636609 0.089567 O\n0.951520 0.048064 0.135854 O\n0.548480 0.048064 0.635854 O\n0.048480 0.951936 0.864146 O\n0.451520 0.951936 0.364146 O\n0.817108 0.127542 0.116676 O\n0.682892 0.127542 0.616676 O\n0.182892 0.872458 0.883324 O\n0.317108 0.872458 0.383324 O\n0.903630 0.205468 0.986920 O\n0.596370 0.205468 0.486920 O\n0.096370 0.794532 0.013080 O\n0.403630 0.794532 0.513080 O\n0.873989 0.810027 0.049049 O\n0.626011 0.810027 0.549049 O\n0.126011 0.189973 0.950951 O\n0.373989 0.189973 0.450951 O\n","nsites":72,"nelements":3,"elements":["U","Cl","O"],"chemical_system":"Cl-O-U","density":2.5799709777993987,"density_atomic":0.05094769001285747,"volume":1413.2142199544207,"volume_molar":11.820242995276558,"formula_full":"U4 Cl8 O60","formula_reduced":"UCl2O15","formula_anonymous":"AB2C15","energy":-390.18834239,"energy_per_atom":-5.419282533194444,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-348.96834239,"band_gap":0.1891999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":39.5472251,"is_theoretical":false,"updated_at":"2021-11-28T01:37:20.452000Z","spacegroup":14},{"id":"mp-530233","created_at":"2022-09-04T14:46:00.143984Z","structure_string":"Mg4 Al24 O40\n1.0\n2.865260 4.904339 0.000000\n-2.865260 4.904339 0.000000\n0.000000 3.386650 23.304830\nMg Al O\n4 24 40\ndirect\n0.932385 0.932385 0.219558 Mg\n0.133264 0.133264 0.617520 Mg\n0.726237 0.726237 0.825222 Mg\n0.074326 0.074326 0.773428 Mg\n0.329010 0.329010 0.026795 Al\n0.800383 0.298762 0.101264 Al\n0.298762 0.800383 0.101264 Al\n0.402146 0.402146 0.300004 Al\n0.402940 0.895626 0.299889 Al\n0.609899 0.609899 0.198904 Al\n0.530001 0.530001 0.425841 Al\n0.895626 0.402940 0.299889 Al\n0.001334 0.500009 0.499612 Al\n0.186943 0.186943 0.405483 Al\n0.268436 0.268436 0.174832 Al\n0.500009 0.001334 0.499612 Al\n0.603483 0.603483 0.698251 Al\n0.867514 0.867514 0.378104 Al\n0.811005 0.811005 0.597472 Al\n0.199414 0.199414 0.901276 Al\n0.098285 0.603060 0.698428 Al\n0.469670 0.469670 0.573116 Al\n0.201058 0.696484 0.900933 Al\n0.400338 0.400338 0.798899 Al\n0.603060 0.098285 0.698428 Al\n0.696484 0.201058 0.900933 Al\n0.985987 0.985987 0.006819 Al\n0.666507 0.666507 0.980533 Al\n0.663741 0.169289 0.045963 O\n0.964659 0.964659 0.137945 O\n0.169289 0.663741 0.045963 O\n0.144529 0.144529 0.047851 O\n0.285763 0.729269 0.255034 O\n0.455821 0.455821 0.150430 O\n0.729269 0.285763 0.255034 O\n0.434443 0.931322 0.154603 O\n0.551536 0.551536 0.346414 O\n0.637640 0.637640 0.055523 O\n0.734729 0.734729 0.254379 O\n0.931322 0.434443 0.154603 O\n0.864928 0.369663 0.444763 O\n0.057628 0.057628 0.348314 O\n0.062151 0.529597 0.346435 O\n0.247579 0.247579 0.255852 O\n0.165790 0.165790 0.536216 O\n0.369663 0.864928 0.444763 O\n0.345514 0.345514 0.446531 O\n0.529597 0.062151 0.346435 O\n0.657271 0.657271 0.548700 O\n0.483735 0.931671 0.653744 O\n0.838776 0.838776 0.453203 O\n0.754522 0.754522 0.742926 O\n0.635688 0.131884 0.553063 O\n0.931671 0.483735 0.653744 O\n0.936879 0.936879 0.653142 O\n0.131885 0.635688 0.553063 O\n0.085726 0.528824 0.854645 O\n0.269868 0.269868 0.747263 O\n0.349884 0.349884 0.946950 O\n0.528824 0.085726 0.854645 O\n0.450309 0.450309 0.653314 O\n0.271389 0.712464 0.747364 O\n0.530169 0.530169 0.854518 O\n0.712464 0.271389 0.747364 O\n0.855098 0.855098 0.950212 O\n0.859238 0.332669 0.948019 O\n0.044243 0.044243 0.860719 O\n0.332669 0.859238 0.948019 O\n","nsites":68,"nelements":3,"elements":["Mg","Al","O"],"chemical_system":"Al-Mg-O","density":3.5107583315779474,"density_atomic":0.10382177720595717,"volume":654.968560835792,"volume_molar":5.800460098129063,"formula_full":"Mg4 Al24 O40","formula_reduced":"MgAl6O10","formula_anonymous":"AB6C10","energy":-522.31431244,"energy_per_atom":-7.68109283,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-494.83431244,"band_gap":2.6915,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0003624,"is_theoretical":true,"updated_at":"2021-11-28T01:37:14.204000Z","spacegroup":8}]}