{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nsites&page=12117","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nsites&page=12115","results":[{"id":"mp-605665","created_at":"2022-09-04T14:43:57.615254Z","structure_string":"H96 Ru4 C32 S16 Cl8\n1.0\n8.568968 0.000000 0.000000\n0.000000 14.328644 0.000000\n0.000000 0.000000 15.019503\nH Ru C S Cl\n96 4 32 16 8\ndirect\n0.963275 0.708763 0.100200 H\n0.333865 0.407841 0.374016 H\n0.720826 0.710442 0.652643 H\n0.582712 0.696012 0.860477 H\n0.665762 0.386613 0.193636 H\n0.115872 0.950785 0.581594 H\n0.899390 0.997763 0.309495 H\n0.508170 0.136738 0.296707 H\n0.803501 0.616048 0.247266 H\n0.633162 0.073931 0.906286 H\n0.615872 0.950785 0.918406 H\n0.600610 0.497763 0.309495 H\n0.220826 0.789558 0.347357 H\n0.680386 0.330997 0.856571 H\n0.303501 0.616048 0.252734 H\n0.819614 0.830997 0.856571 H\n0.463275 0.708763 0.399800 H\n0.991830 0.863262 0.796707 H\n0.384128 0.049215 0.081594 H\n0.536725 0.291237 0.600200 H\n0.866838 0.573931 0.906286 H\n0.779174 0.289558 0.152643 H\n0.833865 0.407841 0.125984 H\n0.082712 0.803988 0.139523 H\n0.884128 0.450785 0.918406 H\n0.633162 0.426069 0.406286 H\n0.866838 0.926069 0.406286 H\n0.220826 0.710442 0.847357 H\n0.917288 0.303988 0.360477 H\n0.166135 0.907841 0.374016 H\n0.133162 0.426069 0.093714 H\n0.389488 0.241013 0.528937 H\n0.803501 0.883952 0.747266 H\n0.917288 0.196012 0.860477 H\n0.384128 0.450785 0.581594 H\n0.100610 0.497763 0.190505 H\n0.666135 0.592159 0.625984 H\n0.720826 0.789558 0.152643 H\n0.463275 0.791237 0.899800 H\n0.417288 0.196012 0.639523 H\n0.366838 0.573931 0.593714 H\n0.991830 0.636738 0.296707 H\n0.303501 0.883952 0.752734 H\n0.319614 0.830997 0.643429 H\n0.491830 0.636738 0.203293 H\n0.899390 0.502237 0.809495 H\n0.417288 0.303988 0.139523 H\n0.279174 0.289558 0.347357 H\n0.334238 0.613387 0.806364 H\n0.008170 0.363262 0.703293 H\n0.389488 0.258987 0.028937 H\n0.333865 0.092159 0.874016 H\n0.600610 0.002237 0.809495 H\n0.399390 0.997763 0.190505 H\n0.884128 0.049215 0.418406 H\n0.779174 0.210442 0.652643 H\n0.166135 0.592159 0.874016 H\n0.491830 0.863262 0.703293 H\n0.399390 0.502237 0.690505 H\n0.665762 0.113387 0.693636 H\n0.196499 0.116048 0.252734 H\n0.610512 0.741013 0.971063 H\n0.680386 0.169003 0.356571 H\n0.819614 0.669003 0.356571 H\n0.082712 0.696012 0.639523 H\n0.666135 0.907841 0.125984 H\n0.334238 0.886613 0.306364 H\n0.889488 0.241013 0.971063 H\n0.963275 0.791237 0.600200 H\n0.036725 0.291237 0.899800 H\n0.366838 0.926069 0.093714 H\n0.110512 0.741013 0.528937 H\n0.008170 0.136738 0.203293 H\n0.165762 0.386613 0.306364 H\n0.536725 0.208763 0.100200 H\n0.834238 0.886613 0.193636 H\n0.165762 0.113387 0.806364 H\n0.196499 0.383952 0.752734 H\n0.279174 0.210442 0.847357 H\n0.615872 0.549215 0.418406 H\n0.110512 0.758987 0.028937 H\n0.508170 0.363262 0.796707 H\n0.610512 0.758987 0.471063 H\n0.696499 0.116048 0.247266 H\n0.582712 0.803988 0.360477 H\n0.834238 0.613387 0.693636 H\n0.036725 0.208763 0.399800 H\n0.180386 0.169003 0.143429 H\n0.833865 0.092159 0.625984 H\n0.115872 0.549215 0.081594 H\n0.180386 0.330997 0.643429 H\n0.889488 0.258987 0.471063 H\n0.696499 0.383952 0.747266 H\n0.100610 0.002237 0.690505 H\n0.319614 0.669003 0.143429 H\n0.133162 0.073931 0.593714 H\n0.000000 0.500000 0.500000 Ru\n0.500000 0.500000 0.000000 Ru\n0.000000 0.000000 0.000000 Ru\n0.500000 0.000000 0.500000 Ru\n0.763413 0.639800 0.638209 C\n0.736587 0.360200 0.138209 C\n0.024522 0.772892 0.081629 C\n0.629854 0.381565 0.809928 C\n0.657971 0.493405 0.374847 C\n0.975478 0.227108 0.918371 C\n0.870146 0.881565 0.809928 C\n0.736587 0.139800 0.638209 C\n0.524522 0.727108 0.918371 C\n0.524522 0.772892 0.418371 C\n0.236587 0.139800 0.861791 C\n0.475478 0.272892 0.081629 C\n0.842029 0.993405 0.374847 C\n0.370146 0.618435 0.190072 C\n0.370146 0.881565 0.690072 C\n0.129854 0.118435 0.190072 C\n0.236587 0.360200 0.361791 C\n0.157971 0.006595 0.625153 C\n0.263413 0.639800 0.861791 C\n0.475478 0.227108 0.581629 C\n0.629854 0.118435 0.309928 C\n0.024522 0.727108 0.581629 C\n0.263413 0.860200 0.361791 C\n0.342029 0.506595 0.625153 C\n0.975478 0.272892 0.418371 C\n0.657971 0.006595 0.874847 C\n0.763413 0.860200 0.138209 C\n0.842029 0.506595 0.874847 C\n0.157971 0.493405 0.125153 C\n0.129854 0.381565 0.690072 C\n0.870146 0.618435 0.309928 C\n0.342029 0.993405 0.125153 C\n0.867485 0.503267 0.360426 S\n0.132515 0.003267 0.139574 S\n0.367485 0.996733 0.639574 S\n0.132515 0.496733 0.639574 S\n0.117523 0.354769 0.461410 S\n0.367485 0.503267 0.139574 S\n0.382477 0.854769 0.461410 S\n0.117523 0.145231 0.961410 S\n0.382477 0.645231 0.961410 S\n0.632515 0.496733 0.860426 S\n0.617523 0.354769 0.038590 S\n0.882477 0.645231 0.538590 S\n0.867485 0.996733 0.860426 S\n0.632515 0.003267 0.360426 S\n0.617523 0.145231 0.538590 S\n0.882477 0.854769 0.038590 S\n0.288009 0.085503 0.427064 Cl\n0.288009 0.414497 0.927064 Cl\n0.211991 0.585503 0.427064 Cl\n0.211991 0.914497 0.927064 Cl\n0.788009 0.414497 0.572936 Cl\n0.711991 0.914497 0.572936 Cl\n0.788009 0.085503 0.072936 Cl\n0.711991 0.585503 0.072936 Cl\n","nsites":156,"nelements":5,"elements":["H","Ru","C","S","Cl"],"chemical_system":"C-Cl-H-Ru-S","density":1.5146018120257718,"density_atomic":0.08459319395433677,"volume":1844.119990128384,"volume_molar":7.118942409540344,"formula_full":"H96 Ru4 C32 S16 Cl8","formula_reduced":"H24RuC8(S2Cl)2","formula_anonymous":"AB2C4D8E24","energy":-785.4518634899999,"energy_per_atom":-5.034947842884615,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-772.49186349,"band_gap":2.3671,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001815,"is_theoretical":false,"updated_at":"2021-11-28T01:36:08.107000Z","spacegroup":61},{"id":"mp-1247618","created_at":"2022-09-04T14:44:55.465265Z","structure_string":"Sr8 Ca24 Mn32 O92\n1.0\n10.920863 -0.004560 -0.030250\n-0.006288 15.388943 -0.019918\n-0.029741 -0.014087 10.819789\nSr Ca Mn O\n8 24 32 92\ndirect\n0.011591 0.121459 0.500854 Sr\n0.008841 0.120156 0.994566 Sr\n0.496446 0.381011 0.997245 Sr\n0.487738 0.381290 0.504806 Sr\n0.238465 0.385746 0.252802 Sr\n0.234533 0.378529 0.744505 Sr\n0.244527 0.116956 0.259516 Sr\n0.262361 0.120689 0.741200 Sr\n0.021056 0.626046 0.495555 Ca\n0.021623 0.626672 0.994670 Ca\n0.523995 0.130023 0.508343 Ca\n0.531752 0.121223 0.973200 Ca\n0.523545 0.624974 0.497845 Ca\n0.520392 0.625710 0.994949 Ca\n0.481083 0.869924 0.995580 Ca\n0.480543 0.865312 0.516285 Ca\n0.967275 0.384729 0.997895 Ca\n0.978212 0.377061 0.504963 Ca\n0.977623 0.872994 0.004487 Ca\n0.973111 0.872561 0.505264 Ca\n0.222583 0.871106 0.243211 Ca\n0.227443 0.871775 0.751148 Ca\n0.741958 0.384808 0.247936 Ca\n0.732526 0.378405 0.748590 Ca\n0.738275 0.866316 0.246594 Ca\n0.730206 0.873104 0.746405 Ca\n0.273462 0.627838 0.254585 Ca\n0.272038 0.626316 0.754517 Ca\n0.777779 0.120292 0.254275 Ca\n0.771318 0.123796 0.754536 Ca\n0.770968 0.624721 0.255181 Ca\n0.770184 0.625628 0.753894 Ca\n0.996343 0.993983 0.250709 Mn\n0.995646 0.994820 0.753261 Mn\n0.000634 0.503116 0.248964 Mn\n0.999517 0.502437 0.748580 Mn\n0.511325 0.983385 0.240224 Mn\n0.500631 0.996940 0.748595 Mn\n0.501875 0.506633 0.249060 Mn\n0.501648 0.504526 0.748683 Mn\n0.252146 0.998403 0.000864 Mn\n0.239239 0.990189 0.507331 Mn\n0.249127 0.504611 0.001959 Mn\n0.249423 0.504739 0.501002 Mn\n0.750369 0.996897 0.996721 Mn\n0.745234 0.998240 0.500008 Mn\n0.749945 0.505185 0.001308 Mn\n0.752603 0.502251 0.501158 Mn\n0.258337 0.246068 0.974180 Mn\n0.250411 0.250638 0.496001 Mn\n0.250044 0.750364 0.001046 Mn\n0.249999 0.749748 0.499799 Mn\n0.750045 0.249239 0.999680 Mn\n0.751932 0.249231 0.505607 Mn\n0.749767 0.749732 0.999563 Mn\n0.750262 0.748940 0.500044 Mn\n0.991328 0.253109 0.260467 Mn\n0.995046 0.252065 0.748865 Mn\n0.999703 0.748126 0.249147 Mn\n0.999699 0.749393 0.749388 Mn\n0.521913 0.257112 0.262018 Mn\n0.504872 0.249739 0.745041 Mn\n0.500139 0.749092 0.251573 Mn\n0.500712 0.748921 0.751636 Mn\n0.103766 0.263676 0.605467 O\n0.104800 0.770739 0.104733 O\n0.105432 0.772828 0.603224 O\n0.595085 0.250020 0.106476 O\n0.603692 0.262088 0.603223 O\n0.606988 0.773969 0.107417 O\n0.607846 0.766690 0.606438 O\n0.396345 0.223017 0.366218 O\n0.406704 0.234182 0.896280 O\n0.396606 0.727253 0.397431 O\n0.396456 0.730904 0.896885 O\n0.886785 0.234807 0.400827 O\n0.889286 0.237522 0.895559 O\n0.894964 0.730020 0.395694 O\n0.894723 0.729096 0.895285 O\n0.145857 0.242995 0.345919 O\n0.133153 0.235946 0.859998 O\n0.145645 0.730646 0.352100 O\n0.146052 0.730834 0.852971 O\n0.649979 0.220342 0.358366 O\n0.646150 0.229609 0.854505 O\n0.646975 0.728403 0.354241 O\n0.644860 0.728762 0.855976 O\n0.358332 0.260839 0.638556 O\n0.357066 0.772574 0.147328 O\n0.355121 0.770366 0.646979 O\n0.863011 0.272834 0.139615 O\n0.851275 0.271431 0.645680 O\n0.856713 0.768894 0.143435 O\n0.855756 0.771631 0.644542 O\n0.359830 0.492054 0.141332 O\n0.358047 0.490150 0.642482 O\n0.358587 0.989629 0.160949 O\n0.357689 0.975943 0.640299 O\n0.857264 0.482798 0.143074 O\n0.855751 0.480169 0.644613 O\n0.853209 0.979234 0.145362 O\n0.852851 0.977652 0.642847 O\n0.137238 0.004762 0.361175 O\n0.143426 0.014317 0.861921 O\n0.145031 0.522909 0.352954 O\n0.144555 0.519800 0.854596 O\n0.620970 0.030602 0.355121 O\n0.646846 0.018599 0.851321 O\n0.644716 0.519749 0.356666 O\n0.643203 0.521463 0.858016 O\n0.396782 0.016585 0.896446 O\n0.392855 0.522755 0.391719 O\n0.392682 0.517689 0.892570 O\n0.881789 0.016469 0.387840 O\n0.888939 0.011242 0.892589 O\n0.895231 0.519518 0.395218 O\n0.894113 0.519792 0.896856 O\n0.102313 0.482815 0.103118 O\n0.102370 0.483396 0.603182 O\n0.107482 0.979320 0.111092 O\n0.101417 0.978062 0.613916 O\n0.613310 0.487913 0.111413 O\n0.611888 0.488815 0.608949 O\n0.603496 0.985073 0.095544 O\n0.599615 0.980648 0.599040 O\n0.005972 0.377990 0.282536 O\n0.002346 0.378001 0.786056 O\n0.002716 0.871810 0.288865 O\n0.008628 0.872139 0.790950 O\n0.500576 0.378650 0.267880 O\n0.509271 0.376131 0.771151 O\n0.511379 0.871925 0.301537 O\n0.513150 0.873498 0.785044 O\n0.495719 0.122700 0.718961 O\n0.492546 0.629633 0.209754 O\n0.490603 0.627175 0.713277 O\n0.999789 0.126657 0.223988 O\n0.988770 0.123416 0.726163 O\n0.987970 0.625726 0.209881 O\n0.987812 0.626081 0.710551 O\n0.248093 0.133562 0.037201 O\n0.260454 0.115304 0.507830 O\n0.238496 0.627321 0.038138 O\n0.236902 0.628071 0.539716 O\n0.748223 0.123203 0.036395 O\n0.744385 0.123183 0.541206 O\n0.739704 0.627295 0.040017 O\n0.743456 0.626152 0.538680 O\n0.258219 0.378110 0.475743 O\n0.255038 0.364509 0.002275 O\n0.268889 0.873642 0.456914 O\n0.263859 0.875439 0.967297 O\n0.751238 0.375752 0.463241 O\n0.746314 0.376386 0.967917 O\n0.754721 0.874471 0.459889 O\n0.757692 0.873027 0.961357 O\n","nsites":156,"nelements":4,"elements":["Sr","Ca","Mn","O"],"chemical_system":"Ca-Mn-O-Sr","density":4.46812816707555,"density_atomic":0.08579148211560933,"volume":1818.3623379973824,"volume_molar":7.019508943655726,"formula_full":"Sr8 Ca24 Mn32 O92","formula_reduced":"Sr2Ca6Mn8O23","formula_anonymous":"A2B6C8D23","energy":-1197.87381413,"energy_per_atom":-7.6786782957051285,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1081.29381413,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":104.0003109,"is_theoretical":true,"updated_at":"2021-11-28T01:36:46.714000Z","spacegroup":1},{"id":"mp-683967","created_at":"2022-09-04T14:44:59.440607Z","structure_string":"Cd28 Te28 Cl32 O68\n1.0\n6.811308 0.000000 0.000000\n0.000000 14.796595 0.000000\n0.000000 0.000000 28.555541\nCd Te Cl O\n28 28 32 68\ndirect\n0.389106 0.410107 0.082258 Cd\n0.094773 0.889341 0.149492 Cd\n0.103728 0.926938 0.010010 Cd\n0.362566 0.078106 0.308115 Cd\n0.362566 0.421894 0.808115 Cd\n0.096232 0.901351 0.733896 Cd\n0.903768 0.098649 0.233896 Cd\n0.903768 0.401351 0.733896 Cd\n0.382763 0.073893 0.444663 Cd\n0.905227 0.110659 0.649492 Cd\n0.637434 0.921894 0.808115 Cd\n0.896272 0.426938 0.010010 Cd\n0.610894 0.910107 0.082258 Cd\n0.863421 0.433382 0.870991 Cd\n0.103728 0.573062 0.510010 Cd\n0.637434 0.578106 0.308115 Cd\n0.617237 0.573893 0.444663 Cd\n0.863421 0.066618 0.370991 Cd\n0.382763 0.426107 0.944663 Cd\n0.896272 0.073062 0.510010 Cd\n0.389106 0.089893 0.582258 Cd\n0.094773 0.610659 0.649492 Cd\n0.617237 0.926107 0.944663 Cd\n0.136579 0.933382 0.870991 Cd\n0.136579 0.566618 0.370991 Cd\n0.096232 0.598649 0.233896 Cd\n0.905227 0.389341 0.149492 Cd\n0.610894 0.589893 0.582258 Cd\n0.041027 0.881238 0.433802 Te\n0.026346 0.604458 0.785216 Te\n0.424398 0.407079 0.235415 Te\n0.578042 0.888598 0.518597 Te\n0.958973 0.118762 0.933802 Te\n0.973654 0.395542 0.285216 Te\n0.575602 0.907079 0.235415 Te\n0.964201 0.095608 0.099199 Te\n0.958973 0.381238 0.433802 Te\n0.428155 0.081318 0.151842 Te\n0.421958 0.111402 0.018597 Te\n0.421958 0.388598 0.518597 Te\n0.489758 0.380432 0.381420 Te\n0.026346 0.895542 0.285216 Te\n0.973654 0.104458 0.785216 Te\n0.571845 0.581318 0.151842 Te\n0.571845 0.918682 0.651842 Te\n0.489758 0.119568 0.881420 Te\n0.510242 0.880432 0.381420 Te\n0.035799 0.904392 0.599199 Te\n0.035799 0.595608 0.099199 Te\n0.041027 0.618762 0.933802 Te\n0.510242 0.619568 0.881420 Te\n0.575602 0.592921 0.735415 Te\n0.578042 0.611402 0.018597 Te\n0.964201 0.404392 0.599199 Te\n0.428155 0.418682 0.651842 Te\n0.424398 0.092921 0.735415 Te\n0.214005 0.312993 0.006727 Cl\n0.216311 0.307260 0.749331 Cl\n0.785995 0.812993 0.006727 Cl\n0.221264 0.296063 0.135592 Cl\n0.718250 0.189967 0.567507 Cl\n0.262832 0.743943 0.190796 Cl\n0.189331 0.322265 0.879118 Cl\n0.216311 0.192740 0.249331 Cl\n0.737168 0.243943 0.190796 Cl\n0.715908 0.337895 0.941660 Cl\n0.284092 0.837895 0.941660 Cl\n0.783689 0.692740 0.249331 Cl\n0.785995 0.687007 0.506727 Cl\n0.310256 0.677128 0.311932 Cl\n0.281750 0.689967 0.567507 Cl\n0.778736 0.796063 0.135592 Cl\n0.715908 0.162105 0.441660 Cl\n0.221264 0.203937 0.635592 Cl\n0.689744 0.177128 0.311932 Cl\n0.689744 0.322872 0.811932 Cl\n0.810669 0.822265 0.879118 Cl\n0.262832 0.756057 0.690796 Cl\n0.189331 0.177735 0.379118 Cl\n0.810669 0.677735 0.379118 Cl\n0.778736 0.703937 0.635592 Cl\n0.783689 0.807260 0.749331 Cl\n0.310256 0.822872 0.811932 Cl\n0.284092 0.662105 0.441660 Cl\n0.718250 0.310033 0.067507 Cl\n0.281750 0.810033 0.067507 Cl\n0.214005 0.187007 0.506727 Cl\n0.737168 0.256057 0.690796 Cl\n0.500593 0.988328 0.018150 O\n0.212067 0.621776 0.877500 O\n0.837432 0.585434 0.999378 O\n0.531521 0.115675 0.948690 O\n0.967117 0.981322 0.805925 O\n0.398530 0.953534 0.150767 O\n0.961258 0.926523 0.222629 O\n0.787933 0.121776 0.877500 O\n0.398400 0.965580 0.723326 O\n0.051201 0.433143 0.660085 O\n0.398530 0.546466 0.650767 O\n0.162568 0.414566 0.499378 O\n0.499407 0.011672 0.518150 O\n0.279492 0.097065 0.794563 O\n0.492176 0.508459 0.373566 O\n0.948799 0.933143 0.660085 O\n0.499407 0.488328 0.018150 O\n0.657463 0.430374 0.272791 O\n0.967117 0.518678 0.305925 O\n0.957556 0.526496 0.578323 O\n0.342537 0.930374 0.272791 O\n0.601600 0.034420 0.223326 O\n0.601470 0.453534 0.150767 O\n0.342537 0.569626 0.772791 O\n0.910615 0.995079 0.947181 O\n0.664945 0.433051 0.613413 O\n0.910615 0.504921 0.447181 O\n0.948799 0.566857 0.160085 O\n0.038742 0.426523 0.222629 O\n0.601600 0.465580 0.723326 O\n0.492176 0.991541 0.873566 O\n0.042444 0.026496 0.578323 O\n0.507824 0.491541 0.873566 O\n0.507824 0.008459 0.373566 O\n0.468479 0.615675 0.948690 O\n0.720508 0.902935 0.294563 O\n0.657463 0.069626 0.772791 O\n0.335055 0.566949 0.113413 O\n0.664945 0.066949 0.113413 O\n0.601470 0.046466 0.650767 O\n0.089385 0.495079 0.947181 O\n0.038742 0.073477 0.722629 O\n0.162568 0.085434 0.999378 O\n0.787933 0.378224 0.377500 O\n0.398400 0.534420 0.223326 O\n0.212067 0.878224 0.377500 O\n0.828290 0.587374 0.893408 O\n0.289255 0.405864 0.588149 O\n0.171710 0.412626 0.393408 O\n0.710745 0.594136 0.088149 O\n0.335055 0.933051 0.613413 O\n0.531521 0.384325 0.448690 O\n0.279492 0.402935 0.294563 O\n0.468479 0.884325 0.448690 O\n0.051201 0.066857 0.160085 O\n0.042444 0.473504 0.078323 O\n0.720508 0.597065 0.794563 O\n0.289255 0.094136 0.088149 O\n0.032883 0.018678 0.305925 O\n0.837432 0.914566 0.499378 O\n0.828290 0.912626 0.393408 O\n0.500593 0.511672 0.518150 O\n0.961258 0.573477 0.722629 O\n0.032883 0.481322 0.805925 O\n0.710745 0.905864 0.588149 O\n0.171710 0.087374 0.893408 O\n0.089385 0.004921 0.447181 O\n0.957556 0.973504 0.078323 O\n","nsites":156,"nelements":4,"elements":["Cd","Te","Cl","O"],"chemical_system":"Cd-Cl-O-Te","density":5.159862516174298,"density_atomic":0.05420531842015546,"volume":2877.9463814014543,"volume_molar":11.109870646495002,"formula_full":"Cd28 Te28 Cl32 O68","formula_reduced":"Cd7Te7Cl8O17","formula_anonymous":"A7B7C8D17","energy":-746.031705,"energy_per_atom":-4.7822545192307695,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-679.667705,"band_gap":3.3398,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004588,"is_theoretical":false,"updated_at":"2021-11-28T01:36:52.438000Z","spacegroup":29},{"id":"mp-764814","created_at":"2022-09-04T14:44:16.340190Z","structure_string":"Ni36 P24 O96\n1.0\n9.941956 0.000000 0.000000\n0.000000 8.679046 0.000000\n0.000000 3.005291 20.077481\nNi P O\n36 24 96\ndirect\n0.915093 0.932194 0.939737 Ni\n0.397328 0.906094 0.893201 Ni\n0.216306 0.968858 0.541219 Ni\n0.620939 0.888801 0.585321 Ni\n0.572961 0.802995 0.781845 Ni\n0.117219 0.962308 0.242179 Ni\n0.698091 0.896154 0.298009 Ni\n0.072961 0.697005 0.718155 Ni\n0.120939 0.611199 0.914679 Ni\n0.716306 0.531142 0.958781 Ni\n0.274958 0.762706 0.357016 Ni\n0.870440 0.726729 0.426534 Ni\n0.897328 0.593906 0.606799 Ni\n0.370440 0.773271 0.073466 Ni\n0.774958 0.737294 0.142984 Ni\n0.415093 0.567806 0.560263 Ni\n0.382781 0.462308 0.742179 Ni\n0.801909 0.396154 0.798009 Ni\n0.198091 0.603846 0.201991 Ni\n0.617219 0.537692 0.257821 Ni\n0.584907 0.432194 0.439737 Ni\n0.225042 0.262706 0.857016 Ni\n0.629560 0.226729 0.926534 Ni\n0.102672 0.406094 0.393201 Ni\n0.129560 0.273271 0.573466 Ni\n0.725042 0.237294 0.642984 Ni\n0.283694 0.468858 0.041219 Ni\n0.879061 0.388801 0.085321 Ni\n0.927039 0.302995 0.281845 Ni\n0.301909 0.103846 0.701991 Ni\n0.882781 0.037692 0.757821 Ni\n0.427039 0.197005 0.218155 Ni\n0.379061 0.111199 0.414679 Ni\n0.783694 0.031142 0.458781 Ni\n0.602672 0.093906 0.106799 Ni\n0.084907 0.067806 0.060263 Ni\n0.129133 0.947971 0.827017 P\n0.645710 0.870409 0.996715 P\n0.924999 0.965619 0.606668 P\n0.354191 0.809695 0.667905 P\n0.854191 0.690305 0.832095 P\n0.551022 0.804310 0.440716 P\n0.431417 0.845060 0.217043 P\n0.424999 0.534381 0.893332 P\n0.145710 0.629591 0.503285 P\n0.629133 0.552029 0.672983 P\n0.931417 0.654940 0.282957 P\n0.051022 0.695690 0.059284 P\n0.948978 0.304310 0.940716 P\n0.068583 0.345060 0.717043 P\n0.370867 0.447971 0.327017 P\n0.854290 0.370409 0.496715 P\n0.575001 0.465619 0.106668 P\n0.568583 0.154940 0.782957 P\n0.448978 0.195690 0.559284 P\n0.145809 0.309695 0.167905 P\n0.645809 0.190305 0.332095 P\n0.075001 0.034381 0.393332 P\n0.354290 0.129591 0.003285 P\n0.870867 0.052029 0.172983 P\n0.537000 0.997454 0.826864 O\n0.494330 0.843210 0.982923 O\n0.066194 0.890557 0.765349 O\n0.240516 0.923354 0.642072 O\n0.436313 0.900483 0.714645 O\n0.200849 0.821455 0.876992 O\n0.812636 0.946153 0.556289 O\n0.785975 0.838356 0.794272 O\n0.737977 0.739746 0.981613 O\n0.958005 0.942305 0.430788 O\n0.606030 0.917045 0.486539 O\n0.133715 0.938799 0.341655 O\n0.942413 0.728321 0.890357 O\n0.965303 0.799934 0.639700 O\n0.422842 0.877847 0.404805 O\n0.984263 0.967221 0.140280 O\n0.465303 0.700066 0.860300 O\n0.442413 0.771679 0.609643 O\n0.295630 0.984067 0.048311 O\n0.758745 0.932573 0.197067 O\n0.321011 0.881186 0.266066 O\n0.237977 0.760254 0.518387 O\n0.665799 0.783895 0.391645 O\n0.285975 0.661644 0.705728 O\n0.312636 0.553847 0.943711 O\n0.700849 0.678545 0.623008 O\n0.936313 0.599517 0.785355 O\n0.659965 0.886126 0.072696 O\n0.740516 0.576646 0.857928 O\n0.875914 0.770227 0.327104 O\n0.566194 0.609443 0.734651 O\n0.555600 0.767670 0.254498 O\n0.025485 0.857422 0.018883 O\n0.994330 0.656790 0.517077 O\n0.525485 0.642578 0.481117 O\n0.055600 0.732330 0.245502 O\n0.375914 0.729773 0.172896 O\n0.541995 0.442305 0.930788 O\n0.893970 0.417045 0.986539 O\n0.159965 0.613874 0.427304 O\n0.366285 0.438799 0.841655 O\n0.165799 0.716105 0.108355 O\n0.037000 0.502546 0.673136 O\n0.077158 0.377847 0.904805 O\n0.515737 0.467221 0.640280 O\n0.821011 0.618814 0.233934 O\n0.204370 0.484067 0.548311 O\n0.741255 0.432573 0.697067 O\n0.258745 0.567427 0.302933 O\n0.795630 0.515933 0.451689 O\n0.178989 0.381186 0.766066 O\n0.484263 0.532779 0.359720 O\n0.922842 0.622153 0.095195 O\n0.963000 0.497454 0.326864 O\n0.834201 0.283895 0.891645 O\n0.633715 0.561201 0.158345 O\n0.840035 0.386126 0.572696 O\n0.106030 0.582955 0.013461 O\n0.458005 0.557695 0.069212 O\n0.624086 0.270227 0.827104 O\n0.944400 0.267670 0.754498 O\n0.474515 0.357422 0.518883 O\n0.005670 0.343210 0.482923 O\n0.974515 0.142578 0.981117 O\n0.444400 0.232330 0.745502 O\n0.433806 0.390557 0.265349 O\n0.124086 0.229773 0.672896 O\n0.259484 0.423354 0.142072 O\n0.340035 0.113874 0.927304 O\n0.063687 0.400483 0.214645 O\n0.299151 0.321455 0.376992 O\n0.687364 0.446153 0.056289 O\n0.714025 0.338356 0.294272 O\n0.334201 0.216105 0.608355 O\n0.762023 0.239746 0.481613 O\n0.678989 0.118814 0.733934 O\n0.241255 0.067427 0.802933 O\n0.704370 0.015933 0.951689 O\n0.557587 0.228321 0.390357 O\n0.534697 0.299934 0.139700 O\n0.015737 0.032779 0.859720 O\n0.577158 0.122153 0.595195 O\n0.034697 0.200066 0.360300 O\n0.057587 0.271679 0.109643 O\n0.866285 0.061201 0.658345 O\n0.393970 0.082955 0.513461 O\n0.041995 0.057695 0.569212 O\n0.262023 0.260254 0.018387 O\n0.214025 0.161644 0.205728 O\n0.187364 0.053847 0.443711 O\n0.799151 0.178545 0.123008 O\n0.563687 0.099517 0.285355 O\n0.759484 0.076646 0.357928 O\n0.933806 0.109443 0.234651 O\n0.505670 0.156790 0.017077 O\n0.463000 0.002546 0.173136 O\n","nsites":156,"nelements":3,"elements":["Ni","P","O"],"chemical_system":"Ni-O-P","density":4.210033766198563,"density_atomic":0.09004747675069379,"volume":1732.419448375027,"volume_molar":6.68773959838203,"formula_full":"Ni36 P24 O96","formula_reduced":"Ni3(PO4)2","formula_anonymous":"A2B3C8","energy":-1124.86817524,"energy_per_atom":-7.210693431025641,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-967.44017524,"band_gap":3.1208,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":72.000637,"is_theoretical":true,"updated_at":"2021-11-28T01:36:28.785000Z","spacegroup":14},{"id":"mp-680184","created_at":"2022-09-04T14:44:16.095446Z","structure_string":"Ta52 Se104\n1.0\n12.572450 -0.000001 0.000000\n-6.286224 10.888061 0.000000\n0.000000 0.000000 27.353532\nTa Se\n52 104\ndirect\n0.460744 0.845083 0.250000 Ta\n0.715285 0.784548 0.999964 Ta\n0.847302 0.361079 0.999371 Ta\n0.153189 0.614608 0.750000 Ta\n0.152698 0.638921 0.499372 Ta\n0.921488 0.690148 0.750000 Ta\n0.784548 0.069263 0.499964 Ta\n0.638921 0.486223 0.999371 Ta\n0.152698 0.638921 0.000629 Ta\n0.361079 0.513777 0.000629 Ta\n0.930737 0.715285 0.499964 Ta\n0.845083 0.384339 0.750000 Ta\n0.076366 0.309174 0.750000 Ta\n0.930737 0.715285 0.000036 Ta\n0.486223 0.847302 0.499372 Ta\n0.615661 0.460744 0.750000 Ta\n0.215452 0.930737 0.999964 Ta\n0.638921 0.486223 0.500629 Ta\n0.231341 0.921488 0.250000 Ta\n0.539256 0.154917 0.750000 Ta\n0.069263 0.284715 0.999964 Ta\n0.784548 0.069263 0.000036 Ta\n0.309174 0.232808 0.250000 Ta\n0.923634 0.690826 0.250000 Ta\n0.215452 0.930737 0.500036 Ta\n0.767192 0.076366 0.250000 Ta\n0.000000 0.000000 0.500000 Ta\n0.232808 0.923634 0.750000 Ta\n0.846811 0.385392 0.250000 Ta\n0.847302 0.361079 0.500629 Ta\n0.385392 0.538581 0.750000 Ta\n0.000000 0.000000 0.250000 Ta\n0.768659 0.078512 0.750000 Ta\n0.154917 0.615661 0.250000 Ta\n0.538581 0.153189 0.250000 Ta\n0.284715 0.215452 0.000036 Ta\n0.384339 0.539256 0.250000 Ta\n0.614608 0.461419 0.250000 Ta\n0.513777 0.152698 0.500629 Ta\n0.000000 0.000000 0.750000 Ta\n0.069263 0.284715 0.500036 Ta\n0.513777 0.152698 0.999371 Ta\n0.078512 0.309852 0.250000 Ta\n0.361079 0.513777 0.499372 Ta\n0.309852 0.231341 0.750000 Ta\n0.715285 0.784548 0.500036 Ta\n0.284715 0.215452 0.499964 Ta\n0.000000 0.000000 0.000000 Ta\n0.461419 0.846811 0.750000 Ta\n0.486223 0.847302 0.000629 Ta\n0.690148 0.768659 0.250000 Ta\n0.690826 0.767192 0.750000 Ta\n0.196245 0.485122 0.441814 Se\n0.876062 0.825549 0.934155 Se\n0.281588 0.794384 0.688652 Se\n0.711123 0.196245 0.558186 Se\n0.102585 0.743119 0.311364 Se\n0.803755 0.514878 0.941814 Se\n0.589073 0.025366 0.811278 Se\n0.563707 0.589073 0.188722 Se\n0.196245 0.485122 0.058186 Se\n0.564135 0.593348 0.556912 Se\n0.974634 0.563707 0.688722 Se\n0.333333 0.666667 0.311703 Se\n0.333333 0.666667 0.557240 Se\n0.949488 0.123938 0.934155 Se\n0.563707 0.589073 0.311278 Se\n0.718412 0.205616 0.311348 Se\n0.174451 0.050512 0.565845 Se\n0.050932 0.870715 0.810729 Se\n0.050512 0.876062 0.434155 Se\n0.180217 0.050932 0.189271 Se\n0.123938 0.174451 0.065845 Se\n0.406652 0.970787 0.556912 Se\n0.666667 0.333333 0.688297 Se\n0.666667 0.333333 0.811703 Se\n0.029213 0.435865 0.943088 Se\n0.593348 0.029213 0.443088 Se\n0.487205 0.281588 0.188652 Se\n0.205616 0.487205 0.688652 Se\n0.485122 0.288877 0.941814 Se\n0.050932 0.870715 0.689271 Se\n0.174451 0.050512 0.934155 Se\n0.436293 0.410927 0.811278 Se\n0.025366 0.436293 0.311278 Se\n0.333333 0.666667 0.942760 Se\n0.897415 0.256881 0.688636 Se\n0.281588 0.794384 0.811348 Se\n0.974634 0.563707 0.811278 Se\n0.564135 0.593348 0.943088 Se\n0.025366 0.436293 0.188722 Se\n0.640534 0.897415 0.188636 Se\n0.589073 0.025366 0.688722 Se\n0.803755 0.514878 0.558186 Se\n0.718412 0.205616 0.188652 Se\n0.870715 0.819783 0.310729 Se\n0.876062 0.825549 0.565845 Se\n0.514878 0.711123 0.441814 Se\n0.794384 0.512795 0.311348 Se\n0.749802 0.647524 0.435806 Se\n0.406652 0.970787 0.943088 Se\n0.593348 0.029213 0.056912 Se\n0.819783 0.949068 0.689271 Se\n0.123938 0.174451 0.434155 Se\n0.512795 0.718412 0.811348 Se\n0.666667 0.333333 0.442760 Se\n0.485122 0.288877 0.558186 Se\n0.512795 0.718412 0.688652 Se\n0.435865 0.406652 0.056912 Se\n0.794384 0.512795 0.188652 Se\n0.359466 0.102585 0.688636 Se\n0.250198 0.352476 0.564194 Se\n0.050512 0.876062 0.065845 Se\n0.102585 0.743119 0.188636 Se\n0.102278 0.749802 0.935806 Se\n0.647524 0.897722 0.935806 Se\n0.205616 0.487205 0.811348 Se\n0.970787 0.564135 0.443088 Se\n0.029213 0.435865 0.556912 Se\n0.487205 0.281588 0.311348 Se\n0.897415 0.256881 0.811364 Se\n0.970787 0.564135 0.056912 Se\n0.825549 0.949488 0.065845 Se\n0.825549 0.949488 0.434155 Se\n0.436293 0.410927 0.688722 Se\n0.129285 0.180217 0.689271 Se\n0.352476 0.102278 0.435806 Se\n0.743119 0.640534 0.811364 Se\n0.180217 0.050932 0.310729 Se\n0.819783 0.949068 0.810729 Se\n0.897722 0.250198 0.064194 Se\n0.129285 0.180217 0.810729 Se\n0.514878 0.711123 0.058186 Se\n0.333333 0.666667 0.188297 Se\n0.256881 0.359466 0.311364 Se\n0.743119 0.640534 0.688636 Se\n0.711123 0.196245 0.941814 Se\n0.640534 0.897415 0.311364 Se\n0.666667 0.333333 0.057240 Se\n0.949488 0.123938 0.565845 Se\n0.949068 0.129285 0.310729 Se\n0.410927 0.974634 0.188722 Se\n0.647524 0.897722 0.564194 Se\n0.102278 0.749802 0.564194 Se\n0.250198 0.352476 0.935806 Se\n0.897722 0.250198 0.435806 Se\n0.359466 0.102585 0.811364 Se\n0.410927 0.974634 0.311278 Se\n0.288877 0.803755 0.058186 Se\n0.870715 0.819783 0.189271 Se\n0.749802 0.647524 0.064194 Se\n0.435865 0.406652 0.443088 Se\n0.949068 0.129285 0.189271 Se\n0.352476 0.102278 0.064194 Se\n0.288877 0.803755 0.441814 Se\n0.256881 0.359466 0.188636 Se\n","nsites":156,"nelements":2,"elements":["Ta","Se"],"chemical_system":"Se-Ta","density":7.814460352610975,"density_atomic":0.04166206034911782,"volume":3744.413951032627,"volume_molar":14.454735818478351,"formula_full":"Ta52 Se104","formula_reduced":"TaSe2","formula_anonymous":"AB2","energy":-1155.50367062,"energy_per_atom":-7.407074811666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1106.41567062,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0155191,"is_theoretical":false,"updated_at":"2021-11-28T01:36:26.746000Z","spacegroup":176},{"id":"mp-729062","created_at":"2022-09-04T14:45:21.498817Z","structure_string":"Mg28 Si32 O96\n1.0\n5.341044 0.000000 0.000000\n0.000000 18.281548 0.000000\n0.000000 0.000000 18.830370\nMg Si O\n28 32 96\ndirect\n0.607857 0.657415 0.124941 Mg\n0.892143 0.842585 0.624941 Mg\n0.392143 0.157415 0.875059 Mg\n0.107857 0.342585 0.375059 Mg\n0.392143 0.342585 0.875059 Mg\n0.107857 0.157415 0.375059 Mg\n0.607857 0.842585 0.124941 Mg\n0.892143 0.657415 0.624941 Mg\n0.107211 0.570943 0.124610 Mg\n0.392789 0.929057 0.624610 Mg\n0.892789 0.070943 0.875390 Mg\n0.607211 0.429057 0.375390 Mg\n0.892789 0.429057 0.875390 Mg\n0.607211 0.070943 0.375390 Mg\n0.107211 0.929057 0.124610 Mg\n0.392789 0.570943 0.624610 Mg\n0.108815 0.750000 0.126105 Mg\n0.391185 0.750000 0.626105 Mg\n0.891185 0.250000 0.873895 Mg\n0.608815 0.250000 0.373895 Mg\n0.608511 0.492537 0.125500 Mg\n0.891489 0.007463 0.625500 Mg\n0.391489 0.992537 0.874500 Mg\n0.108511 0.507463 0.374500 Mg\n0.391489 0.507463 0.874500 Mg\n0.108511 0.992537 0.374500 Mg\n0.608511 0.007463 0.125500 Mg\n0.891489 0.492537 0.625500 Mg\n0.427773 0.334379 0.231740 Si\n0.072227 0.165621 0.731740 Si\n0.572227 0.834379 0.768260 Si\n0.927773 0.665621 0.268260 Si\n0.572227 0.665621 0.768260 Si\n0.927773 0.834379 0.268260 Si\n0.427773 0.165621 0.231740 Si\n0.072227 0.334379 0.731740 Si\n0.725127 0.333450 0.017281 Si\n0.774873 0.166550 0.517281 Si\n0.274873 0.833450 0.982719 Si\n0.225127 0.666550 0.482719 Si\n0.274873 0.666550 0.982719 Si\n0.225127 0.833450 0.482719 Si\n0.725127 0.166550 0.017281 Si\n0.774873 0.333450 0.517281 Si\n0.930362 0.420506 0.227385 Si\n0.569638 0.079494 0.727385 Si\n0.069638 0.920506 0.772615 Si\n0.430362 0.579494 0.272615 Si\n0.069638 0.579494 0.772615 Si\n0.430362 0.920506 0.272615 Si\n0.930362 0.079494 0.227385 Si\n0.569638 0.420506 0.727385 Si\n0.225257 0.418315 0.024270 Si\n0.274743 0.081685 0.524270 Si\n0.774743 0.918315 0.975730 Si\n0.725257 0.581685 0.475730 Si\n0.774743 0.581685 0.975730 Si\n0.725257 0.918315 0.475730 Si\n0.225257 0.081685 0.024270 Si\n0.274743 0.418315 0.524270 Si\n0.056328 0.338229 0.818386 O\n0.443672 0.161771 0.318386 O\n0.943672 0.838229 0.181614 O\n0.556328 0.661771 0.681614 O\n0.943672 0.661771 0.181614 O\n0.556328 0.838229 0.681614 O\n0.056328 0.161771 0.818386 O\n0.443672 0.338229 0.318386 O\n0.269595 0.661900 0.069430 O\n0.230405 0.838100 0.569430 O\n0.730405 0.161900 0.930570 O\n0.769595 0.338100 0.430570 O\n0.730405 0.338100 0.930570 O\n0.769595 0.161900 0.430570 O\n0.269595 0.838100 0.069430 O\n0.230405 0.661900 0.569430 O\n0.435363 0.574480 0.185350 O\n0.064637 0.925520 0.685350 O\n0.564637 0.074480 0.814650 O\n0.935363 0.425520 0.314650 O\n0.564637 0.425520 0.814650 O\n0.935363 0.074480 0.314650 O\n0.435363 0.925520 0.185350 O\n0.064637 0.574480 0.685350 O\n0.776155 0.573857 0.063286 O\n0.723845 0.926143 0.563286 O\n0.223845 0.073857 0.936714 O\n0.276155 0.426143 0.436714 O\n0.223845 0.426143 0.936714 O\n0.276155 0.073857 0.436714 O\n0.776155 0.926143 0.063286 O\n0.723845 0.573857 0.563286 O\n0.462212 0.750000 0.171569 O\n0.037788 0.750000 0.671569 O\n0.537788 0.250000 0.828431 O\n0.962212 0.250000 0.328431 O\n0.244439 0.250000 0.920685 O\n0.255561 0.250000 0.420685 O\n0.755561 0.750000 0.079315 O\n0.744439 0.750000 0.579315 O\n0.923170 0.497369 0.185660 O\n0.576830 0.002631 0.685660 O\n0.076830 0.997369 0.814340 O\n0.423170 0.502631 0.314340 O\n0.076830 0.502631 0.814340 O\n0.423170 0.997369 0.314340 O\n0.923170 0.002631 0.185660 O\n0.576830 0.497369 0.685660 O\n0.292390 0.491903 0.067700 O\n0.207610 0.008097 0.567700 O\n0.707610 0.991903 0.932300 O\n0.792390 0.508097 0.432300 O\n0.707610 0.508097 0.932300 O\n0.792390 0.991903 0.432300 O\n0.292390 0.008097 0.067700 O\n0.207610 0.491903 0.567700 O\n0.657017 0.384908 0.198438 O\n0.842983 0.115092 0.698438 O\n0.342983 0.884908 0.801562 O\n0.157017 0.615092 0.301562 O\n0.342983 0.615092 0.801562 O\n0.157017 0.884908 0.301562 O\n0.657017 0.115092 0.198438 O\n0.842983 0.384908 0.698438 O\n0.944756 0.387797 0.049198 O\n0.555244 0.112203 0.549198 O\n0.055244 0.887797 0.950802 O\n0.444756 0.612203 0.450802 O\n0.055244 0.612203 0.950802 O\n0.444756 0.887797 0.450802 O\n0.944756 0.112203 0.049198 O\n0.555244 0.387797 0.549198 O\n0.163054 0.132479 0.202454 O\n0.336946 0.367521 0.702454 O\n0.836946 0.632479 0.797546 O\n0.663054 0.867521 0.297546 O\n0.836946 0.867521 0.797546 O\n0.663054 0.632479 0.297546 O\n0.163054 0.367521 0.202454 O\n0.336946 0.132479 0.702454 O\n0.450518 0.359873 0.046797 O\n0.049482 0.140127 0.546797 O\n0.549482 0.859873 0.953203 O\n0.950518 0.640127 0.453203 O\n0.549482 0.640127 0.953203 O\n0.950518 0.859873 0.453203 O\n0.450518 0.140127 0.046797 O\n0.049482 0.359873 0.546797 O\n0.458480 0.250000 0.204293 O\n0.041520 0.250000 0.704293 O\n0.541520 0.750000 0.795707 O\n0.958480 0.750000 0.295707 O\n0.776711 0.250000 0.044605 O\n0.723289 0.250000 0.544605 O\n0.223289 0.750000 0.955395 O\n0.276711 0.750000 0.455395 O\n","nsites":156,"nelements":3,"elements":["Mg","Si","O"],"chemical_system":"Mg-O-Si","density":2.813452714446362,"density_atomic":0.08484507188071996,"volume":1838.6453867269238,"volume_molar":7.097808542688571,"formula_full":"Mg28 Si32 O96","formula_reduced":"Mg7(SiO3)8","formula_anonymous":"A7B8C24","energy":-1174.68103201,"energy_per_atom":-7.530006615448719,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1108.72903201,"band_gap":0.2745000000000002,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":8.4224886,"is_theoretical":false,"updated_at":"2021-11-28T01:37:05.428000Z","spacegroup":62},{"id":"mp-1202508","created_at":"2022-09-04T14:39:38.899364Z","structure_string":"Co4 Re12 H60 N20 O60\n1.0\n8.132458 0.000000 0.000000\n0.000000 13.349064 0.000000\n-7.973650 0.000000 17.822779\nCo Re H N O\n4 12 60 20 60\ndirect\n0.510908 0.249535 0.640309 Co\n0.510908 0.250465 0.140309 Co\n0.489092 0.750465 0.359691 Co\n0.489092 0.749535 0.859691 Co\n0.806503 0.338874 0.937108 Re\n0.806503 0.161126 0.437108 Re\n0.193497 0.661126 0.062892 Re\n0.193497 0.838874 0.562892 Re\n0.210549 0.368284 0.834484 Re\n0.210549 0.131716 0.334484 Re\n0.789451 0.631716 0.165516 Re\n0.789451 0.868284 0.665516 Re\n0.002621 0.028586 0.880678 Re\n0.002621 0.471414 0.380678 Re\n0.997379 0.971414 0.119322 Re\n0.997379 0.528586 0.619322 Re\n0.307644 0.145571 0.528195 H\n0.307644 0.354429 0.028195 H\n0.692356 0.854429 0.471805 H\n0.692356 0.645571 0.971805 H\n0.441015 0.071320 0.596623 H\n0.441015 0.428680 0.096623 H\n0.558985 0.928680 0.403377 H\n0.558985 0.571320 0.903377 H\n0.523704 0.130266 0.541922 H\n0.523704 0.369734 0.041922 H\n0.476296 0.869734 0.458078 H\n0.476296 0.630266 0.958078 H\n0.778060 0.198121 0.614416 H\n0.778060 0.301879 0.114416 H\n0.221940 0.801879 0.385584 H\n0.221940 0.698121 0.885584 H\n0.810239 0.163602 0.702316 H\n0.810239 0.336398 0.202316 H\n0.189761 0.836398 0.297684 H\n0.189761 0.663602 0.797684 H\n0.843566 0.282244 0.684462 H\n0.843566 0.217756 0.184462 H\n0.156434 0.717756 0.315538 H\n0.156434 0.782244 0.815538 H\n0.562612 0.434922 0.678663 H\n0.562612 0.065078 0.178663 H\n0.437388 0.565078 0.321337 H\n0.437388 0.934922 0.821337 H\n0.715170 0.363420 0.744580 H\n0.715170 0.136580 0.244580 H\n0.284830 0.636580 0.255420 H\n0.284830 0.863420 0.755420 H\n0.501042 0.368783 0.736980 H\n0.501042 0.131217 0.236980 H\n0.498958 0.631217 0.263020 H\n0.498958 0.868783 0.763020 H\n0.241833 0.362082 0.616395 H\n0.241833 0.137918 0.116395 H\n0.758167 0.637918 0.383605 H\n0.758167 0.862082 0.883605 H\n0.218190 0.247755 0.648429 H\n0.218190 0.252245 0.148429 H\n0.781810 0.752245 0.351571 H\n0.781810 0.747755 0.851571 H\n0.177218 0.262555 0.557924 H\n0.177218 0.237445 0.057924 H\n0.822782 0.737445 0.442076 H\n0.822782 0.762555 0.942076 H\n0.567609 0.401893 0.573012 H\n0.567609 0.098107 0.073012 H\n0.432391 0.598107 0.426988 H\n0.432391 0.901893 0.926988 H\n0.374581 0.349035 0.514641 H\n0.374581 0.150965 0.014641 H\n0.625419 0.650965 0.485359 H\n0.625419 0.849035 0.985359 H\n0.572987 0.300973 0.525704 H\n0.572987 0.199027 0.025704 H\n0.427013 0.699027 0.474296 H\n0.427013 0.800973 0.974296 H\n0.437441 0.136785 0.568249 N\n0.437441 0.363215 0.068249 N\n0.562559 0.863215 0.431751 N\n0.562559 0.636785 0.931751 N\n0.765192 0.219868 0.662675 N\n0.765192 0.280132 0.162675 N\n0.234808 0.780132 0.337325 N\n0.234808 0.719868 0.837325 N\n0.581269 0.367991 0.707288 N\n0.581269 0.132009 0.207288 N\n0.418731 0.632009 0.292712 N\n0.418731 0.867991 0.792712 N\n0.257365 0.285549 0.611764 N\n0.257365 0.214451 0.111764 N\n0.742635 0.714451 0.388236 N\n0.742635 0.785549 0.888236 N\n0.504255 0.334869 0.553573 N\n0.504255 0.165131 0.053573 N\n0.495745 0.665131 0.446427 N\n0.495745 0.834869 0.946427 N\n0.734181 0.244624 0.869616 O\n0.734181 0.255376 0.369616 O\n0.265819 0.755376 0.130384 O\n0.265819 0.744624 0.630384 O\n0.720392 0.315939 0.005379 O\n0.720392 0.184061 0.505379 O\n0.279608 0.684061 0.994621 O\n0.279608 0.815939 0.494621 O\n0.043714 0.338045 0.980929 O\n0.043714 0.161955 0.480929 O\n0.956286 0.661955 0.019071 O\n0.956286 0.838045 0.519071 O\n0.727282 0.454610 0.892944 O\n0.727282 0.045390 0.392944 O\n0.272718 0.545390 0.107056 O\n0.272718 0.954610 0.607056 O\n0.974131 0.355591 0.792573 O\n0.974131 0.144409 0.292573 O\n0.025869 0.644409 0.207427 O\n0.025869 0.855591 0.707427 O\n0.294125 0.361067 0.764483 O\n0.294125 0.138933 0.264483 O\n0.705875 0.638933 0.235517 O\n0.705875 0.861067 0.735517 O\n0.270932 0.483360 0.881193 O\n0.270932 0.016640 0.381193 O\n0.729068 0.516640 0.118807 O\n0.729068 0.983360 0.618807 O\n0.307194 0.272379 0.899801 O\n0.307194 0.227621 0.399801 O\n0.692806 0.727621 0.100199 O\n0.692806 0.772379 0.600199 O\n0.128653 0.100662 0.960331 O\n0.128653 0.399338 0.460331 O\n0.871347 0.899338 0.039669 O\n0.871347 0.600662 0.539669 O\n0.981142 0.092038 0.798954 O\n0.981142 0.407962 0.298954 O\n0.018858 0.907962 0.201046 O\n0.018858 0.592038 0.701046 O\n0.789215 0.999740 0.878508 O\n0.789215 0.500260 0.378508 O\n0.210785 0.000260 0.121492 O\n0.210785 0.499740 0.621492 O\n0.119092 0.915737 0.886263 O\n0.119092 0.584263 0.386263 O\n0.880908 0.084263 0.113737 O\n0.880908 0.415737 0.613737 O\n0.512121 0.177349 0.708744 O\n0.512121 0.322651 0.208744 O\n0.487879 0.822651 0.291256 O\n0.487879 0.677349 0.791256 O\n0.810776 0.599151 0.802499 O\n0.810776 0.900849 0.302499 O\n0.189224 0.400849 0.197501 O\n0.189224 0.099151 0.697501 O\n0.475045 0.063660 0.890833 O\n0.475045 0.436340 0.390833 O\n0.524955 0.936340 0.109167 O\n0.524955 0.563660 0.609167 O\n","nsites":156,"nelements":5,"elements":["Co","Re","H","N","O"],"chemical_system":"Co-H-N-O-Re","density":3.23618629117372,"density_atomic":0.08062626323771663,"volume":1934.8534055218852,"volume_molar":7.469204844883432,"formula_full":"Co4 Re12 H60 N20 O60","formula_reduced":"CoRe3H15(NO3)5","formula_anonymous":"AB3C5D15E15","energy":-969.42615765,"energy_per_atom":-6.214270241346155,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-914.43415765,"band_gap":0.0103,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":36.4356587,"is_theoretical":false,"updated_at":"2021-11-28T01:34:29.912000Z","spacegroup":14},{"id":"mp-684037","created_at":"2022-09-04T14:46:29.507769Z","structure_string":"K58 Na2 Hg96\n1.0\n17.405627 0.000000 0.000000\n0.000000 17.405627 0.000000\n0.000000 0.000000 17.405627\nK Na Hg\n58 2 96\ndirect\n0.500000 0.000000 0.500000 K\n0.295492 0.867584 0.000000 K\n0.867584 0.000000 0.704508 K\n0.687427 0.312573 0.687427 K\n0.204508 0.500000 0.367584 K\n0.187427 0.812573 0.187427 K\n0.187427 0.812573 0.812573 K\n0.312573 0.312573 0.687427 K\n0.795492 0.500000 0.632416 K\n0.000000 0.704508 0.132416 K\n0.500000 0.500000 0.000000 K\n0.704508 0.132416 0.000000 K\n0.000000 0.295492 0.867584 K\n0.312573 0.687427 0.687427 K\n0.000000 0.750000 0.500000 K\n0.867584 0.000000 0.295492 K\n0.632416 0.204508 0.500000 K\n0.250000 0.000000 0.500000 K\n0.000000 0.500000 0.750000 K\n0.812573 0.187427 0.812573 K\n0.000000 0.500000 0.500000 K\n0.812573 0.187427 0.187427 K\n0.500000 0.750000 0.000000 K\n0.187427 0.187427 0.812573 K\n0.132416 0.000000 0.295492 K\n0.687427 0.687427 0.312573 K\n0.500000 0.000000 0.250000 K\n0.500000 0.632416 0.795492 K\n0.250000 0.500000 0.000000 K\n0.500000 0.000000 0.750000 K\n0.312573 0.687427 0.312573 K\n0.632416 0.795492 0.500000 K\n0.500000 0.367584 0.795492 K\n0.295492 0.132416 0.000000 K\n0.500000 0.367584 0.204508 K\n0.500000 0.250000 0.000000 K\n0.132416 0.000000 0.704508 K\n0.704508 0.867584 0.000000 K\n0.000000 0.250000 0.500000 K\n0.000000 0.295492 0.132416 K\n0.187427 0.187427 0.187427 K\n0.500000 0.000000 0.000000 K\n0.000000 0.500000 0.250000 K\n0.000000 0.704508 0.867584 K\n0.500000 0.632416 0.204508 K\n0.687427 0.687427 0.687427 K\n0.812573 0.812573 0.812573 K\n0.687427 0.312573 0.312573 K\n0.795492 0.500000 0.367584 K\n0.750000 0.000000 0.500000 K\n0.812573 0.812573 0.187427 K\n0.000000 0.000000 0.500000 K\n0.312573 0.312573 0.312573 K\n0.000000 0.500000 0.000000 K\n0.204508 0.500000 0.632416 K\n0.750000 0.500000 0.000000 K\n0.367584 0.795492 0.500000 K\n0.367584 0.204508 0.500000 K\n0.000000 0.000000 0.000000 Na\n0.500000 0.500000 0.500000 Na\n0.000000 0.091628 0.841968 Hg\n0.403668 0.172774 0.828549 Hg\n0.903668 0.671451 0.672774 Hg\n0.903668 0.328549 0.327226 Hg\n0.672774 0.096332 0.671451 Hg\n0.500000 0.341968 0.408372 Hg\n0.500000 0.341968 0.591628 Hg\n0.827226 0.828549 0.596332 Hg\n0.327226 0.903668 0.671451 Hg\n0.328549 0.672774 0.903668 Hg\n0.341968 0.408372 0.500000 Hg\n0.596332 0.827226 0.828549 Hg\n0.658032 0.591628 0.500000 Hg\n0.828549 0.596332 0.172774 Hg\n0.000000 0.908372 0.841968 Hg\n0.500000 0.815047 0.664333 Hg\n0.815047 0.664333 0.500000 Hg\n0.596332 0.827226 0.171451 Hg\n0.096332 0.671451 0.327226 Hg\n0.596332 0.172774 0.171451 Hg\n0.000000 0.091628 0.158032 Hg\n0.671451 0.327226 0.903668 Hg\n0.596332 0.172774 0.828549 Hg\n0.096332 0.671451 0.672774 Hg\n0.000000 0.164333 0.684953 Hg\n0.828549 0.596332 0.827226 Hg\n0.327226 0.096332 0.671451 Hg\n0.408372 0.500000 0.658032 Hg\n0.903668 0.328549 0.672774 Hg\n0.171451 0.596332 0.172774 Hg\n0.403668 0.827226 0.828549 Hg\n0.591628 0.500000 0.341968 Hg\n0.096332 0.328549 0.672774 Hg\n0.684953 0.000000 0.164333 Hg\n0.172774 0.828549 0.596332 Hg\n0.171451 0.596332 0.827226 Hg\n0.315047 0.000000 0.164333 Hg\n0.184953 0.335667 0.500000 Hg\n0.403668 0.827226 0.171451 Hg\n0.671451 0.672774 0.903668 Hg\n0.664333 0.500000 0.815047 Hg\n0.328549 0.327226 0.903668 Hg\n0.184953 0.664333 0.500000 Hg\n0.658032 0.408372 0.500000 Hg\n0.671451 0.327226 0.096332 Hg\n0.903668 0.671451 0.327226 Hg\n0.671451 0.672774 0.096332 Hg\n0.672774 0.903668 0.671451 Hg\n0.000000 0.908372 0.158032 Hg\n0.091628 0.841968 0.000000 Hg\n0.158032 0.000000 0.091628 Hg\n0.664333 0.500000 0.184953 Hg\n0.835667 0.684953 0.000000 Hg\n0.828549 0.403668 0.827226 Hg\n0.091628 0.158032 0.000000 Hg\n0.408372 0.500000 0.341968 Hg\n0.841968 0.000000 0.091628 Hg\n0.335667 0.500000 0.815047 Hg\n0.500000 0.815047 0.335667 Hg\n0.815047 0.335667 0.500000 Hg\n0.672774 0.903668 0.328549 Hg\n0.827226 0.828549 0.403668 Hg\n0.908372 0.158032 0.000000 Hg\n0.328549 0.327226 0.096332 Hg\n0.827226 0.171451 0.596332 Hg\n0.684953 0.000000 0.835667 Hg\n0.096332 0.328549 0.327226 Hg\n0.827226 0.171451 0.403668 Hg\n0.500000 0.184953 0.664333 Hg\n0.500000 0.658032 0.591628 Hg\n0.327226 0.903668 0.328549 Hg\n0.328549 0.672774 0.096332 Hg\n0.835667 0.315047 0.000000 Hg\n0.591628 0.500000 0.658032 Hg\n0.164333 0.684953 0.000000 Hg\n0.171451 0.403668 0.827226 Hg\n0.828549 0.403668 0.172774 Hg\n0.341968 0.591628 0.500000 Hg\n0.172774 0.171451 0.596332 Hg\n0.500000 0.658032 0.408372 Hg\n0.172774 0.828549 0.403668 Hg\n0.500000 0.184953 0.335667 Hg\n0.403668 0.172774 0.171451 Hg\n0.000000 0.835667 0.315047 Hg\n0.000000 0.164333 0.315047 Hg\n0.335667 0.500000 0.184953 Hg\n0.164333 0.315047 0.000000 Hg\n0.327226 0.096332 0.328549 Hg\n0.172774 0.171451 0.403668 Hg\n0.672774 0.096332 0.328549 Hg\n0.315047 0.000000 0.835667 Hg\n0.908372 0.841968 0.000000 Hg\n0.000000 0.835667 0.684953 Hg\n0.171451 0.403668 0.172774 Hg\n0.841968 0.000000 0.908372 Hg\n0.158032 0.000000 0.908372 Hg\n","nsites":156,"nelements":3,"elements":["K","Na","Hg"],"chemical_system":"Hg-K-Na","density":6.7926101087928,"density_atomic":0.029583910578065486,"volume":5273.136544553501,"volume_molar":20.35613494743666,"formula_full":"K58 Na2 Hg96","formula_reduced":"K29NaHg48","formula_anonymous":"AB29C48","energy":-135.77760397,"energy_per_atom":-0.8703692562179487,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-135.77760397,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0008373,"is_theoretical":false,"updated_at":"2021-11-28T01:37:40.282000Z","spacegroup":223},{"id":"mp-651882","created_at":"2022-09-04T14:46:13.020477Z","structure_string":"Yb12 P36 O108\n1.0\n20.522927 0.000000 0.000000\n0.000000 10.318920 0.000000\n0.000000 1.503823 11.499254\nYb P O\n12 36 108\ndirect\n0.657637 0.981961 0.499124 Yb\n0.324389 0.019666 0.999488 Yb\n0.675611 0.980334 0.000512 Yb\n0.824389 0.480334 0.000512 Yb\n0.000000 0.000000 0.000000 Yb\n0.842363 0.481961 0.499124 Yb\n0.157637 0.518039 0.500876 Yb\n0.342363 0.018039 0.500876 Yb\n0.000000 0.000000 0.500000 Yb\n0.500000 0.500000 0.000000 Yb\n0.500000 0.500000 0.500000 Yb\n0.175611 0.519666 0.999488 Yb\n0.221148 0.822102 0.355955 P\n0.052139 0.531161 0.238019 P\n0.552139 0.968839 0.761981 P\n0.438751 0.810791 0.860770 P\n0.061249 0.310791 0.860770 P\n0.561249 0.189209 0.139230 P\n0.721148 0.677898 0.644045 P\n0.456928 0.181361 0.679727 P\n0.375751 0.324129 0.852518 P\n0.389511 0.480885 0.254071 P\n0.208409 0.191198 0.167055 P\n0.624249 0.675871 0.147482 P\n0.447861 0.031161 0.238019 P\n0.124249 0.824129 0.852518 P\n0.276610 0.504504 0.737625 P\n0.778852 0.177898 0.644045 P\n0.708409 0.308802 0.832945 P\n0.610489 0.519115 0.745929 P\n0.278852 0.322102 0.355955 P\n0.110489 0.980885 0.254071 P\n0.043072 0.681361 0.679727 P\n0.875751 0.175871 0.147482 P\n0.889511 0.019115 0.745929 P\n0.223390 0.004504 0.737625 P\n0.947861 0.468839 0.761981 P\n0.938751 0.689209 0.139230 P\n0.113849 0.192769 0.653390 P\n0.886151 0.807231 0.346610 P\n0.386151 0.692769 0.653390 P\n0.543072 0.818639 0.320273 P\n0.613849 0.307231 0.346610 P\n0.776610 0.995496 0.262375 P\n0.791591 0.808802 0.832945 P\n0.956928 0.318639 0.320273 P\n0.723390 0.495496 0.262375 P\n0.291591 0.691198 0.167055 P\n0.911830 0.458229 0.651347 O\n0.481155 0.296843 0.600348 O\n0.891397 0.765685 0.217850 O\n0.588170 0.958229 0.651347 O\n0.762174 0.570318 0.606281 O\n0.035467 0.213138 0.956523 O\n0.685477 0.763689 0.550321 O\n0.758124 0.962413 0.144808 O\n0.879959 0.689776 0.436090 O\n0.412833 0.489487 0.375479 O\n0.983527 0.608572 0.751739 O\n0.314523 0.236311 0.449679 O\n0.088170 0.541771 0.348653 O\n0.766899 0.772327 0.708922 O\n0.828439 0.119047 0.745702 O\n0.994527 0.638034 0.232256 O\n0.683428 0.378826 0.337332 O\n0.097499 0.426107 0.895240 O\n0.060307 0.098934 0.633977 O\n0.837816 0.260568 0.057299 O\n0.120041 0.310224 0.563910 O\n0.305173 0.813645 0.087583 O\n0.671561 0.619047 0.745702 O\n0.805173 0.686355 0.912417 O\n0.171561 0.880953 0.254298 O\n0.777265 0.529649 0.339234 O\n0.620041 0.189776 0.436090 O\n0.237826 0.429682 0.393719 O\n0.140108 0.121694 0.202481 O\n0.083792 0.583532 0.627330 O\n0.439693 0.598934 0.633977 O\n0.580893 0.771315 0.212779 O\n0.582790 0.571539 0.106782 O\n0.062072 0.943932 0.166828 O\n0.916208 0.416468 0.372670 O\n0.316572 0.621174 0.662668 O\n0.391397 0.734315 0.782150 O\n0.733101 0.272327 0.708922 O\n0.964533 0.786862 0.043477 O\n0.516473 0.108572 0.751739 O\n0.464533 0.713138 0.956523 O\n0.222735 0.470351 0.660766 O\n0.183428 0.121174 0.662668 O\n0.087167 0.989487 0.375479 O\n0.909752 0.455038 0.873150 O\n0.608603 0.265685 0.217850 O\n0.328439 0.380953 0.254298 O\n0.245663 0.593299 0.126770 O\n0.859892 0.878306 0.797519 O\n0.185477 0.736311 0.449679 O\n0.162184 0.739432 0.942701 O\n0.254337 0.093299 0.126770 O\n0.694827 0.186355 0.912417 O\n0.587167 0.510513 0.624521 O\n0.562072 0.556068 0.833172 O\n0.917210 0.071539 0.106782 O\n0.662184 0.760568 0.057299 O\n0.902501 0.573893 0.104760 O\n0.194827 0.313645 0.087583 O\n0.590248 0.955038 0.873150 O\n0.402501 0.926107 0.895240 O\n0.437928 0.443932 0.166828 O\n0.816572 0.878826 0.337332 O\n0.670784 0.613592 0.252256 O\n0.754337 0.406701 0.873230 O\n0.258124 0.537587 0.855192 O\n0.170784 0.886408 0.747744 O\n0.505473 0.138034 0.232256 O\n0.411830 0.041771 0.348653 O\n0.082790 0.928461 0.893218 O\n0.583792 0.916468 0.372670 O\n0.741876 0.462413 0.144808 O\n0.814523 0.263689 0.550321 O\n0.329216 0.386408 0.747744 O\n0.745663 0.906701 0.873230 O\n0.262174 0.929682 0.393719 O\n0.722735 0.029649 0.339234 O\n0.417210 0.428461 0.893218 O\n0.090248 0.544962 0.126850 O\n0.737826 0.070318 0.606281 O\n0.266899 0.727673 0.291078 O\n0.829216 0.113592 0.252256 O\n0.080893 0.728685 0.787221 O\n0.937928 0.056068 0.833172 O\n0.241876 0.037587 0.855192 O\n0.277265 0.970351 0.660766 O\n0.409752 0.044962 0.126850 O\n0.108603 0.234315 0.782150 O\n0.416208 0.083532 0.627330 O\n0.640108 0.378306 0.797519 O\n0.981155 0.203157 0.399652 O\n0.379959 0.810224 0.563910 O\n0.518845 0.703157 0.399652 O\n0.018845 0.796843 0.600348 O\n0.233101 0.227673 0.291078 O\n0.016473 0.391428 0.248261 O\n0.005473 0.361966 0.767744 O\n0.912833 0.010513 0.624521 O\n0.535467 0.286862 0.043477 O\n0.337816 0.239432 0.942701 O\n0.919107 0.271315 0.212779 O\n0.483527 0.891428 0.248261 O\n0.939693 0.901066 0.366023 O\n0.494527 0.861966 0.767744 O\n0.597499 0.073893 0.104760 O\n0.359892 0.621694 0.202481 O\n0.560307 0.401066 0.366023 O\n0.419107 0.228685 0.787221 O\n","nsites":156,"nelements":3,"elements":["Yb","P","O"],"chemical_system":"O-P-Yb","density":3.3544726627904127,"density_atomic":0.06405918154140133,"volume":2435.2480978730187,"volume_molar":9.40090181468819,"formula_full":"Yb12 P36 O108","formula_reduced":"Yb(PO3)3","formula_anonymous":"AB3C9","energy":-1175.25918471,"energy_per_atom":-7.5337127225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1101.06318471,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":12.0294184,"is_theoretical":false,"updated_at":"2021-11-28T01:37:26.165000Z","spacegroup":14},{"id":"mp-1020947","created_at":"2022-09-04T14:46:12.932548Z","structure_string":"Y12 P36 O108\n1.0\n20.314216 0.000000 0.000000\n0.000000 10.254972 0.000000\n0.000000 1.556858 11.378137\nY P O\n12 36 108\ndirect\n0.176760 0.474074 0.497459 Y\n0.676760 0.025926 0.502541 Y\n0.823240 0.525926 0.502541 Y\n0.323240 0.974074 0.497459 Y\n0.654580 0.017641 0.999972 Y\n0.154580 0.482359 0.000028 Y\n0.345420 0.982359 0.000028 Y\n0.845420 0.517641 0.999972 Y\n0.000000 0.000000 0.500000 Y\n0.500000 0.500000 0.500000 Y\n0.000000 0.000000 0.000000 Y\n0.500000 0.500000 0.000000 Y\n0.551617 0.030815 0.729753 P\n0.051617 0.469185 0.270247 P\n0.448383 0.969185 0.270247 P\n0.948383 0.530815 0.729753 P\n0.541148 0.182504 0.178459 P\n0.041148 0.317496 0.821541 P\n0.458852 0.817496 0.821541 P\n0.958852 0.682504 0.178459 P\n0.375376 0.677595 0.653680 P\n0.875376 0.822405 0.346320 P\n0.624624 0.322405 0.346320 P\n0.124624 0.177595 0.653680 P\n0.273420 0.491250 0.761493 P\n0.773420 0.008750 0.238507 P\n0.726580 0.508750 0.238507 P\n0.226580 0.991250 0.761493 P\n0.117185 0.807658 0.853523 P\n0.617185 0.692342 0.146477 P\n0.882815 0.192342 0.146477 P\n0.382815 0.307658 0.853523 P\n0.065372 0.691263 0.639652 P\n0.565372 0.808737 0.360348 P\n0.934628 0.308737 0.360348 P\n0.434628 0.191263 0.639652 P\n0.208591 0.802465 0.323628 P\n0.708591 0.697535 0.676372 P\n0.791409 0.197535 0.676372 P\n0.291409 0.302465 0.323628 P\n0.778297 0.823472 0.866338 P\n0.278297 0.676528 0.133662 P\n0.221703 0.176528 0.133662 P\n0.721703 0.323472 0.866338 P\n0.888478 0.978377 0.753488 P\n0.388478 0.521623 0.246512 P\n0.111522 0.021623 0.246512 P\n0.611522 0.478377 0.753488 P\n0.587842 0.048517 0.615376 O\n0.087842 0.451483 0.384624 O\n0.412158 0.951483 0.384624 O\n0.912158 0.548517 0.615376 O\n0.589671 0.037780 0.840417 O\n0.089671 0.462220 0.159583 O\n0.410329 0.962220 0.159583 O\n0.910329 0.537780 0.840417 O\n0.513435 0.307504 0.115381 O\n0.013435 0.192496 0.884619 O\n0.486565 0.692496 0.884619 O\n0.986565 0.807504 0.115381 O\n0.572496 0.087107 0.107681 O\n0.072496 0.412893 0.892319 O\n0.427504 0.912893 0.892319 O\n0.927504 0.587107 0.107681 O\n0.425498 0.582125 0.620040 O\n0.925498 0.917875 0.379960 O\n0.574502 0.417875 0.379960 O\n0.074502 0.082125 0.620040 O\n0.335362 0.754916 0.558640 O\n0.835362 0.745084 0.441360 O\n0.664638 0.245084 0.441360 O\n0.164638 0.254916 0.558640 O\n0.257372 0.463875 0.639226 O\n0.757372 0.036125 0.360774 O\n0.742628 0.536125 0.360774 O\n0.242628 0.963875 0.639226 O\n0.217420 0.523719 0.836956 O\n0.717420 0.976281 0.163044 O\n0.782580 0.476281 0.163044 O\n0.282580 0.023719 0.836956 O\n0.067776 0.910141 0.875409 O\n0.567776 0.589859 0.124591 O\n0.932224 0.089859 0.124591 O\n0.432224 0.410141 0.875409 O\n0.121147 0.688983 0.944644 O\n0.621147 0.811017 0.055356 O\n0.878853 0.311017 0.055356 O\n0.378853 0.188983 0.944644 O\n0.104464 0.577732 0.606967 O\n0.604464 0.922268 0.393033 O\n0.895536 0.422268 0.393033 O\n0.395536 0.077732 0.606967 O\n0.040160 0.792594 0.543336 O\n0.540160 0.707406 0.456664 O\n0.959840 0.207406 0.456664 O\n0.459840 0.292594 0.543336 O\n0.485300 0.109145 0.262615 O\n0.985300 0.390855 0.737385 O\n0.514700 0.890855 0.737385 O\n0.014700 0.609145 0.262615 O\n0.593116 0.212942 0.275985 O\n0.093116 0.287058 0.724015 O\n0.406884 0.787058 0.724015 O\n0.906884 0.712942 0.275985 O\n0.327554 0.606615 0.755589 O\n0.827554 0.893385 0.244411 O\n0.672446 0.393385 0.244411 O\n0.172446 0.106615 0.755589 O\n0.189850 0.869387 0.838064 O\n0.689850 0.630613 0.161936 O\n0.810150 0.130613 0.161936 O\n0.310150 0.369387 0.838064 O\n0.108911 0.767527 0.724534 O\n0.608911 0.732473 0.275466 O\n0.891089 0.232473 0.275466 O\n0.391089 0.267527 0.724534 O\n0.493680 0.137902 0.727663 O\n0.993680 0.362098 0.272337 O\n0.506320 0.862098 0.272337 O\n0.006320 0.637902 0.727663 O\n0.193117 0.678248 0.403141 O\n0.693117 0.821752 0.596859 O\n0.806883 0.321752 0.596859 O\n0.306883 0.178248 0.403141 O\n0.256651 0.897221 0.364837 O\n0.756651 0.602779 0.635163 O\n0.743349 0.102779 0.635163 O\n0.243349 0.397221 0.364837 O\n0.740519 0.935351 0.905361 O\n0.240519 0.564649 0.094639 O\n0.259481 0.064649 0.094639 O\n0.759481 0.435351 0.905361 O\n0.814951 0.731823 0.956848 O\n0.314951 0.768177 0.043152 O\n0.185049 0.268177 0.043152 O\n0.685049 0.231823 0.956848 O\n0.932147 0.948339 0.655500 O\n0.432147 0.551661 0.344500 O\n0.067853 0.051661 0.344500 O\n0.567853 0.448339 0.655500 O\n0.916212 0.973314 0.874989 O\n0.416212 0.526686 0.125011 O\n0.083788 0.026686 0.125011 O\n0.583788 0.473314 0.874989 O\n0.229465 0.766817 0.197156 O\n0.729465 0.733183 0.802844 O\n0.770535 0.233183 0.802844 O\n0.270535 0.266817 0.197156 O\n0.826462 0.879454 0.758373 O\n0.326462 0.620546 0.241627 O\n0.173538 0.120546 0.241627 O\n0.673538 0.379454 0.758373 O\n0.140940 0.876704 0.286647 O\n0.640940 0.623296 0.713353 O\n0.859060 0.123296 0.713353 O\n0.359060 0.376704 0.286647 O\n","nsites":156,"nelements":3,"elements":["Y","P","O"],"chemical_system":"O-P-Y","density":2.7390798514792967,"density_atomic":0.06581409213118045,"volume":2370.3130279311804,"volume_molar":9.15022993555345,"formula_full":"Y12 P36 O108","formula_reduced":"Y(PO3)3","formula_anonymous":"AB3C9","energy":-1276.4277723999996,"energy_per_atom":-8.182229310256409,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1202.2317724,"band_gap":5.8611,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:37:25.361000Z","spacegroup":14},{"id":"mp-765147","created_at":"2022-09-04T14:43:55.302039Z","structure_string":"Cr8 H84 I28 N24 O12\n1.0\n8.409587 0.000000 0.000000\n0.000000 11.595352 0.000000\n0.000000 0.000000 27.320371\nCr H I N O\n8 84 28 24 12\ndirect\n0.250000 0.765942 0.104787 Cr\n0.250000 0.891574 0.189334 Cr\n0.750000 0.391574 0.310666 Cr\n0.750000 0.265942 0.395213 Cr\n0.250000 0.734058 0.604787 Cr\n0.250000 0.608426 0.689334 Cr\n0.750000 0.108426 0.810666 Cr\n0.750000 0.234058 0.895213 Cr\n0.250000 0.787921 0.006118 H\n0.347806 0.894632 0.033234 H\n0.152194 0.894632 0.033234 H\n0.078406 0.616577 0.051190 H\n0.421594 0.616577 0.051190 H\n0.540129 0.685641 0.089785 H\n0.959871 0.685641 0.089785 H\n0.072320 0.579393 0.109543 H\n0.427680 0.579393 0.109543 H\n0.509157 0.891640 0.130119 H\n0.990843 0.891640 0.130119 H\n0.152257 0.096028 0.168764 H\n0.347743 0.096028 0.168764 H\n0.250000 0.652868 0.194524 H\n0.250000 0.110700 0.221860 H\n0.534548 0.907028 0.229899 H\n0.965452 0.907028 0.229899 H\n0.903638 0.431734 0.226157 H\n0.596362 0.431734 0.226157 H\n0.559531 0.297842 0.245011 H\n0.940469 0.297842 0.245011 H\n0.059531 0.797842 0.254989 H\n0.440469 0.797842 0.254989 H\n0.096362 0.931734 0.273843 H\n0.403638 0.931734 0.273843 H\n0.034548 0.407028 0.270101 H\n0.465452 0.407028 0.270101 H\n0.750000 0.610700 0.278140 H\n0.750000 0.152868 0.305476 H\n0.652257 0.596028 0.331236 H\n0.847743 0.596028 0.331236 H\n0.009157 0.391640 0.369881 H\n0.490843 0.391640 0.369881 H\n0.572320 0.079393 0.390457 H\n0.927680 0.079393 0.390457 H\n0.040129 0.185641 0.410215 H\n0.459871 0.185641 0.410215 H\n0.578406 0.116577 0.448810 H\n0.921594 0.116577 0.448810 H\n0.652194 0.394632 0.466766 H\n0.847806 0.394632 0.466766 H\n0.750000 0.287921 0.493882 H\n0.250000 0.712079 0.506118 H\n0.152194 0.605368 0.533234 H\n0.347806 0.605368 0.533234 H\n0.078406 0.883423 0.551190 H\n0.421594 0.883423 0.551190 H\n0.540129 0.814359 0.589785 H\n0.959871 0.814359 0.589785 H\n0.072320 0.920607 0.609543 H\n0.427680 0.920607 0.609543 H\n0.509157 0.608360 0.630119 H\n0.990843 0.608360 0.630119 H\n0.152257 0.403972 0.668764 H\n0.347743 0.403972 0.668764 H\n0.250000 0.847132 0.694524 H\n0.250000 0.389300 0.721860 H\n0.534548 0.592972 0.729899 H\n0.965452 0.592972 0.729899 H\n0.596362 0.068266 0.726157 H\n0.903638 0.068266 0.726157 H\n0.559531 0.202158 0.745011 H\n0.940469 0.202158 0.745011 H\n0.059531 0.702158 0.754989 H\n0.440469 0.702158 0.754989 H\n0.096362 0.568266 0.773843 H\n0.403638 0.568266 0.773843 H\n0.034548 0.092972 0.770101 H\n0.465452 0.092972 0.770101 H\n0.750000 0.889300 0.778140 H\n0.750000 0.347132 0.805476 H\n0.652257 0.903972 0.831236 H\n0.847743 0.903972 0.831236 H\n0.009157 0.108360 0.869881 H\n0.490843 0.108360 0.869881 H\n0.572320 0.420607 0.890457 H\n0.927680 0.420607 0.890457 H\n0.040129 0.314359 0.910215 H\n0.459871 0.314359 0.910215 H\n0.578406 0.383423 0.948810 H\n0.921594 0.383423 0.948810 H\n0.652194 0.105368 0.966766 H\n0.847806 0.105368 0.966766 H\n0.750000 0.212079 0.993882 H\n0.750000 0.664790 0.188400 I\n0.250000 0.164790 0.311600 I\n0.750000 0.835210 0.688400 I\n0.250000 0.335210 0.811600 I\n0.750000 0.874936 0.034787 I\n0.750000 0.445681 0.038003 I\n0.250000 0.258587 0.057517 I\n0.750000 0.269919 0.113170 I\n0.250000 0.386073 0.150918 I\n0.750000 0.088195 0.192154 I\n0.250000 0.588195 0.307846 I\n0.750000 0.886073 0.349082 I\n0.250000 0.769919 0.386830 I\n0.750000 0.758587 0.442483 I\n0.250000 0.945681 0.461997 I\n0.250000 0.374936 0.465213 I\n0.750000 0.625064 0.534787 I\n0.750000 0.054319 0.538003 I\n0.250000 0.241413 0.557517 I\n0.750000 0.230081 0.613170 I\n0.250000 0.113927 0.650918 I\n0.750000 0.411805 0.692154 I\n0.250000 0.911805 0.807846 I\n0.750000 0.613927 0.849082 I\n0.250000 0.730081 0.886830 I\n0.750000 0.741413 0.942483 I\n0.250000 0.554319 0.961997 I\n0.250000 0.125064 0.965213 I\n0.250000 0.842249 0.035693 N\n0.070294 0.648762 0.086122 N\n0.429706 0.648762 0.086122 N\n0.250000 0.069927 0.188119 N\n0.073493 0.881555 0.243643 N\n0.426507 0.881555 0.243643 N\n0.573493 0.381555 0.256357 N\n0.926507 0.381555 0.256357 N\n0.750000 0.569927 0.311881 N\n0.570294 0.148762 0.413878 N\n0.929706 0.148762 0.413878 N\n0.750000 0.342249 0.464307 N\n0.250000 0.657751 0.535693 N\n0.070294 0.851238 0.586122 N\n0.429706 0.851238 0.586122 N\n0.250000 0.430073 0.688119 N\n0.073493 0.618445 0.743643 N\n0.426507 0.618445 0.743643 N\n0.573493 0.118445 0.756357 N\n0.926507 0.118445 0.756357 N\n0.750000 0.930073 0.811881 N\n0.570294 0.351238 0.913878 N\n0.929706 0.351238 0.913878 N\n0.750000 0.157751 0.964307 N\n0.106897 0.892836 0.129860 O\n0.393103 0.892836 0.129860 O\n0.250000 0.723600 0.175228 O\n0.750000 0.223600 0.324772 O\n0.606897 0.392836 0.370140 O\n0.893103 0.392836 0.370140 O\n0.106897 0.607164 0.629860 O\n0.393103 0.607164 0.629860 O\n0.250000 0.776400 0.675228 O\n0.750000 0.276400 0.824772 O\n0.606897 0.107164 0.870140 O\n0.893103 0.107164 0.870140 O\n","nsites":156,"nelements":5,"elements":["Cr","H","I","N","O"],"chemical_system":"Cr-H-I-N-O","density":2.8560765221323328,"density_atomic":0.0585570784816338,"volume":2664.067334727582,"volume_molar":10.284223387081754,"formula_full":"Cr8 H84 I28 N24 O12","formula_reduced":"Cr2H21I7(N2O)3","formula_anonymous":"A2B3C6D7E21","energy":-779.6324608699999,"energy_per_atom":-4.997643979935897,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-736.12046087,"band_gap":2.2596,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":24.001481,"is_theoretical":false,"updated_at":"2021-11-28T01:36:23.302000Z","spacegroup":62},{"id":"mp-1212295","created_at":"2022-09-04T14:47:24.750334Z","structure_string":"Mn48 Al108\n1.0\n0.000000 -12.406774 0.000000\n-14.743460 0.000000 0.000000\n0.000000 0.000000 -12.486358\nMn Al\n48 108\ndirect\n0.936879 0.874594 0.840825 Mn\n0.063121 0.125406 0.159175 Mn\n0.063121 0.625406 0.340825 Mn\n0.436879 0.125406 0.159175 Mn\n0.936879 0.374594 0.659175 Mn\n0.563121 0.874594 0.840825 Mn\n0.563121 0.374594 0.659175 Mn\n0.436879 0.625406 0.340825 Mn\n0.750000 0.667099 0.655381 Mn\n0.250000 0.332900 0.344619 Mn\n0.250000 0.832901 0.155381 Mn\n0.750000 0.167100 0.844619 Mn\n0.750000 0.457480 0.352771 Mn\n0.250000 0.542520 0.647229 Mn\n0.250000 0.042520 0.852771 Mn\n0.750000 0.957480 0.147229 Mn\n0.750000 0.776361 0.478039 Mn\n0.250000 0.223639 0.521961 Mn\n0.250000 0.723639 0.978039 Mn\n0.750000 0.276361 0.021961 Mn\n0.750000 0.944276 0.754879 Mn\n0.250000 0.055724 0.245121 Mn\n0.250000 0.555724 0.254879 Mn\n0.750000 0.444276 0.745121 Mn\n0.750000 0.946321 0.544045 Mn\n0.250000 0.053679 0.455955 Mn\n0.250000 0.553679 0.044045 Mn\n0.750000 0.446321 0.955955 Mn\n0.750000 0.767025 0.826559 Mn\n0.250000 0.232975 0.173441 Mn\n0.250000 0.732975 0.326559 Mn\n0.750000 0.267025 0.673441 Mn\n0.442572 0.822498 0.650957 Mn\n0.557428 0.177502 0.349043 Mn\n0.557428 0.677502 0.150957 Mn\n0.942572 0.177502 0.349043 Mn\n0.442572 0.322498 0.849043 Mn\n0.057428 0.822498 0.650957 Mn\n0.057428 0.322498 0.849043 Mn\n0.942572 0.677502 0.150957 Mn\n0.938984 0.682367 0.540732 Mn\n0.061016 0.317633 0.459268 Mn\n0.061016 0.817633 0.040732 Mn\n0.438984 0.317633 0.459268 Mn\n0.938984 0.182367 0.959268 Mn\n0.561016 0.682367 0.540732 Mn\n0.561016 0.182367 0.959268 Mn\n0.438984 0.817633 0.040732 Mn\n0.851848 0.817618 0.653152 Al\n0.148152 0.182382 0.346848 Al\n0.148152 0.682382 0.153152 Al\n0.351848 0.182382 0.346848 Al\n0.851848 0.317618 0.846848 Al\n0.648152 0.817618 0.653152 Al\n0.648152 0.317618 0.846848 Al\n0.351848 0.682382 0.153152 Al\n0.750000 0.904253 0.338402 Al\n0.250000 0.095747 0.661598 Al\n0.250000 0.595747 0.838402 Al\n0.750000 0.404253 0.161598 Al\n0.932973 0.978321 0.653949 Al\n0.067027 0.021679 0.346051 Al\n0.067027 0.521679 0.153949 Al\n0.432973 0.021679 0.346051 Al\n0.932973 0.478321 0.846051 Al\n0.567027 0.978321 0.653949 Al\n0.567027 0.478321 0.846051 Al\n0.432973 0.521679 0.153949 Al\n0.932566 0.693946 0.766417 Al\n0.067434 0.306054 0.233583 Al\n0.067434 0.806054 0.266417 Al\n0.432566 0.306054 0.233583 Al\n0.932566 0.193946 0.733583 Al\n0.567434 0.693946 0.766417 Al\n0.567434 0.193946 0.733583 Al\n0.432566 0.806054 0.266417 Al\n0.377121 0.664338 0.663186 Al\n0.622879 0.335662 0.336814 Al\n0.622879 0.835662 0.163186 Al\n0.877121 0.335662 0.336814 Al\n0.377121 0.164338 0.836814 Al\n0.122879 0.664338 0.663186 Al\n0.122879 0.164338 0.836814 Al\n0.877121 0.835662 0.163186 Al\n0.371711 0.947629 0.541079 Al\n0.628289 0.052371 0.458921 Al\n0.628289 0.552371 0.041079 Al\n0.871711 0.052371 0.458921 Al\n0.371711 0.447629 0.958921 Al\n0.128289 0.947629 0.541079 Al\n0.128289 0.447629 0.958921 Al\n0.871711 0.552371 0.041079 Al\n0.377284 0.949033 0.763010 Al\n0.622716 0.050967 0.236990 Al\n0.622716 0.550967 0.263010 Al\n0.877284 0.050967 0.236990 Al\n0.377284 0.449033 0.736990 Al\n0.122716 0.949033 0.763010 Al\n0.122716 0.449033 0.736990 Al\n0.877284 0.550967 0.263010 Al\n0.933741 0.866638 0.469483 Al\n0.066259 0.133362 0.530517 Al\n0.066259 0.633362 0.969483 Al\n0.433741 0.133362 0.530517 Al\n0.933741 0.366638 0.030517 Al\n0.566259 0.866638 0.469483 Al\n0.566259 0.366638 0.030517 Al\n0.433741 0.633362 0.969483 Al\n0.750000 0.897092 0.954156 Al\n0.250000 0.102908 0.045844 Al\n0.250000 0.602908 0.454156 Al\n0.750000 0.397092 0.545844 Al\n0.919493 0.477599 0.449135 Al\n0.080507 0.522401 0.550865 Al\n0.080507 0.022401 0.949135 Al\n0.419493 0.522401 0.550865 Al\n0.919493 0.977599 0.050865 Al\n0.580507 0.477599 0.449135 Al\n0.580507 0.977599 0.050865 Al\n0.419493 0.022401 0.949135 Al\n0.382366 0.777166 0.842755 Al\n0.617634 0.222834 0.157245 Al\n0.617634 0.722834 0.342755 Al\n0.882366 0.222834 0.157245 Al\n0.382366 0.277166 0.657245 Al\n0.117634 0.777166 0.842755 Al\n0.117634 0.277166 0.657245 Al\n0.882366 0.722834 0.342755 Al\n0.750000 0.682175 0.155975 Al\n0.250000 0.317825 0.844025 Al\n0.250000 0.817825 0.655975 Al\n0.750000 0.182175 0.344025 Al\n0.880024 0.740494 0.973081 Al\n0.119976 0.259506 0.026919 Al\n0.119976 0.759506 0.473081 Al\n0.380024 0.259506 0.026919 Al\n0.880024 0.240494 0.526919 Al\n0.619976 0.740494 0.973081 Al\n0.619976 0.240494 0.526919 Al\n0.380024 0.759506 0.473081 Al\n0.750000 0.597415 0.849945 Al\n0.250000 0.402585 0.150055 Al\n0.250000 0.902585 0.349945 Al\n0.750000 0.097415 0.650055 Al\n0.750000 0.603918 0.463823 Al\n0.250000 0.396082 0.536177 Al\n0.250000 0.896082 0.963823 Al\n0.750000 0.103918 0.036177 Al\n0.883154 0.541709 0.648322 Al\n0.116846 0.458291 0.351678 Al\n0.116846 0.958291 0.148322 Al\n0.383154 0.458291 0.351678 Al\n0.883154 0.041709 0.851678 Al\n0.616846 0.541709 0.648322 Al\n0.616846 0.041709 0.851678 Al\n0.383154 0.958291 0.148322 Al\n","nsites":156,"nelements":2,"elements":["Mn","Al"],"chemical_system":"Al-Mn","density":4.035792086649246,"density_atomic":0.06830154516245837,"volume":2283.989324530606,"volume_molar":8.816990517090149,"formula_full":"Mn48 Al108","formula_reduced":"Mn4Al9","formula_anonymous":"A4B9","energy":-880.59764651,"energy_per_atom":-5.644856708397436,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-880.59764651,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":60.0580876,"is_theoretical":true,"updated_at":"2021-11-28T01:38:11.411000Z","spacegroup":62}]}