{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_magnetic&page=90","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-is_magnetic&page=88","results":[{"id":"mp-755055","created_at":"2022-09-04T14:47:10.759290Z","structure_string":"Zr4 Cr4 O12\n1.0\n4.953036 0.000014 0.000010\n0.000016 5.382382 0.000023\n0.000019 0.000040 9.349989\nZr Cr O\n4 4 12\ndirect\n0.047097 0.953069 0.749996 Zr\n0.452919 0.453053 0.749996 Zr\n0.547084 0.546952 0.250004 Zr\n0.952910 0.046933 0.250002 Zr\n0.999997 0.499999 0.500001 Cr\n0.499991 0.999994 0.500001 Cr\n0.999987 0.500001 0.999997 Cr\n0.500016 0.000001 0.999994 Cr\n0.184520 0.375541 0.250000 O\n0.315473 0.875544 0.250001 O\n0.684521 0.124465 0.749999 O\n0.815484 0.624455 0.749998 O\n0.210777 0.218149 0.601151 O\n0.210782 0.218159 0.898855 O\n0.289219 0.718150 0.601154 O\n0.289222 0.718152 0.898855 O\n0.710779 0.281842 0.101145 O\n0.710780 0.281846 0.398850 O\n0.789217 0.781847 0.101147 O\n0.789224 0.781846 0.398853 O\n","nsites":20,"nelements":3,"elements":["Zr","Cr","O"],"chemical_system":"Cr-O-Zr","density":5.095437039969209,"density_atomic":0.08023666955259133,"volume":249.26258918175745,"volume_molar":7.505471991272983,"formula_full":"Zr4 Cr4 O12","formula_reduced":"ZrCrO3","formula_anonymous":"ABC3","energy":-192.00054543,"energy_per_atom":-9.6000272715,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-175.76054543,"band_gap":1.3886000000000005,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":0.0,"is_theoretical":true,"updated_at":"2021-11-28T01:37:56.721000Z","spacegroup":62},{"id":"mp-1204322","created_at":"2022-09-04T14:47:10.764084Z","structure_string":"Ni2 P2 H30 O22\n1.0\n6.125397 0.000000 0.000000\n0.000000 7.124370 0.000000\n0.000000 0.000000 11.313138\nNi P H O\n2 2 30 22\ndirect\n0.382632 0.000000 0.596385 Ni\n0.617368 0.500000 0.096385 Ni\n0.003088 0.500000 0.730126 P\n0.996912 0.000000 0.230126 P\n0.828118 0.000000 0.558443 H\n0.171882 0.500000 0.058443 H\n0.718934 0.000000 0.428197 H\n0.281066 0.500000 0.928197 H\n0.008082 0.112726 0.715361 H\n0.008082 0.887274 0.715361 H\n0.991918 0.387274 0.215361 H\n0.991918 0.612726 0.215361 H\n0.385143 0.314845 0.734032 H\n0.385143 0.685155 0.734032 H\n0.614857 0.185155 0.234032 H\n0.614857 0.814845 0.234032 H\n0.632315 0.251022 0.717857 H\n0.632315 0.748978 0.717857 H\n0.367685 0.248978 0.217857 H\n0.367685 0.751022 0.217857 H\n0.215056 0.194726 0.403111 H\n0.215056 0.805274 0.403111 H\n0.784944 0.305274 0.903111 H\n0.784944 0.694726 0.903111 H\n0.182753 0.307846 0.523116 H\n0.182753 0.692154 0.523116 H\n0.817247 0.192154 0.023116 H\n0.817247 0.807846 0.023116 H\n0.866663 0.500000 0.545029 H\n0.133337 0.000000 0.045029 H\n0.554375 0.389684 0.472111 H\n0.554375 0.610316 0.472111 H\n0.445625 0.110316 0.972111 H\n0.445625 0.889684 0.972111 H\n0.688305 0.000000 0.514386 O\n0.311695 0.500000 0.014386 O\n0.052252 0.000000 0.668341 O\n0.947748 0.500000 0.168341 O\n0.479485 0.206837 0.709512 O\n0.479485 0.793163 0.709512 O\n0.520515 0.293163 0.209512 O\n0.520515 0.706837 0.209512 O\n0.281024 0.217855 0.483455 O\n0.281024 0.782145 0.483455 O\n0.718976 0.282145 0.983455 O\n0.718976 0.717855 0.983455 O\n0.019136 0.500000 0.586037 O\n0.980864 0.000000 0.086037 O\n0.239905 0.500000 0.773818 O\n0.760095 0.000000 0.273818 O\n0.882215 0.680315 0.766483 O\n0.882215 0.319685 0.766483 O\n0.117785 0.819685 0.266483 O\n0.117785 0.180315 0.266483 O\n0.649181 0.500000 0.481092 O\n0.350819 0.000000 0.981092 O\n","nsites":56,"nelements":4,"elements":["Ni","P","H","O"],"chemical_system":"H-Ni-O-P","density":1.8887781391872527,"density_atomic":0.11342903426914303,"volume":493.7007562554388,"volume_molar":5.309170441944112,"formula_full":"Ni2 P2 H30 O22","formula_reduced":"NiPH15O11","formula_anonymous":"ABC11D15","energy":-314.82558011000003,"energy_per_atom":-5.621885359107144,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-294.62958011,"band_gap":5.0997,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":3.9972662,"is_theoretical":false,"updated_at":"2021-11-28T01:37:54.203000Z","spacegroup":31},{"id":"mp-999067","created_at":"2022-09-04T14:47:10.776698Z","structure_string":"Ti2 Co1 Ge1\n1.0\n0.000000 3.054423 3.054423\n3.054423 0.000000 3.054423\n3.054423 3.054423 0.000000\nTi Co Ge\n2 1 1\ndirect\n0.000000 0.000000 0.000000 Ti\n0.250000 0.250000 0.250000 Ti\n0.500000 0.500000 0.500000 Co\n0.750000 0.750000 0.750000 Ge\n","nsites":4,"nelements":3,"elements":["Ti","Co","Ge"],"chemical_system":"Co-Ge-Ti","density":6.62284728080925,"density_atomic":0.07018470061328154,"volume":56.99247791965436,"volume_molar":8.580418107333765,"formula_full":"Ti2 Co1 Ge1","formula_reduced":"Ti2CoGe","formula_anonymous":"ABC2","energy":-28.62578327,"energy_per_atom":-7.1564458175,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-28.62578327,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":3.0051304,"is_theoretical":true,"updated_at":"2021-11-28T01:37:53.986000Z","spacegroup":216},{"id":"mp-1096585","created_at":"2022-09-04T14:47:10.976630Z","structure_string":"Li1 Mg2 Ir1\n1.0\n-5.443543 5.646810 7.960396\n5.443543 -5.646810 7.960396\n5.443543 5.646810 -7.960396\nLi Mg Ir\n1 2 1\ndirect\n0.000000 0.000000 0.000000 Li\n0.000000 0.268372 0.268372 Mg\n0.000000 0.731628 0.731628 Mg\n0.000000 0.500000 0.500000 Ir\n","nsites":4,"nelements":3,"elements":["Li","Mg","Ir"],"chemical_system":"Ir-Li-Mg","density":0.420353642921845,"density_atomic":0.004086772799601136,"volume":978.767403069335,"volume_molar":147.35687681457978,"formula_full":"Li1 Mg2 Ir1","formula_reduced":"LiMg2Ir","formula_anonymous":"ABC2","energy":-6.79459369,"energy_per_atom":-1.6986484225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-6.79459369,"band_gap":0.0756000000000001,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9916676,"is_theoretical":true,"updated_at":"2021-11-28T01:37:59.691000Z","spacegroup":71},{"id":"mp-753068","created_at":"2022-09-04T14:47:10.991653Z","structure_string":"Li2 Fe4 O2 F10\n1.0\n8.603537 2.831052 0.000000\n-8.603537 2.831052 0.000000\n0.000000 2.830931 4.635751\nLi Fe O F\n2 4 2 10\ndirect\n0.455495 0.544505 0.500000 Li\n0.222538 0.777462 0.000000 Li\n0.962732 0.037268 0.500000 Fe\n0.622315 0.377685 0.500000 Fe\n0.288761 0.711239 0.500000 Fe\n0.041547 0.958453 0.000000 Fe\n0.265046 0.188571 0.569624 O\n0.811429 0.734954 0.430376 O\n0.448994 0.035145 0.530577 F\n0.395869 0.141843 0.935538 F\n0.184586 0.256555 0.064815 F\n0.858157 0.604131 0.064462 F\n0.091480 0.512924 0.899434 F\n0.137697 0.377221 0.497376 F\n0.964855 0.551006 0.469423 F\n0.622779 0.862303 0.502624 F\n0.487076 0.908520 0.100566 F\n0.743445 0.815414 0.935185 F\n","nsites":18,"nelements":4,"elements":["Li","Fe","O","F"],"chemical_system":"F-Fe-Li-O","density":3.3769015678282894,"density_atomic":0.07970719602148493,"volume":225.82653635373313,"volume_molar":7.555328829252434,"formula_full":"Li2 Fe4 O2 F10","formula_reduced":"LiFe2OF5","formula_anonymous":"ABC2D5","energy":-111.57757153,"energy_per_atom":-6.198753973888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-96.55957153,"band_gap":1.733,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":20.0034118,"is_theoretical":true,"updated_at":"2021-11-28T01:37:59.621000Z","spacegroup":5},{"id":"mp-1213304","created_at":"2022-09-04T14:47:10.993840Z","structure_string":"Cs2 Gd2 Mo4 O16\n1.0\n5.376345 5.474147 0.000000\n-5.376345 5.474147 0.000000\n0.000000 5.155125 5.926115\nCs Gd Mo O\n2 2 4 16\ndirect\n0.197228 0.802772 0.750000 Cs\n0.802772 0.197228 0.250000 Cs\n0.770457 0.229543 0.750000 Gd\n0.229543 0.770457 0.250000 Gd\n0.694313 0.692471 0.766269 Mo\n0.305687 0.307529 0.233731 Mo\n0.307529 0.305687 0.733731 Mo\n0.692471 0.694313 0.266269 Mo\n0.617804 0.757643 0.567009 O\n0.382196 0.242357 0.432991 O\n0.242357 0.382196 0.932991 O\n0.757643 0.617804 0.067009 O\n0.382899 0.072391 0.872386 O\n0.617101 0.927609 0.127614 O\n0.927609 0.617101 0.627614 O\n0.072391 0.382899 0.372386 O\n0.582714 0.369551 0.969358 O\n0.417286 0.630449 0.030642 O\n0.630449 0.417286 0.530642 O\n0.369551 0.582714 0.469358 O\n0.788381 0.944827 0.698451 O\n0.211619 0.055173 0.301549 O\n0.055173 0.211619 0.801549 O\n0.944827 0.788381 0.198451 O\n","nsites":24,"nelements":4,"elements":["Cs","Gd","Mo","O"],"chemical_system":"Cs-Gd-Mo-O","density":5.808006512219975,"density_atomic":0.06880303339788135,"volume":348.82182971803434,"volume_molar":8.752725661344808,"formula_full":"Cs2 Gd2 Mo4 O16","formula_reduced":"CsGd(MoO4)2","formula_anonymous":"ABC2D8","energy":-212.24826392,"energy_per_atom":-8.843677663333333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-188.44826392,"band_gap":2.9428,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9998488,"is_theoretical":true,"updated_at":"2021-11-28T01:37:56.892000Z","spacegroup":15},{"id":"mp-867741","created_at":"2022-09-04T14:47:08.957561Z","structure_string":"Li4 Cu4 F16\n1.0\n1.924709 7.467621 0.000000\n-1.924709 7.467621 0.000000\n0.000000 6.270668 10.455488\nLi Cu F\n4 4 16\ndirect\n0.198464 0.198464 0.832656 Li\n0.657555 0.657555 0.657668 Li\n0.345624 0.345624 0.337947 Li\n0.805948 0.805948 0.166877 Li\n0.036158 0.036158 0.132456 Cu\n0.137945 0.137945 0.360736 Cu\n0.862446 0.862446 0.639026 Cu\n0.965103 0.965103 0.867377 Cu\n0.073530 0.073530 0.262200 F\n0.106969 0.106969 0.738629 F\n0.196167 0.196167 0.465892 F\n0.280156 0.280156 0.216916 F\n0.171765 0.171765 0.004744 F\n0.521671 0.521671 0.146375 F\n0.348684 0.348684 0.656379 F\n0.651963 0.651963 0.343989 F\n0.474881 0.474881 0.857839 F\n0.829953 0.829953 0.997281 F\n0.719472 0.719472 0.781499 F\n0.806056 0.806056 0.532242 F\n0.002449 0.002449 0.998752 F\n0.892420 0.892420 0.259341 F\n0.000675 0.000675 0.500904 F\n0.922017 0.922017 0.742275 F\n","nsites":24,"nelements":3,"elements":["Li","Cu","F"],"chemical_system":"Cu-F-Li","density":3.23718551136896,"density_atomic":0.07985269770430715,"volume":300.553402577224,"volume_molar":7.541562067570791,"formula_full":"Li4 Cu4 F16","formula_reduced":"LiCuF4","formula_anonymous":"ABC4","energy":-106.4575709,"energy_per_atom":-4.435732120833333,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-99.0655709,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.0893794,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.193000Z","spacegroup":8},{"id":"mp-850808","created_at":"2022-09-04T14:47:10.785649Z","structure_string":"Li6 Co8 O16\n1.0\n2.894907 5.012749 -0.000885\n-2.894787 1.669978 4.924869\n5.771233 -3.331971 4.911286\nLi Co O\n6 8 16\ndirect\n0.500032 0.000012 0.999972 Li\n0.999954 0.499983 0.500026 Li\n0.249906 0.749971 0.251020 Li\n0.750100 0.250018 0.748976 Li\n0.750093 0.749992 0.251045 Li\n0.249895 0.249990 0.748960 Li\n0.500033 0.499982 0.000000 Co\n0.999962 0.000007 0.499994 Co\n0.752756 0.246492 0.253350 Co\n0.247279 0.753492 0.746625 Co\n0.247286 0.246476 0.253473 Co\n0.752728 0.753547 0.746543 Co\n0.500023 0.000037 0.499995 Co\n0.999994 0.499978 0.000006 Co\n0.500259 0.013592 0.258942 O\n0.000294 0.516518 0.757463 O\n0.499726 0.986402 0.741060 O\n0.999716 0.483508 0.242542 O\n0.999910 0.012359 0.264968 O\n0.500078 0.513675 0.772174 O\n0.240920 0.226219 0.492716 O\n0.737566 0.723184 0.992375 O\n0.240916 0.773835 0.507396 O\n0.737754 0.276765 0.007696 O\n0.759038 0.226162 0.492685 O\n0.262279 0.723244 0.992227 O\n0.759027 0.773784 0.507265 O\n0.262473 0.276816 0.007649 O\n0.999946 0.987681 0.735032 O\n0.500056 0.486279 0.227825 O\n","nsites":30,"nelements":3,"elements":["Li","Co","O"],"chemical_system":"Co-Li-O","density":4.481303255722997,"density_atomic":0.10526707929675401,"volume":284.9893831995496,"volume_molar":5.720820602444222,"formula_full":"Li6 Co8 O16","formula_reduced":"Li3(CoO2)4","formula_anonymous":"A3B4C8","energy":-194.67951038,"energy_per_atom":-6.489317012666667,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-170.58351038,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":2.0000517,"is_theoretical":true,"updated_at":"2021-11-28T01:37:58.321000Z","spacegroup":166},{"id":"mp-759591","created_at":"2022-09-04T14:47:10.799589Z","structure_string":"Sr20 V15 O49\n1.0\n-4.386878 4.386878 14.179666\n4.386878 -4.386878 14.179666\n4.386878 4.386878 -14.179666\nSr V O\n20 15 49\ndirect\n0.241776 0.033338 0.413281 Sr\n0.828495 0.241776 0.208437 Sr\n0.033338 0.620057 0.791563 Sr\n0.696820 0.098248 0.200891 Sr\n0.432743 0.432743 0.000000 Sr\n0.300095 0.300095 0.000000 Sr\n0.510934 0.305285 0.411693 Sr\n0.377867 0.172083 0.413555 Sr\n0.099241 0.510934 0.205649 Sr\n0.893593 0.099241 0.588307 Sr\n0.495929 0.696820 0.598572 Sr\n0.620057 0.828495 0.586719 Sr\n0.098248 0.897356 0.401428 Sr\n0.897356 0.495929 0.799109 Sr\n0.305285 0.893593 0.794351 Sr\n0.172083 0.758528 0.794215 Sr\n0.964313 0.377867 0.205785 Sr\n0.567737 0.567737 0.000000 Sr\n0.702269 0.702269 0.000000 Sr\n0.758528 0.964313 0.586445 Sr\n0.992054 0.992054 0.000000 V\n0.059322 0.257086 0.597198 V\n0.200709 0.401054 0.601858 V\n0.462125 0.059322 0.802237 V\n0.598851 0.200709 0.799655 V\n0.149427 0.149427 0.000000 V\n0.257086 0.659888 0.197763 V\n0.799196 0.598851 0.398142 V\n0.401054 0.799196 0.200345 V\n0.659888 0.462125 0.402802 V\n0.742258 0.339846 0.803974 V\n0.339846 0.535872 0.597587 V\n0.858741 0.858741 0.000000 V\n0.535872 0.938285 0.196026 V\n0.938285 0.742258 0.402413 V\n0.099511 0.191424 0.280809 O\n0.500648 0.000648 0.500000 O\n0.000648 0.500648 0.500000 O\n0.129916 0.322786 0.584705 O\n0.271506 0.160237 0.705497 O\n0.545211 0.129916 0.807130 O\n0.400389 0.297284 0.699128 O\n0.818702 0.099511 0.908087 O\n0.566009 0.271506 0.111268 O\n0.326377 0.039576 0.097289 O\n0.605419 0.016110 0.203371 O\n0.965560 0.064299 0.307111 O\n0.701261 0.400389 0.103106 O\n0.297284 0.598156 0.896894 O\n0.160237 0.454740 0.888732 O\n0.211731 0.211731 0.000000 O\n0.229088 0.326377 0.286801 O\n0.064299 0.757188 0.098739 O\n0.454740 0.566009 0.294503 O\n0.738081 0.545211 0.415295 O\n0.598156 0.701261 0.300872 O\n0.637079 0.137079 0.500000 O\n0.587169 0.390696 0.397999 O\n0.992698 0.189171 0.602001 O\n0.862392 0.362392 0.500000 O\n0.191424 0.910615 0.091913 O\n0.189171 0.587169 0.196473 O\n0.322786 0.738081 0.192870 O\n0.016110 0.812740 0.410691 O\n0.137079 0.637079 0.500000 O\n0.402048 0.605419 0.589309 O\n0.757188 0.658449 0.692889 O\n0.268894 0.469142 0.603504 O\n0.812740 0.402048 0.796629 O\n0.362392 0.862392 0.500000 O\n0.910615 0.818702 0.719191 O\n0.533561 0.440529 0.696867 O\n0.665390 0.268894 0.799752 O\n0.942287 0.229088 0.902711 O\n0.390696 0.992698 0.803527 O\n0.039576 0.942287 0.713199 O\n0.836694 0.533561 0.093033 O\n0.440529 0.743661 0.906967 O\n0.931298 0.931298 0.000000 O\n0.658449 0.965560 0.901261 O\n0.787311 0.787311 0.000000 O\n0.469142 0.865638 0.200248 O\n0.865638 0.665390 0.396496 O\n0.743661 0.836694 0.303133 O\n","nsites":84,"nelements":3,"elements":["Sr","V","O"],"chemical_system":"O-Sr-V","density":5.021006927398754,"density_atomic":0.07695594578492218,"volume":1091.5335929307485,"volume_molar":7.825439215354177,"formula_full":"Sr20 V15 O49","formula_reduced":"Sr20V15O49","formula_anonymous":"A15B20C49","energy":-659.90776541,"energy_per_atom":-7.856044826309524,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-600.74476541,"band_gap":0.4006999999999996,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":17.0015759,"is_theoretical":true,"updated_at":"2021-11-28T01:37:54.355000Z","spacegroup":79},{"id":"mp-760317","created_at":"2022-09-04T14:47:10.812233Z","structure_string":"Li3 V3 Cr3 P6 O24 F6\n1.0\n5.163064 0.000000 0.000000\n-2.032744 7.043418 0.000000\n-0.902910 -0.804103 14.606046\nLi V Cr P O F\n3 3 3 6 24 6\ndirect\n0.069538 0.327430 0.145997 Li\n0.401225 0.658175 0.478149 Li\n0.932327 0.674120 0.853026 Li\n0.999756 0.000033 0.999770 V\n0.333423 0.328113 0.334855 V\n0.666063 0.666651 0.666374 V\n0.004656 0.003156 0.500574 Cr\n0.326987 0.329044 0.832068 Cr\n0.671627 0.669875 0.167039 Cr\n0.270401 0.945745 0.706683 P\n0.062141 0.387067 0.626637 P\n0.400207 0.716669 0.962902 P\n0.599055 0.282841 0.036982 P\n0.932701 0.614237 0.371167 P\n0.729892 0.051385 0.294266 P\n0.092436 0.776629 0.440016 O\n0.233024 0.867431 0.954136 O\n0.251973 0.995615 0.607020 O\n0.079212 0.336929 0.726430 O\n0.106602 0.467780 0.381935 O\n0.239481 0.557600 0.892832 O\n0.011363 0.163211 0.261913 O\n0.449560 0.802364 0.713240 O\n0.343337 0.496522 0.593668 O\n0.404032 0.655727 0.061035 O\n0.583789 0.889222 0.225882 O\n0.690644 0.807485 0.932355 O\n0.308967 0.192431 0.068019 O\n0.415656 0.111789 0.773522 O\n0.594194 0.343303 0.938964 O\n0.642961 0.526076 0.402131 O\n0.556769 0.199806 0.289234 O\n0.989527 0.836734 0.740088 O\n0.759979 0.442348 0.107165 O\n0.883761 0.531123 0.620597 O\n0.928521 0.665922 0.271654 O\n0.746015 0.993206 0.392650 O\n0.767325 0.132933 0.046371 O\n0.917280 0.221340 0.559865 O\n0.035489 0.154025 0.894549 F\n0.369893 0.486297 0.224873 F\n0.298083 0.177132 0.440263 F\n0.700742 0.821524 0.557180 F\n0.630148 0.511508 0.775956 F\n0.962816 0.845903 0.105476 F\n","nsites":45,"nelements":6,"elements":["Li","V","Cr","P","O","F"],"chemical_system":"Cr-F-Li-O-P-V","density":3.168324610553301,"density_atomic":0.08472057181533899,"volume":531.1578880520797,"volume_molar":7.108239039186547,"formula_full":"Li3 V3 Cr3 P6 O24 F6","formula_reduced":"LiVCrP2(O4F)2","formula_anonymous":"ABCD2E2F8","energy":-347.33266593,"energy_per_atom":-7.7185036873333335,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-316.97566593,"band_gap":0.9908,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":11.9989327,"is_theoretical":true,"updated_at":"2021-11-28T01:37:56.616000Z","spacegroup":1},{"id":"mp-731701","created_at":"2022-09-04T14:47:10.813611Z","structure_string":"K4 Al2 O2 F10\n1.0\n3.933385 -4.750452 0.000000\n3.933385 4.750452 0.000000\n0.000000 0.000000 7.526406\nK Al O F\n4 2 2 10\ndirect\n0.039430 0.501792 0.250000 K\n0.498208 0.960570 0.750000 K\n0.960570 0.498208 0.750000 K\n0.501792 0.039430 0.250000 K\n0.000000 0.000000 0.500000 Al\n0.000000 0.000000 0.000000 Al\n0.544155 0.544155 0.250000 O\n0.455845 0.455845 0.750000 O\n0.808505 0.191495 0.500000 F\n0.808505 0.191495 0.000000 F\n0.191495 0.808505 0.500000 F\n0.191495 0.808505 0.000000 F\n0.228888 0.228888 0.525092 F\n0.771112 0.771112 0.474908 F\n0.228888 0.228888 0.974908 F\n0.771112 0.771112 0.025092 F\n0.033760 0.033760 0.250000 F\n0.966240 0.966240 0.750000 F\n","nsites":18,"nelements":4,"elements":["K","Al","O","F"],"chemical_system":"Al-F-K-O","density":2.5524344156401266,"density_atomic":0.06399609523583025,"volume":281.26716065517275,"volume_molar":9.410169070172133,"formula_full":"K4 Al2 O2 F10","formula_reduced":"K2AlOF5","formula_anonymous":"ABC2D5","energy":-92.85054199,"energy_per_atom":-5.158363443888889,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-86.85654199,"band_gap":1.1785,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":4.0007018,"is_theoretical":false,"updated_at":"2021-11-28T01:37:55.056000Z","spacegroup":63},{"id":"mp-1360674","created_at":"2022-09-04T14:47:15.715825Z","structure_string":"Ba4 Mg2 Ti4 Cu2 F28\n1.0\n2.660908 7.151138 0.000000\n-2.660908 7.151138 0.000000\n0.000000 0.838066 14.925962\nBa Mg Ti Cu F\n4 2 4 2 28\ndirect\n0.087133 0.272051 0.874558 Ba\n0.272051 0.087133 0.374558 Ba\n0.912867 0.727949 0.125442 Ba\n0.727949 0.912867 0.625442 Ba\n0.450006 0.549994 0.750000 Mg\n0.549994 0.450006 0.250000 Mg\n0.102256 0.142822 0.625484 Ti\n0.897744 0.857178 0.374516 Ti\n0.142822 0.102256 0.125484 Ti\n0.857178 0.897744 0.874516 Ti\n0.500000 0.500000 0.500000 Cu\n0.500000 0.500000 0.000000 Cu\n0.895498 0.105968 0.163810 F\n0.875119 0.422240 0.046418 F\n0.124881 0.577760 0.953582 F\n0.643799 0.857475 0.896878 F\n0.608085 0.484284 0.867744 F\n0.515716 0.391915 0.632256 F\n0.422240 0.875119 0.546418 F\n0.894032 0.104502 0.336190 F\n0.355973 0.977538 0.724506 F\n0.356201 0.142525 0.103122 F\n0.804842 0.422140 0.707563 F\n0.142525 0.356201 0.603122 F\n0.422140 0.804842 0.207563 F\n0.195158 0.577860 0.292437 F\n0.484284 0.608085 0.367744 F\n0.644027 0.022462 0.275494 F\n0.097416 0.735819 0.482583 F\n0.104502 0.894032 0.836190 F\n0.902584 0.264181 0.517417 F\n0.735819 0.097416 0.982583 F\n0.577760 0.124881 0.453582 F\n0.577860 0.195158 0.792437 F\n0.977538 0.355973 0.224506 F\n0.264181 0.902584 0.017417 F\n0.391915 0.515716 0.132256 F\n0.105968 0.895498 0.663810 F\n0.022462 0.644027 0.775494 F\n0.857475 0.643799 0.396878 F\n","nsites":40,"nelements":5,"elements":["Ba","Mg","Ti","Cu","F"],"chemical_system":"Ba-Cu-F-Mg-Ti","density":4.234189098923222,"density_atomic":0.07041783132180526,"volume":568.0379422252072,"volume_molar":8.552011112752364,"formula_full":"Ba4 Mg2 Ti4 Cu2 F28","formula_reduced":"Ba2MgTi2CuF14","formula_anonymous":"ABC2D2E14","energy":-247.76612472,"energy_per_atom":-6.194153118,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-234.83012472,"band_gap":0.0690000000000004,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":1.9998927,"is_theoretical":true,"updated_at":"2021-11-28T01:38:01.986000Z","spacegroup":15}]}