{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=79","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-energy_above_hull&page=77","results":[{"id":"mp-761077","created_at":"2022-09-04T14:42:18.047983Z","structure_string":"Mn12 O10 F14\n1.0\n5.281928 0.000000 0.000000\n-0.148061 5.363168 0.000000\n-0.457596 -1.015104 14.790141\nMn O F\n12 10 14\ndirect\n0.984824 0.973585 0.001852 Mn\n0.479579 0.156813 0.830023 Mn\n0.986749 0.892667 0.665065 Mn\n0.530277 0.946673 0.492907 Mn\n0.942895 0.984961 0.332149 Mn\n0.439810 0.947601 0.179109 Mn\n0.976638 0.480622 0.833352 Mn\n0.521598 0.615814 0.987890 Mn\n0.615994 0.491690 0.341493 Mn\n0.993087 0.437765 0.493192 Mn\n0.412216 0.532950 0.673776 Mn\n0.916521 0.588699 0.161954 Mn\n0.839869 0.698137 0.419371 O\n0.181483 0.668936 0.584699 O\n0.707357 0.835515 0.088398 O\n0.131514 0.813800 0.238279 O\n0.823306 0.692453 0.924236 O\n0.145360 0.691501 0.751286 O\n0.653523 0.786973 0.264133 O\n0.742660 0.214469 0.411433 O\n0.646486 0.409092 0.764979 O\n0.312897 0.415620 0.900010 O\n0.646907 0.917091 0.745423 F\n0.334878 0.934156 0.922076 F\n0.337320 0.628509 0.419090 F\n0.222145 0.638069 0.068623 F\n0.684600 0.663177 0.589154 F\n0.734161 0.356907 0.076830 F\n0.410290 0.204450 0.593764 F\n0.414470 0.282949 0.256940 F\n0.905065 0.135686 0.574146 F\n0.838371 0.193424 0.905130 F\n0.910832 0.318835 0.248993 F\n0.215536 0.121653 0.417525 F\n0.230870 0.130944 0.095471 F\n0.129911 0.197815 0.747250 F\n","nsites":36,"nelements":3,"elements":["Mn","O","F"],"chemical_system":"F-Mn-O","density":4.301143867468088,"density_atomic":0.08592436043804208,"volume":418.97315052997925,"volume_molar":7.008653575422788,"formula_full":"Mn12 O10 F14","formula_reduced":"Mn6O5F7","formula_anonymous":"A5B6C7","energy":-272.20220653,"energy_per_atom":-7.561172403611112,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-238.84820653,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":50.002696,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.998000Z","spacegroup":1},{"id":"mp-1019723","created_at":"2022-09-04T14:42:18.069076Z","structure_string":"Cs2 Zn8 B6 O18\n1.0\n5.072040 0.000000 0.000000\n0.000000 7.005119 0.000000\n0.000000 0.786777 13.152025\nCs Zn B O\n2 8 6 18\ndirect\n0.265424 0.000000 0.750000 Cs\n0.734576 0.000000 0.250000 Cs\n0.169054 0.789414 0.060565 Zn\n0.169054 0.210586 0.439435 Zn\n0.830946 0.210586 0.939435 Zn\n0.830946 0.789414 0.560565 Zn\n0.352972 0.488496 0.874270 Zn\n0.352972 0.511504 0.625730 Zn\n0.647028 0.511504 0.125730 Zn\n0.647028 0.488496 0.374270 Zn\n0.847502 0.500000 0.750000 B\n0.152498 0.500000 0.250000 B\n0.344655 0.192734 0.041997 B\n0.344655 0.807266 0.458003 B\n0.655345 0.807266 0.958003 B\n0.655345 0.192734 0.541997 B\n0.200116 0.277377 0.960793 O\n0.200116 0.722623 0.539207 O\n0.799884 0.722623 0.039207 O\n0.799884 0.277377 0.460793 O\n0.123354 0.500000 0.750000 O\n0.876646 0.500000 0.250000 O\n0.401598 0.729008 0.942281 O\n0.401598 0.270992 0.557719 O\n0.598402 0.270992 0.057719 O\n0.598402 0.729008 0.442281 O\n0.709960 0.406014 0.828945 O\n0.709960 0.593986 0.671055 O\n0.290040 0.593986 0.171055 O\n0.290040 0.406014 0.328945 O\n0.252237 0.043113 0.101365 O\n0.252237 0.956887 0.398635 O\n0.747763 0.956887 0.898635 O\n0.747763 0.043113 0.601365 O\n","nsites":34,"nelements":4,"elements":["Cs","Zn","B","O"],"chemical_system":"B-Cs-O-Zn","density":4.05789540994131,"density_atomic":0.07275923163918521,"volume":467.29465435543386,"volume_molar":8.27680642624697,"formula_full":"Cs2 Zn8 B6 O18","formula_reduced":"CsZn4(BO3)3","formula_anonymous":"AB3C4D9","energy":-220.15677977,"energy_per_atom":-6.475199405000001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-207.79077977000003,"band_gap":2.826,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0039449,"is_theoretical":false,"updated_at":"2021-11-28T01:35:46.053000Z","spacegroup":13},{"id":"mp-1518004","created_at":"2022-09-04T14:42:18.073387Z","structure_string":"Ba2 Sr2 Ti2 Bi2 O12\n1.0\n5.938362 -0.013140 -0.011973\n-0.013489 5.929376 -0.009417\n-0.017136 -0.013513 8.379034\nBa Sr Ti Bi O\n2 2 2 2 12\ndirect\n0.503113 0.512190 0.249631 Ba\n0.496887 0.487810 0.750369 Ba\n0.998361 0.017478 0.251117 Sr\n0.001639 0.982522 0.748883 Sr\n0.500000 0.000000 0.000000 Ti\n-0.000000 0.500000 0.500000 Ti\n-0.000000 0.500000 0.000000 Bi\n0.500000 0.000000 0.500000 Bi\n0.239123 0.207327 0.970459 O\n0.255209 0.715642 0.524554 O\n0.760877 0.792673 0.029541 O\n0.744791 0.284358 0.475446 O\n0.287805 0.745663 0.972903 O\n0.207537 0.234657 0.527654 O\n0.712195 0.254337 0.027097 O\n0.792463 0.765343 0.472346 O\n0.439626 0.998710 0.236310 O\n0.043729 0.487225 0.266555 O\n0.560374 0.001290 0.763690 O\n0.956271 0.512775 0.733445 O\n","nsites":20,"nelements":5,"elements":["Ba","Sr","Ti","Bi","O"],"chemical_system":"Ba-Bi-O-Sr-Ti","density":6.50406988269321,"density_atomic":0.0677899758182217,"volume":295.02887054613865,"volume_molar":8.883526933463324,"formula_full":"Ba2 Sr2 Ti2 Bi2 O12","formula_reduced":"BaSrTiBiO6","formula_anonymous":"ABCDE6","energy":-146.33852812,"energy_per_atom":-7.316926406,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-138.09452812,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.42e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:35.363000Z","spacegroup":2},{"id":"mp-1223734","created_at":"2022-09-04T14:42:18.083297Z","structure_string":"K4 La4 Sb4 S18\n1.0\n4.135781 0.000000 0.000000\n0.000000 11.327862 0.000000\n0.000000 0.000000 17.079509\nK La Sb S\n4 4 4 18\ndirect\n0.500000 0.718321 0.057450 K\n0.500000 0.281679 0.942550 K\n0.500000 0.218321 0.442550 K\n0.500000 0.781679 0.557450 K\n0.500000 0.883536 0.294704 La\n0.500000 0.116464 0.705296 La\n0.500000 0.383536 0.205296 La\n0.500000 0.616464 0.794704 La\n0.000000 0.552490 0.383775 Sb\n0.000000 0.447510 0.616225 Sb\n0.000000 0.052490 0.116225 Sb\n0.000000 0.947510 0.883775 Sb\n0.000000 0.850477 0.172483 S\n0.000000 0.149523 0.827517 S\n0.000000 0.350477 0.327517 S\n0.000000 0.649523 0.672483 S\n0.000000 0.828837 0.411860 S\n0.000000 0.171163 0.588140 S\n0.000000 0.328837 0.088140 S\n0.000000 0.671163 0.911860 S\n0.500000 0.500000 0.500000 S\n0.500000 0.000000 0.000000 S\n0.000000 0.508477 0.120823 S\n0.000000 0.491523 0.879177 S\n0.000000 0.008477 0.379177 S\n0.000000 0.991523 0.620823 S\n0.500000 0.614075 0.288199 S\n0.500000 0.385925 0.711801 S\n0.500000 0.114075 0.211801 S\n0.500000 0.885925 0.788199 S\n","nsites":30,"nelements":4,"elements":["K","La","Sb","S"],"chemical_system":"K-La-S-Sb","density":3.686092510301465,"density_atomic":0.0374921537968967,"volume":800.1674206959846,"volume_molar":16.062402796657853,"formula_full":"K4 La4 Sb4 S18","formula_reduced":"K2La2Sb2S9","formula_anonymous":"A2B2C2D9","energy":-158.39512907,"energy_per_atom":-5.2798376356666665,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-149.34112907,"band_gap":1.1627,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001818,"is_theoretical":true,"updated_at":"2021-11-28T01:35:46.724000Z","spacegroup":55},{"id":"mp-557857","created_at":"2022-09-04T14:42:18.089423Z","structure_string":"Sr2 Li4 Nb4 O14\n1.0\n2.838299 -9.167667 0.000000\n2.838299 9.167667 0.000000\n0.000000 0.000000 5.665583\nSr Li Nb O\n2 4 4 14\ndirect\n0.255062 0.255062 0.250000 Sr\n0.744938 0.744938 0.750000 Sr\n0.261584 0.738416 0.000000 Li\n0.738416 0.261584 0.000000 Li\n0.738416 0.261584 0.500000 Li\n0.261584 0.738416 0.500000 Li\n0.361563 0.130788 0.750000 Nb\n0.869212 0.638437 0.250000 Nb\n0.638437 0.869212 0.250000 Nb\n0.130788 0.361563 0.750000 Nb\n0.616312 0.383688 0.000000 O\n0.905198 0.094802 0.500000 O\n0.383688 0.616312 0.500000 O\n0.562836 0.999298 0.250000 O\n0.296984 0.296984 0.750000 O\n0.905198 0.094802 0.000000 O\n0.616312 0.383688 0.500000 O\n0.000702 0.437164 0.750000 O\n0.703016 0.703016 0.250000 O\n0.999298 0.562836 0.250000 O\n0.383688 0.616312 0.000000 O\n0.437164 0.000702 0.750000 O\n0.094802 0.905198 0.000000 O\n0.094802 0.905198 0.500000 O\n","nsites":24,"nelements":4,"elements":["Sr","Li","Nb","O"],"chemical_system":"Li-Nb-O-Sr","density":4.497781073405139,"density_atomic":0.08139911173219183,"volume":294.8435122850173,"volume_molar":7.3982880548048495,"formula_full":"Sr2 Li4 Nb4 O14","formula_reduced":"SrLi2Nb2O7","formula_anonymous":"AB2C2D7","energy":-193.05283468,"energy_per_atom":-8.043868111666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-183.43483468,"band_gap":1.6613,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002801,"is_theoretical":false,"updated_at":"2021-11-28T01:35:41.796000Z","spacegroup":63},{"id":"mp-27721","created_at":"2022-09-04T14:42:18.097932Z","structure_string":"As4 H12\n1.0\n5.934794 0.000000 0.000000\n0.000000 5.934794 0.000000\n0.000000 0.000000 5.934794\nAs H\n4 12\ndirect\n0.250000 0.750000 0.750000 As\n0.750000 0.750000 0.250000 As\n0.750000 0.250000 0.750000 As\n0.250000 0.250000 0.250000 As\n0.320388 0.500000 0.000000 H\n0.820388 0.500000 0.000000 H\n0.500000 0.000000 0.820388 H\n0.000000 0.820388 0.500000 H\n0.179612 0.500000 0.000000 H\n0.679612 0.500000 0.000000 H\n0.500000 0.000000 0.320388 H\n0.500000 0.000000 0.679612 H\n0.000000 0.679612 0.500000 H\n0.000000 0.320388 0.500000 H\n0.000000 0.179612 0.500000 H\n0.500000 0.000000 0.179612 H\n","nsites":16,"nelements":2,"elements":["As","H"],"chemical_system":"As-H","density":2.4767532610347036,"density_atomic":0.07654256925368771,"volume":209.03400755951424,"volume_molar":7.867701357189368,"formula_full":"As4 H12","formula_reduced":"AsH3","formula_anonymous":"AB3","energy":-47.71843697999999,"energy_per_atom":-2.9824023112499995,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-45.57043698,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0010793,"is_theoretical":false,"updated_at":"2021-11-28T01:35:47.270000Z","spacegroup":208},{"id":"mp-1222609","created_at":"2022-09-04T14:42:18.053135Z","structure_string":"Li4 Mn1 Co2 Ni1 O8\n1.0\n2.943476 0.000000 0.000000\n0.000000 5.146326 0.000000\n0.000000 1.868064 9.584880\nLi Mn Co Ni O\n4 1 2 1 8\ndirect\n0.000000 0.751068 0.260560 Li\n0.500000 0.000000 0.000000 Li\n0.000000 0.248932 0.739440 Li\n0.500000 0.500000 0.500000 Li\n0.000000 0.500000 0.000000 Mn\n0.500000 0.238701 0.260349 Co\n0.500000 0.761299 0.739651 Co\n0.000000 0.000000 0.500000 Ni\n0.500000 0.602338 0.112657 O\n0.000000 0.843232 0.878990 O\n0.500000 0.098412 0.630406 O\n0.000000 0.376054 0.366551 O\n0.500000 0.397662 0.887343 O\n0.000000 0.623946 0.633449 O\n0.500000 0.901588 0.369594 O\n0.000000 0.156768 0.121010 O\n","nsites":16,"nelements":5,"elements":["Li","Mn","Co","Ni","O"],"chemical_system":"Co-Li-Mn-Ni-O","density":4.428982259845405,"density_atomic":0.11019845607834777,"volume":145.19259678760366,"volume_molar":5.464814094780456,"formula_full":"Li4 Mn1 Co2 Ni1 O8","formula_reduced":"Li4MnCo2NiO8","formula_anonymous":"ABC2D4E8","energy":-104.53956208,"energy_per_atom":-6.53372263,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-91.55856208,"band_gap":0.7024000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.0009461,"is_theoretical":true,"updated_at":"2021-11-28T01:35:33.465000Z","spacegroup":10},{"id":"mp-1190405","created_at":"2022-09-04T14:42:18.066040Z","structure_string":"Ca4 Se4 O16\n1.0\n-1.298385 0.000000 6.638840\n8.314355 0.000000 -0.745465\n0.000000 6.466748 0.000000\nCa Se O\n4 4 16\ndirect\n0.688414 0.872997 0.641041 Ca\n0.188414 0.372997 0.858959 Ca\n0.311586 0.127003 0.358959 Ca\n0.811586 0.627003 0.141041 Ca\n0.818966 0.047568 0.193557 Se\n0.318966 0.547568 0.306443 Se\n0.181034 0.952432 0.806443 Se\n0.681034 0.452432 0.693557 Se\n0.020441 0.213874 0.156503 O\n0.520441 0.713874 0.343497 O\n0.979559 0.786126 0.843497 O\n0.479559 0.286126 0.656503 O\n0.422242 0.407127 0.187423 O\n0.922242 0.907127 0.312577 O\n0.577758 0.592873 0.812577 O\n0.077758 0.092873 0.687423 O\n0.802255 0.529473 0.479567 O\n0.302255 0.029473 0.020433 O\n0.197745 0.470527 0.520433 O\n0.697745 0.970527 0.979567 O\n0.657801 0.087863 0.369958 O\n0.157801 0.587863 0.130042 O\n0.342199 0.912137 0.630042 O\n0.842199 0.412137 0.869958 O\n","nsites":24,"nelements":3,"elements":["Ca","Se","O"],"chemical_system":"Ca-O-Se","density":3.4667373560308774,"density_atomic":0.06843645829505152,"volume":350.6902694544522,"volume_molar":8.799609024237666,"formula_full":"Ca4 Se4 O16","formula_reduced":"CaSeO4","formula_anonymous":"ABC4","energy":-151.06019652999998,"energy_per_atom":-6.294174855416666,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-140.06819653,"band_gap":3.4841000000000006,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0022645,"is_theoretical":true,"updated_at":"2021-11-28T01:35:44.902000Z","spacegroup":14},{"id":"mp-709886","created_at":"2022-09-04T14:42:18.098079Z","structure_string":"Cu8 H40 Pb32 S8 O88\n1.0\n11.735245 0.000000 0.000000\n0.000000 14.218649 0.000000\n0.000000 2.583892 14.526724\nCu H Pb S O\n8 40 32 8 88\ndirect\n0.506425 0.761871 0.207742 Cu\n0.006425 0.238129 0.292258 Cu\n0.493575 0.238129 0.792258 Cu\n0.993575 0.761871 0.707742 Cu\n0.253283 0.494585 0.020666 Cu\n0.753283 0.505415 0.479334 Cu\n0.746717 0.505415 0.979334 Cu\n0.246717 0.494585 0.520666 Cu\n0.430006 0.606602 0.277872 H\n0.930006 0.393398 0.222128 H\n0.569994 0.393398 0.722128 H\n0.069994 0.606602 0.777872 H\n0.577751 0.605610 0.188946 H\n0.077751 0.394390 0.311054 H\n0.422249 0.394390 0.811054 H\n0.922249 0.605610 0.688946 H\n0.591290 0.911345 0.145439 H\n0.091290 0.088655 0.354561 H\n0.408710 0.088655 0.854561 H\n0.908710 0.911345 0.645439 H\n0.409558 0.907449 0.215932 H\n0.909558 0.092551 0.284068 H\n0.590442 0.092551 0.784068 H\n0.090442 0.907449 0.715932 H\n0.328450 0.537472 0.158687 H\n0.828450 0.462528 0.341313 H\n0.671550 0.462528 0.841313 H\n0.171550 0.537472 0.658687 H\n0.175425 0.446020 0.884008 H\n0.675425 0.553980 0.615992 H\n0.824575 0.553980 0.115992 H\n0.324575 0.446020 0.384008 H\n0.322575 0.551376 0.866683 H\n0.822575 0.448624 0.633317 H\n0.677425 0.448624 0.133317 H\n0.177425 0.551376 0.366683 H\n0.181266 0.448265 0.171590 H\n0.681266 0.551735 0.328410 H\n0.818734 0.551735 0.828410 H\n0.318734 0.448265 0.671590 H\n0.735692 0.032190 0.104605 H\n0.235692 0.967810 0.395395 H\n0.264308 0.967810 0.895395 H\n0.764308 0.032190 0.604605 H\n0.008912 0.883897 0.240270 H\n0.508912 0.116103 0.259730 H\n0.991088 0.116103 0.759730 H\n0.491088 0.883897 0.740270 H\n0.776880 0.780293 0.319900 Pb\n0.276880 0.219707 0.180100 Pb\n0.223120 0.219707 0.680100 Pb\n0.723120 0.780293 0.819900 Pb\n0.477641 0.891571 0.418039 Pb\n0.977641 0.108429 0.081961 Pb\n0.522359 0.108429 0.581961 Pb\n0.022359 0.891571 0.918039 Pb\n0.494489 0.900046 0.934927 Pb\n0.994489 0.099954 0.565073 Pb\n0.505511 0.099954 0.065073 Pb\n0.005511 0.900046 0.434927 Pb\n0.247491 0.745829 0.092861 Pb\n0.747491 0.254171 0.407139 Pb\n0.752509 0.254171 0.907139 Pb\n0.252509 0.745829 0.592861 Pb\n0.732406 0.765097 0.566303 Pb\n0.232406 0.234903 0.933697 Pb\n0.267594 0.234903 0.433697 Pb\n0.767594 0.765097 0.066303 Pb\n0.278332 0.770824 0.845521 Pb\n0.778332 0.229176 0.654479 Pb\n0.721668 0.229176 0.154479 Pb\n0.221668 0.770824 0.345521 Pb\n0.509107 0.634385 0.993934 Pb\n0.009107 0.365615 0.506066 Pb\n0.490893 0.365615 0.006066 Pb\n0.990893 0.634385 0.493934 Pb\n0.500892 0.637146 0.457685 Pb\n0.000892 0.362854 0.042315 Pb\n0.499108 0.362854 0.542315 Pb\n0.999108 0.637146 0.957685 Pb\n0.496798 0.581154 0.735251 S\n0.996798 0.418846 0.764749 S\n0.503202 0.418846 0.264749 S\n0.003202 0.581154 0.235251 S\n0.717893 0.011903 0.414914 S\n0.217893 0.988097 0.085086 S\n0.282107 0.988097 0.585086 S\n0.782107 0.011903 0.914914 S\n0.597356 0.517420 0.722848 O\n0.097356 0.482580 0.777152 O\n0.402644 0.482580 0.277152 O\n0.902644 0.517420 0.222848 O\n0.524623 0.637912 0.807696 O\n0.024623 0.362088 0.692304 O\n0.475377 0.362088 0.192304 O\n0.975377 0.637912 0.307696 O\n0.394902 0.517713 0.764659 O\n0.894902 0.482287 0.735341 O\n0.605098 0.482287 0.235341 O\n0.105098 0.517713 0.264659 O\n0.471325 0.644935 0.646175 O\n0.971325 0.355065 0.853825 O\n0.528675 0.355065 0.353825 O\n0.028675 0.644935 0.146175 O\n0.827434 0.066593 0.411723 O\n0.327434 0.933407 0.088277 O\n0.172566 0.933407 0.588277 O\n0.672566 0.066593 0.911723 O\n0.621576 0.082360 0.397100 O\n0.121576 0.917640 0.102900 O\n0.378424 0.917640 0.602900 O\n0.878424 0.082360 0.897100 O\n0.718404 0.948815 0.344434 O\n0.218404 0.051185 0.155566 O\n0.281596 0.051185 0.655566 O\n0.781596 0.948815 0.844434 O\n0.701206 0.952394 0.509403 O\n0.201206 0.047606 0.990597 O\n0.298794 0.047606 0.490597 O\n0.798794 0.952394 0.009403 O\n0.860755 0.762358 0.454728 O\n0.360755 0.237642 0.045272 O\n0.139245 0.237642 0.545272 O\n0.639245 0.762358 0.954728 O\n0.604758 0.770950 0.436503 O\n0.104758 0.229050 0.063497 O\n0.395242 0.229050 0.563497 O\n0.895242 0.770950 0.936503 O\n0.356408 0.761545 0.462471 O\n0.856408 0.238455 0.037529 O\n0.643592 0.238455 0.537529 O\n0.143592 0.761545 0.962471 O\n0.391354 0.758785 0.981022 O\n0.891354 0.241215 0.518978 O\n0.608646 0.241215 0.018978 O\n0.108646 0.758785 0.481022 O\n0.435224 0.671221 0.294965 O\n0.935224 0.328779 0.205035 O\n0.564776 0.328779 0.705035 O\n0.064776 0.671221 0.794965 O\n0.570757 0.669384 0.148753 O\n0.070757 0.330616 0.351247 O\n0.429243 0.330616 0.851247 O\n0.929243 0.669384 0.648753 O\n0.577150 0.852715 0.120566 O\n0.077150 0.147285 0.379434 O\n0.422850 0.147285 0.879434 O\n0.922850 0.852715 0.620566 O\n0.441041 0.857403 0.264077 O\n0.941041 0.142597 0.235923 O\n0.558959 0.142597 0.735923 O\n0.058959 0.857403 0.764077 O\n0.312789 0.574285 0.096516 O\n0.812789 0.425715 0.403484 O\n0.687211 0.425715 0.903484 O\n0.187211 0.574285 0.596516 O\n0.199590 0.411773 0.945694 O\n0.699590 0.588227 0.554306 O\n0.800410 0.588227 0.054306 O\n0.300410 0.411773 0.445694 O\n0.302138 0.582515 0.919782 O\n0.802138 0.417485 0.580218 O\n0.697862 0.417485 0.080218 O\n0.197862 0.582515 0.419782 O\n0.196292 0.410832 0.122337 O\n0.696292 0.589168 0.377663 O\n0.803708 0.589168 0.877663 O\n0.303708 0.410832 0.622337 O\n0.685862 0.066286 0.142064 O\n0.185862 0.933714 0.357936 O\n0.314138 0.933714 0.857936 O\n0.814138 0.066286 0.642064 O\n0.969335 0.851561 0.295600 O\n0.469335 0.148439 0.204400 O\n0.030665 0.148439 0.704400 O\n0.530665 0.851561 0.795600 O\n","nsites":176,"nelements":5,"elements":["Cu","H","Pb","S","O"],"chemical_system":"Cu-H-O-Pb-S","density":6.058396473154781,"density_atomic":0.07260967422815377,"volume":2423.919427691875,"volume_molar":8.293854536624496,"formula_full":"Cu8 H40 Pb32 S8 O88","formula_reduced":"CuH5Pb4SO11","formula_anonymous":"ABC4D5E11","energy":-1010.2328695,"energy_per_atom":-5.739959485795454,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-949.7768695,"band_gap":0.3153000000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0228001,"is_theoretical":false,"updated_at":"2021-11-28T01:35:45.084000Z","spacegroup":14},{"id":"mp-1094927","created_at":"2022-09-04T14:42:18.098382Z","structure_string":"Mg4 Cd2\n1.0\n1.601796 -8.219487 0.000000\n1.601796 8.219487 0.000000\n0.000000 0.000000 5.048288\nMg Cd\n4 2\ndirect\n0.000749 0.999251 0.000000 Mg\n0.332952 0.667048 0.000000 Mg\n0.666322 0.333678 0.000000 Mg\n0.444835 0.555165 0.500000 Mg\n0.109695 0.890305 0.500000 Cd\n0.778781 0.221219 0.500000 Cd\n","nsites":6,"nelements":2,"elements":["Mg","Cd"],"chemical_system":"Cd-Mg","density":4.022866088132288,"density_atomic":0.04513622294558215,"volume":132.93092794303624,"volume_molar":13.342145990506356,"formula_full":"Mg4 Cd2","formula_reduced":"Mg2Cd","formula_anonymous":"AB2","energy":-8.72143409,"energy_per_atom":-1.4535723483333334,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-8.72143409,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":4.76e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:35:46.533000Z","spacegroup":38},{"id":"mp-1075184","created_at":"2022-09-04T14:42:18.123612Z","structure_string":"Mg6 Si8\n1.0\n4.328101 0.000000 0.000000\n-1.977584 7.643389 0.000000\n-1.641278 -0.838345 7.712332\nMg Si\n6 8\ndirect\n0.750435 0.990613 0.448824 Mg\n0.130719 0.683222 0.491146 Mg\n0.216337 0.616937 0.915329 Mg\n0.057422 0.214578 0.904217 Mg\n0.294084 0.330998 0.324003 Mg\n0.056486 0.887331 0.145475 Mg\n0.565737 0.468538 0.737794 Si\n0.423848 0.971170 0.855517 Si\n0.547533 0.666283 0.250865 Si\n0.693603 0.452403 0.060984 Si\n0.797288 0.809895 0.757868 Si\n0.940150 0.351586 0.596367 Si\n0.386916 0.152671 0.620292 Si\n0.639463 0.150194 0.137967 Si\n","nsites":14,"nelements":2,"elements":["Mg","Si"],"chemical_system":"Mg-Si","density":2.4114854918982886,"density_atomic":0.05487303343220258,"volume":255.13442804829546,"volume_molar":10.974681703063768,"formula_full":"Mg6 Si8","formula_reduced":"Mg3Si4","formula_anonymous":"A3B4","energy":-50.97958625,"energy_per_atom":-3.6413990178571427,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-51.54758625,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0017979,"is_theoretical":true,"updated_at":"2021-11-28T01:35:45.653000Z","spacegroup":1},{"id":"mp-622511","created_at":"2022-09-04T14:42:13.506420Z","structure_string":"In18 Te27\n1.0\n0.000000 9.487204 9.487204\n9.487204 0.000000 9.487204\n9.487204 9.487204 0.000000\nIn Te\n18 27\ndirect\n0.095039 0.746462 0.746462 In\n0.418604 0.418604 0.081396 In\n0.412037 0.746462 0.746462 In\n0.746462 0.746462 0.095039 In\n0.412037 0.095039 0.746462 In\n0.095039 0.746462 0.412037 In\n0.746462 0.412037 0.095039 In\n0.081396 0.081396 0.418604 In\n0.095039 0.412037 0.746462 In\n0.418604 0.081396 0.418604 In\n0.418604 0.081396 0.081396 In\n0.746462 0.095039 0.746462 In\n0.746462 0.746462 0.412037 In\n0.412037 0.746462 0.095039 In\n0.746462 0.095039 0.412037 In\n0.081396 0.418604 0.081396 In\n0.081396 0.418604 0.418604 In\n0.746462 0.412037 0.746462 In\n0.652255 0.347745 0.347745 Te\n0.652255 0.347745 0.652255 Te\n0.652255 0.652255 0.347745 Te\n0.302519 0.680547 0.008467 Te\n0.674165 0.674165 0.674165 Te\n0.343108 0.970676 0.343108 Te\n0.008467 0.680547 0.302519 Te\n0.680547 0.302519 0.008467 Te\n0.302519 0.008467 0.680547 Te\n0.008467 0.680547 0.008467 Te\n0.977506 0.674165 0.674165 Te\n0.008467 0.302519 0.008467 Te\n0.674165 0.674165 0.977506 Te\n0.343108 0.343108 0.970676 Te\n0.000000 0.000000 0.000000 Te\n0.680547 0.008467 0.302519 Te\n0.347745 0.652255 0.652255 Te\n0.347745 0.652255 0.347745 Te\n0.970676 0.343108 0.343108 Te\n0.674165 0.977506 0.674165 Te\n0.302519 0.008467 0.008467 Te\n0.008467 0.302519 0.680547 Te\n0.680547 0.008467 0.008467 Te\n0.347745 0.347745 0.652255 Te\n0.343108 0.343108 0.343108 Te\n0.008467 0.008467 0.680547 Te\n0.008467 0.008467 0.302519 Te\n","nsites":45,"nelements":2,"elements":["In","Te"],"chemical_system":"In-Te","density":5.359294282172218,"density_atomic":0.026349222247432885,"volume":1707.830294853739,"volume_molar":22.855098732892266,"formula_full":"In18 Te27","formula_reduced":"In2Te3","formula_anonymous":"A2B3","energy":-157.59488484,"energy_per_atom":-3.5021085519999997,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-146.20088484,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.1992795,"is_theoretical":false,"updated_at":"2021-11-28T01:35:39.105000Z","spacegroup":216}]}