{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=73","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=-nsites&page=71","results":[{"id":"mp-680724","created_at":"2022-09-04T14:46:55.371554Z","structure_string":"Lu16 B48 O96\n1.0\n7.379372 0.000000 0.000000\n0.000000 12.182308 0.000000\n0.000000 0.000000 15.849992\nLu B O\n16 48 96\ndirect\n0.250000 0.911322 0.548729 Lu\n0.750000 0.411322 0.951271 Lu\n0.750000 0.063316 0.826532 Lu\n0.250000 0.510367 0.378978 Lu\n0.750000 0.088678 0.451271 Lu\n0.250000 0.588678 0.048729 Lu\n0.250000 0.236675 0.371671 Lu\n0.750000 0.489633 0.621022 Lu\n0.750000 0.763325 0.628329 Lu\n0.250000 0.989633 0.878978 Lu\n0.250000 0.563316 0.673468 Lu\n0.750000 0.736675 0.128329 Lu\n0.250000 0.936684 0.173468 Lu\n0.250000 0.263325 0.871671 Lu\n0.750000 0.436684 0.326532 Lu\n0.750000 0.010367 0.121022 Lu\n0.576239 0.642153 0.390259 B\n0.570126 0.815686 0.281969 B\n0.423761 0.142153 0.109741 B\n0.929874 0.815686 0.281969 B\n0.421099 0.516140 0.848905 B\n0.076239 0.357847 0.609741 B\n0.426556 0.154030 0.555599 B\n0.926556 0.654030 0.944401 B\n0.070126 0.315686 0.218031 B\n0.941043 0.175516 0.966806 B\n0.078901 0.983860 0.348905 B\n0.070126 0.184314 0.718031 B\n0.921099 0.016140 0.651095 B\n0.431514 0.871585 0.741028 B\n0.926556 0.845970 0.444401 B\n0.578901 0.016140 0.651095 B\n0.429874 0.315686 0.218031 B\n0.423761 0.357847 0.609741 B\n0.426556 0.345970 0.055599 B\n0.923761 0.642153 0.390259 B\n0.568486 0.128415 0.258972 B\n0.558957 0.324484 0.466806 B\n0.421099 0.983860 0.348905 B\n0.073444 0.154030 0.555599 B\n0.573444 0.845970 0.444401 B\n0.573444 0.654030 0.944401 B\n0.078901 0.516140 0.848905 B\n0.068486 0.628415 0.241028 B\n0.058957 0.675516 0.533194 B\n0.921099 0.483860 0.151095 B\n0.441043 0.675516 0.533194 B\n0.429874 0.184314 0.718031 B\n0.431514 0.628415 0.241028 B\n0.441043 0.824484 0.033194 B\n0.931514 0.371585 0.758972 B\n0.578901 0.483860 0.151095 B\n0.073444 0.345970 0.055599 B\n0.576239 0.857847 0.890259 B\n0.068486 0.871585 0.741028 B\n0.941043 0.324484 0.466806 B\n0.929874 0.684314 0.781969 B\n0.076239 0.142153 0.109741 B\n0.570126 0.684314 0.781969 B\n0.558957 0.175516 0.966806 B\n0.931514 0.128415 0.258972 B\n0.923761 0.857847 0.890259 B\n0.568486 0.371585 0.758972 B\n0.058957 0.824484 0.033194 B\n0.045159 0.380828 0.402718 O\n0.926089 0.765388 0.371161 O\n0.454841 0.380828 0.402718 O\n0.476018 0.269607 0.778087 O\n0.526247 0.789138 0.523849 O\n0.932668 0.121185 0.048425 O\n0.062798 0.569353 0.932465 O\n0.567332 0.121185 0.048425 O\n0.426089 0.265388 0.128839 O\n0.473753 0.210862 0.476151 O\n0.535145 0.575789 0.313938 O\n0.250000 0.455210 0.843148 O\n0.067332 0.621185 0.451575 O\n0.431308 0.600376 0.781854 O\n0.250000 0.396608 0.577702 O\n0.523982 0.730393 0.221913 O\n0.023982 0.269607 0.778087 O\n0.973753 0.710862 0.023849 O\n0.931308 0.100376 0.718146 O\n0.035145 0.075789 0.186062 O\n0.073911 0.234612 0.628839 O\n0.976018 0.769607 0.721913 O\n0.432668 0.621185 0.451575 O\n0.562798 0.430647 0.067535 O\n0.068692 0.600376 0.781854 O\n0.750000 0.900772 0.452065 O\n0.062798 0.930647 0.432465 O\n0.473753 0.289138 0.976151 O\n0.750000 0.360480 0.723913 O\n0.426089 0.234612 0.628839 O\n0.045159 0.119172 0.902718 O\n0.750000 0.640529 0.754374 O\n0.523982 0.769607 0.721913 O\n0.573911 0.734612 0.871161 O\n0.250000 0.044790 0.343148 O\n0.954841 0.619172 0.597282 O\n0.937202 0.069353 0.567535 O\n0.932668 0.378815 0.548425 O\n0.568147 0.064136 0.337661 O\n0.250000 0.103392 0.077702 O\n0.068147 0.564136 0.162339 O\n0.568692 0.399624 0.218146 O\n0.035145 0.424211 0.686062 O\n0.026247 0.210862 0.476151 O\n0.250000 0.099228 0.547935 O\n0.931853 0.064136 0.337661 O\n0.964855 0.924211 0.813938 O\n0.068692 0.899624 0.281854 O\n0.454841 0.119172 0.902718 O\n0.954841 0.880828 0.097282 O\n0.562798 0.069353 0.567535 O\n0.750000 0.305031 0.431797 O\n0.431853 0.935864 0.662339 O\n0.068147 0.935864 0.662339 O\n0.976018 0.730393 0.221913 O\n0.026247 0.289138 0.976151 O\n0.931853 0.435864 0.837661 O\n0.250000 0.639520 0.276087 O\n0.750000 0.139520 0.223913 O\n0.931308 0.399624 0.218146 O\n0.545159 0.619172 0.597282 O\n0.250000 0.694969 0.568203 O\n0.568147 0.435864 0.837661 O\n0.964855 0.575789 0.313938 O\n0.750000 0.544790 0.156852 O\n0.250000 0.140529 0.745626 O\n0.750000 0.603392 0.422298 O\n0.535145 0.924211 0.813938 O\n0.464855 0.424211 0.686062 O\n0.437202 0.930647 0.432465 O\n0.250000 0.400772 0.047935 O\n0.568692 0.100376 0.718146 O\n0.023982 0.230393 0.278087 O\n0.476018 0.230393 0.278087 O\n0.926089 0.734612 0.871161 O\n0.750000 0.859471 0.254374 O\n0.437202 0.569353 0.932465 O\n0.567332 0.378815 0.548425 O\n0.250000 0.805031 0.068203 O\n0.431853 0.564136 0.162339 O\n0.432668 0.878815 0.951575 O\n0.526247 0.710862 0.023849 O\n0.573911 0.765388 0.371161 O\n0.750000 0.194969 0.931797 O\n0.750000 0.599228 0.952065 O\n0.545159 0.880828 0.097282 O\n0.073911 0.265388 0.128839 O\n0.067332 0.878815 0.951575 O\n0.750000 0.955210 0.656852 O\n0.937202 0.430647 0.067535 O\n0.250000 0.359471 0.245626 O\n0.750000 0.896608 0.922298 O\n0.464855 0.075789 0.186062 O\n0.973753 0.789138 0.523849 O\n0.250000 0.860480 0.776087 O\n0.431308 0.899624 0.281854 O\n","nsites":160,"nelements":3,"elements":["Lu","B","O"],"chemical_system":"B-Lu-O","density":5.657199269836704,"density_atomic":0.11229022599509812,"volume":1424.8791342443694,"volume_molar":5.363014195254081,"formula_full":"Lu16 B48 O96","formula_reduced":"Lu(BO2)3","formula_anonymous":"AB3C6","energy":-1379.97712662,"energy_per_atom":-8.624857041375,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1314.0251266199998,"band_gap":5.7476,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0095322,"is_theoretical":false,"updated_at":"2021-11-28T01:37:46.756000Z","spacegroup":62},{"id":"mp-1200391","created_at":"2022-09-04T14:43:49.634641Z","structure_string":"K16 Nb16 B32 O96\n1.0\n7.435010 0.000000 0.000000\n0.000000 9.361957 0.000000\n0.000000 0.000000 32.336353\nK Nb B O\n16 16 32 96\ndirect\n0.251981 0.750956 0.063501 K\n0.748019 0.250956 0.936499 K\n0.248019 0.750956 0.563501 K\n0.751981 0.250956 0.436499 K\n0.740080 0.263049 0.060238 K\n0.259920 0.763049 0.939762 K\n0.759920 0.263049 0.560238 K\n0.240080 0.763049 0.439762 K\n0.240575 0.753860 0.188516 K\n0.759425 0.253860 0.811484 K\n0.259425 0.753860 0.688516 K\n0.740575 0.253860 0.311484 K\n0.744799 0.263443 0.185973 K\n0.255201 0.763443 0.814027 K\n0.755201 0.263443 0.685973 K\n0.244799 0.763443 0.314027 K\n0.238495 0.362342 0.101014 Nb\n0.761505 0.862342 0.898986 Nb\n0.261505 0.362342 0.601014 Nb\n0.738495 0.862342 0.398986 Nb\n0.211831 0.358537 0.349905 Nb\n0.788169 0.858537 0.650095 Nb\n0.288169 0.358537 0.849905 Nb\n0.711831 0.858537 0.150095 Nb\n0.267967 0.359285 0.476136 Nb\n0.732033 0.859285 0.523864 Nb\n0.232033 0.359285 0.976136 Nb\n0.767967 0.859285 0.023864 Nb\n0.262016 0.360949 0.224931 Nb\n0.737984 0.860949 0.775069 Nb\n0.237984 0.360949 0.724931 Nb\n0.762016 0.860949 0.275069 Nb\n0.422608 0.073372 0.258739 B\n0.577392 0.573372 0.741261 B\n0.077392 0.073372 0.758739 B\n0.922608 0.573372 0.241261 B\n0.112683 0.059102 0.004748 B\n0.887317 0.559102 0.995252 B\n0.387317 0.059102 0.504748 B\n0.612683 0.559102 0.495252 B\n0.092918 0.070535 0.245396 B\n0.907082 0.570535 0.754604 B\n0.407082 0.070535 0.745396 B\n0.592918 0.570535 0.254604 B\n0.085453 0.061852 0.382258 B\n0.914547 0.561852 0.617742 B\n0.414547 0.061852 0.882258 B\n0.585453 0.561852 0.117742 B\n0.039093 0.084019 0.131080 B\n0.960907 0.584019 0.868920 B\n0.460907 0.084019 0.631080 B\n0.539093 0.584019 0.368920 B\n0.443980 0.084618 0.002865 B\n0.556020 0.584618 0.997135 B\n0.056020 0.084618 0.502865 B\n0.943980 0.584618 0.497135 B\n0.417660 0.080629 0.371934 B\n0.582340 0.580629 0.628066 B\n0.082340 0.080629 0.871934 B\n0.917660 0.580629 0.128066 B\n0.367597 0.060609 0.122645 B\n0.632403 0.560609 0.877355 B\n0.132403 0.060609 0.622645 B\n0.867597 0.560609 0.377355 B\n0.436183 0.508399 0.242997 O\n0.563817 0.008399 0.757003 O\n0.063817 0.508399 0.742997 O\n0.936183 0.008399 0.257003 O\n0.484871 0.483409 0.474387 O\n0.515129 0.983409 0.525613 O\n0.015129 0.483409 0.974387 O\n0.984871 0.983409 0.025613 O\n0.458553 0.485215 0.096432 O\n0.541447 0.985215 0.903568 O\n0.041447 0.485215 0.596432 O\n0.958553 0.985215 0.403568 O\n0.008050 0.485875 0.361663 O\n0.991950 0.985875 0.638337 O\n0.491950 0.485875 0.861663 O\n0.508050 0.985875 0.138337 O\n0.409979 0.211577 0.353550 O\n0.590021 0.711577 0.646450 O\n0.090021 0.211577 0.853550 O\n0.909979 0.711577 0.146450 O\n0.254567 0.003030 0.257170 O\n0.745433 0.503030 0.742830 O\n0.245433 0.003030 0.757170 O\n0.754567 0.503030 0.242830 O\n0.036803 0.224036 0.119279 O\n0.963197 0.724036 0.880721 O\n0.463197 0.224036 0.619279 O\n0.536803 0.724036 0.380721 O\n0.447855 0.207924 0.243673 O\n0.552145 0.707924 0.756327 O\n0.052145 0.207924 0.743673 O\n0.947855 0.707924 0.256327 O\n0.239001 0.352547 0.420702 O\n0.760999 0.852547 0.579298 O\n0.260999 0.352547 0.920702 O\n0.739001 0.852547 0.079298 O\n0.061806 0.224659 0.491325 O\n0.938194 0.724659 0.508675 O\n0.438194 0.224659 0.991325 O\n0.561806 0.724659 0.008675 O\n0.424693 0.181241 0.483472 O\n0.575307 0.681241 0.516528 O\n0.075307 0.181241 0.983472 O\n0.924693 0.681241 0.016528 O\n0.196961 0.001635 0.130385 O\n0.803039 0.501635 0.869615 O\n0.303039 0.001635 0.630385 O\n0.696961 0.501635 0.369615 O\n0.183549 0.367304 0.046544 O\n0.816451 0.867304 0.953456 O\n0.316451 0.367304 0.546544 O\n0.683549 0.867304 0.453456 O\n0.386984 0.518786 0.354399 O\n0.613016 0.018786 0.645601 O\n0.113016 0.518786 0.854399 O\n0.886984 0.018786 0.145601 O\n0.186607 0.356220 0.294095 O\n0.813393 0.856220 0.705905 O\n0.313393 0.356220 0.794095 O\n0.686607 0.856220 0.205905 O\n0.045110 0.188136 0.363471 O\n0.954890 0.688136 0.636529 O\n0.454890 0.188136 0.863471 O\n0.545110 0.688136 0.136529 O\n0.058896 0.499669 0.222188 O\n0.941104 0.999669 0.777812 O\n0.441104 0.499669 0.722188 O\n0.558896 0.999669 0.277812 O\n0.260807 0.003190 0.381959 O\n0.739193 0.503190 0.618041 O\n0.239193 0.003190 0.881959 O\n0.760807 0.503190 0.118041 O\n0.091834 0.193636 0.223005 O\n0.908166 0.693636 0.776995 O\n0.408166 0.193636 0.723005 O\n0.591834 0.693636 0.276995 O\n0.318013 0.362316 0.170299 O\n0.681987 0.862316 0.829701 O\n0.181987 0.362316 0.670299 O\n0.818013 0.862316 0.329701 O\n0.391564 0.183346 0.100779 O\n0.608436 0.683346 0.899221 O\n0.108436 0.183346 0.600779 O\n0.891564 0.683346 0.399221 O\n0.080471 0.523399 0.118495 O\n0.919529 0.023399 0.881505 O\n0.419529 0.523399 0.618495 O\n0.580471 0.023399 0.381505 O\n0.287750 0.001304 0.006891 O\n0.712250 0.501304 0.993109 O\n0.212250 0.001304 0.506891 O\n0.787750 0.501304 0.493109 O\n0.605633 0.023770 0.012130 O\n0.394367 0.523770 0.987870 O\n0.894367 0.023770 0.512130 O\n0.105633 0.523770 0.487870 O\n","nsites":160,"nelements":4,"elements":["K","Nb","B","O"],"chemical_system":"B-K-Nb-O","density":2.9465551994259567,"density_atomic":0.07108545481525637,"volume":2250.8120742256374,"volume_molar":8.471691959558974,"formula_full":"K16 Nb16 B32 O96","formula_reduced":"KNb(BO3)2","formula_anonymous":"ABC2D6","energy":-1330.07531834,"energy_per_atom":-8.312970739625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1264.12331834,"band_gap":3.5488,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0314099,"is_theoretical":false,"updated_at":"2021-11-28T01:36:25.082000Z","spacegroup":33},{"id":"mp-850535","created_at":"2022-09-04T14:45:30.612062Z","structure_string":"K8 Mn12 H40 S16 O84\n1.0\n10.034777 0.000000 0.012167\n0.000000 9.940899 0.000000\n-4.632137 0.000000 18.843330\nK Mn H S O\n8 12 40 16 84\ndirect\n0.290117 0.989940 0.760612 K\n0.137104 0.149177 0.380699 K\n0.362896 0.649177 0.619301 K\n0.209883 0.489940 0.239388 K\n0.790117 0.510060 0.760612 K\n0.637104 0.350823 0.380699 K\n0.862896 0.850823 0.619301 K\n0.709883 0.010060 0.239388 K\n0.195591 0.343659 0.820171 Mn\n0.058786 0.785776 0.442995 Mn\n0.033208 0.132750 0.161950 Mn\n0.466792 0.632750 0.838050 Mn\n0.441214 0.285776 0.557005 Mn\n0.304409 0.843659 0.179829 Mn\n0.695591 0.156341 0.820171 Mn\n0.558786 0.714224 0.442995 Mn\n0.533208 0.367250 0.161950 Mn\n0.966792 0.867250 0.838050 Mn\n0.941214 0.214224 0.557005 Mn\n0.804409 0.656341 0.179829 Mn\n0.078983 0.464727 0.919496 H\n0.055042 0.425636 0.645987 H\n0.048009 0.673495 0.582515 H\n0.084056 0.364260 0.478107 H\n0.180298 0.353839 0.626432 H\n0.304899 0.516495 0.929553 H\n0.021119 0.652176 0.114014 H\n0.395384 0.825048 0.911200 H\n0.430659 0.422902 0.918710 H\n0.022532 0.239510 0.026082 H\n0.477468 0.739510 0.973918 H\n0.069341 0.922902 0.081290 H\n0.104616 0.325048 0.088800 H\n0.478881 0.152176 0.885986 H\n0.578983 0.035273 0.919496 H\n0.195101 0.016495 0.070447 H\n0.319702 0.853839 0.373568 H\n0.415944 0.864260 0.521893 H\n0.555042 0.074364 0.645987 H\n0.451991 0.173495 0.417485 H\n0.548009 0.826505 0.582515 H\n0.444958 0.925636 0.354013 H\n0.584056 0.135740 0.478107 H\n0.680298 0.146161 0.626432 H\n0.804899 0.983505 0.929553 H\n0.421017 0.964727 0.080504 H\n0.521119 0.847824 0.114014 H\n0.895384 0.674952 0.911200 H\n0.930659 0.077098 0.918710 H\n0.522532 0.260490 0.026082 H\n0.977468 0.760490 0.973918 H\n0.569341 0.577098 0.081290 H\n0.604616 0.174952 0.088800 H\n0.978881 0.347824 0.885986 H\n0.695101 0.483505 0.070447 H\n0.819702 0.646161 0.373568 H\n0.915944 0.635740 0.521893 H\n0.951991 0.326505 0.417485 H\n0.944958 0.574364 0.354013 H\n0.921017 0.535273 0.080504 H\n0.198837 0.086143 0.937019 S\n0.131082 0.658613 0.748973 S\n0.055417 0.858341 0.268866 S\n0.222344 0.023901 0.565554 S\n0.277656 0.523901 0.434446 S\n0.444583 0.358341 0.731134 S\n0.368918 0.158613 0.251027 S\n0.698837 0.413857 0.937019 S\n0.301163 0.586143 0.062981 S\n0.631082 0.841387 0.748973 S\n0.555417 0.641659 0.268866 S\n0.722344 0.476099 0.565554 S\n0.777656 0.976099 0.434446 S\n0.944583 0.141659 0.731134 S\n0.868918 0.341387 0.251027 S\n0.801163 0.913857 0.062981 S\n0.038201 0.418530 0.874376 O\n0.072026 0.153186 0.949120 O\n0.003799 0.704846 0.769544 O\n0.084794 0.199369 0.743982 O\n0.211449 0.546019 0.994063 O\n0.158996 0.964174 0.890975 O\n0.130194 0.507953 0.745764 O\n0.006562 0.301651 0.465016 O\n0.082640 0.376064 0.607771 O\n0.086675 0.046542 0.583537 O\n0.134223 0.713351 0.678184 O\n0.272539 0.181526 0.899076 O\n0.252361 0.708071 0.803522 O\n0.045457 0.005132 0.252366 O\n0.349955 0.479367 0.892849 O\n0.127812 0.844119 0.345382 O\n0.207551 0.918869 0.508127 O\n0.020274 0.273095 0.073767 O\n0.174454 0.477926 0.371890 O\n0.367037 0.286212 0.776269 O\n0.264774 0.151633 0.535907 O\n0.235226 0.651633 0.464093 O\n0.132963 0.786212 0.223731 O\n0.325546 0.977926 0.628110 O\n0.479726 0.773096 0.926233 O\n0.292449 0.418869 0.491873 O\n0.372188 0.344119 0.654618 O\n0.150044 0.979367 0.107151 O\n0.454543 0.505132 0.747634 O\n0.538201 0.081470 0.874376 O\n0.572026 0.346814 0.949120 O\n0.503799 0.795154 0.769544 O\n0.247639 0.208071 0.196478 O\n0.227461 0.681526 0.100924 O\n0.365777 0.213351 0.321816 O\n0.413325 0.546542 0.416463 O\n0.417360 0.876064 0.392229 O\n0.584794 0.300631 0.743982 O\n0.711449 0.953981 0.994063 O\n0.658996 0.535826 0.890975 O\n0.493438 0.801651 0.534984 O\n0.369806 0.007953 0.254236 O\n0.630194 0.992047 0.745764 O\n0.506562 0.198349 0.465016 O\n0.341004 0.464174 0.109025 O\n0.288551 0.046019 0.005937 O\n0.415206 0.699369 0.256018 O\n0.582640 0.123936 0.607771 O\n0.586675 0.453458 0.583537 O\n0.634223 0.786649 0.678184 O\n0.772539 0.318474 0.899076 O\n0.752361 0.791929 0.803522 O\n0.496201 0.204846 0.230456 O\n0.427974 0.653186 0.050880 O\n0.461799 0.918530 0.125624 O\n0.545457 0.494868 0.252366 O\n0.849955 0.020633 0.892849 O\n0.627812 0.655881 0.345382 O\n0.707551 0.581131 0.508127 O\n0.520274 0.226904 0.073767 O\n0.674454 0.022074 0.371890 O\n0.867037 0.213788 0.776269 O\n0.764774 0.348367 0.535907 O\n0.735226 0.848367 0.464093 O\n0.632963 0.713788 0.223731 O\n0.825546 0.522074 0.628110 O\n0.979726 0.726904 0.926233 O\n0.792449 0.081131 0.491873 O\n0.872188 0.155881 0.654618 O\n0.650045 0.520633 0.107151 O\n0.954543 0.994868 0.747634 O\n0.747639 0.291929 0.196478 O\n0.727461 0.818474 0.100924 O\n0.865777 0.286649 0.321816 O\n0.913325 0.953458 0.416463 O\n0.917360 0.623936 0.392229 O\n0.993438 0.698349 0.534984 O\n0.869806 0.492047 0.254236 O\n0.841004 0.035826 0.109025 O\n0.788551 0.453981 0.005937 O\n0.915206 0.800631 0.256018 O\n0.996201 0.295154 0.230456 O\n0.927974 0.846814 0.050880 O\n0.961799 0.581470 0.125624 O\n","nsites":160,"nelements":5,"elements":["K","Mn","H","S","O"],"chemical_system":"H-K-Mn-O-S","density":2.5340324882819414,"density_atomic":0.08509411313668697,"volume":1880.2710798923476,"volume_molar":7.077035693793078,"formula_full":"K8 Mn12 H40 S16 O84","formula_reduced":"K2Mn3H10S4O21","formula_anonymous":"A2B3C4D10E21","energy":-1023.49325121,"energy_per_atom":-6.3968328200625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-945.76925121,"band_gap":2.2189,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":60.0000557,"is_theoretical":false,"updated_at":"2021-11-28T01:36:58.333000Z","spacegroup":14},{"id":"mp-680345","created_at":"2022-09-04T14:43:35.890540Z","structure_string":"Tl64 Br96\n1.0\n7.866730 13.744583 0.000000\n-7.866730 13.744583 0.000000\n0.000000 9.052129 26.274287\nTl Br\n64 96\ndirect\n0.638538 0.111725 0.590878 Tl\n0.213995 0.192784 0.914895 Tl\n0.793276 0.348542 0.091977 Tl\n0.951661 0.452536 0.697561 Tl\n0.361462 0.888275 0.409122 Tl\n0.810455 0.239953 0.592080 Tl\n0.386122 0.464154 0.220000 Tl\n0.639782 0.710827 0.909838 Tl\n0.418940 0.339783 0.916365 Tl\n0.151154 0.155067 0.092281 Tl\n0.913114 0.923211 0.225378 Tl\n0.086886 0.076789 0.774622 Tl\n0.339783 0.418940 0.416365 Tl\n0.786005 0.807216 0.085105 Tl\n0.192784 0.213995 0.414895 Tl\n0.452536 0.951661 0.197561 Tl\n0.581060 0.660217 0.083635 Tl\n0.299481 0.887308 0.911856 Tl\n0.700519 0.112692 0.088144 Tl\n0.500000 0.500000 0.500000 Tl\n0.239953 0.810455 0.092080 Tl\n0.807216 0.786005 0.585105 Tl\n0.739368 0.740961 0.748520 Tl\n0.065918 0.565813 0.809924 Tl\n0.189545 0.760047 0.407920 Tl\n0.848846 0.844933 0.907719 Tl\n0.000000 0.000000 0.000000 Tl\n0.740961 0.739368 0.248520 Tl\n0.888275 0.361462 0.909122 Tl\n0.500000 0.000000 0.000000 Tl\n0.224010 0.775990 0.250000 Tl\n0.613878 0.535846 0.780000 Tl\n0.934082 0.434187 0.190076 Tl\n0.289173 0.360218 0.590162 Tl\n0.923211 0.913114 0.725378 Tl\n0.048339 0.547464 0.302439 Tl\n0.076789 0.086886 0.274622 Tl\n0.259039 0.260632 0.751480 Tl\n0.155067 0.151154 0.592281 Tl\n0.660217 0.581060 0.583635 Tl\n0.760047 0.189545 0.907920 Tl\n0.000000 0.500000 0.000000 Tl\n0.547464 0.048339 0.802439 Tl\n0.111725 0.638538 0.090878 Tl\n0.264539 0.735461 0.750000 Tl\n0.775990 0.224010 0.750000 Tl\n0.000000 0.000000 0.500000 Tl\n0.000000 0.500000 0.500000 Tl\n0.565813 0.065918 0.309924 Tl\n0.735461 0.264539 0.250000 Tl\n0.206724 0.651458 0.908023 Tl\n0.500000 0.500000 0.000000 Tl\n0.651458 0.206724 0.408023 Tl\n0.112692 0.700519 0.588144 Tl\n0.844933 0.848846 0.407719 Tl\n0.360218 0.289173 0.090162 Tl\n0.887308 0.299481 0.411856 Tl\n0.260632 0.259039 0.251480 Tl\n0.500000 0.000000 0.500000 Tl\n0.348542 0.793276 0.591977 Tl\n0.464154 0.386122 0.720000 Tl\n0.434187 0.934082 0.690076 Tl\n0.535846 0.613878 0.280000 Tl\n0.710827 0.639782 0.409838 Tl\n0.669310 0.808426 0.999199 Br\n0.713427 0.181982 0.185120 Br\n0.708269 0.431885 0.500379 Br\n0.558836 0.803526 0.313221 Br\n0.353649 0.275824 0.820771 Br\n0.031768 0.556081 0.579241 Br\n0.308020 0.512607 0.015139 Br\n0.543126 0.326485 0.305010 Br\n0.166624 0.451822 0.922236 Br\n0.291731 0.568115 0.499621 Br\n0.682608 0.993483 0.498303 Br\n0.487393 0.691980 0.484861 Br\n0.666137 0.923006 0.683654 Br\n0.307277 0.066412 0.799460 Br\n0.022385 0.159011 0.514105 Br\n0.235507 0.167960 0.184572 Br\n0.080453 0.037796 0.399758 Br\n0.832040 0.764493 0.315428 Br\n0.764493 0.832040 0.815428 Br\n0.855814 0.047835 0.818739 Br\n0.968232 0.443919 0.420759 Br\n0.692723 0.933588 0.200540 Br\n0.167960 0.235507 0.684572 Br\n0.673515 0.456874 0.194990 Br\n0.081912 0.603419 0.422819 Br\n0.111156 0.411376 0.078452 Br\n0.209814 0.453351 0.702443 Br\n0.888844 0.588624 0.921548 Br\n0.221701 0.937630 0.681675 Br\n0.333863 0.076994 0.316346 Br\n0.076994 0.333863 0.816346 Br\n0.181982 0.713427 0.685120 Br\n0.047835 0.855814 0.318739 Br\n0.803526 0.558836 0.813221 Br\n0.143897 0.694340 0.209247 Br\n0.451822 0.166624 0.422236 Br\n0.396581 0.918088 0.077181 Br\n0.993483 0.682608 0.998303 Br\n0.037796 0.080453 0.899758 Br\n0.840989 0.977615 0.985895 Br\n0.453830 0.505202 0.600404 Br\n0.693143 0.401717 0.682117 Br\n0.933588 0.692723 0.700540 Br\n0.790186 0.546649 0.297557 Br\n0.159011 0.022385 0.014105 Br\n0.806860 0.147594 0.485788 Br\n0.808426 0.669310 0.499199 Br\n0.691980 0.487393 0.984861 Br\n0.598283 0.306857 0.817883 Br\n0.456874 0.673515 0.694990 Br\n0.147594 0.806860 0.985788 Br\n0.977615 0.840989 0.485895 Br\n0.856103 0.305660 0.790753 Br\n0.778299 0.062370 0.318325 Br\n0.694340 0.143897 0.709247 Br\n0.401717 0.693143 0.182117 Br\n0.646351 0.724176 0.179229 Br\n0.305660 0.856103 0.290753 Br\n0.919547 0.962204 0.600242 Br\n0.196474 0.441164 0.186779 Br\n0.556081 0.031768 0.079241 Br\n0.548178 0.833376 0.577764 Br\n0.603419 0.081912 0.922819 Br\n0.286573 0.818018 0.814880 Br\n0.923006 0.666137 0.183654 Br\n0.411376 0.111156 0.578452 Br\n0.724176 0.646351 0.679229 Br\n0.918088 0.396581 0.577181 Br\n0.431885 0.708269 0.000379 Br\n0.006517 0.317392 0.001697 Br\n0.443919 0.968232 0.920759 Br\n0.441164 0.196474 0.686779 Br\n0.306857 0.598283 0.317883 Br\n0.833376 0.548178 0.077764 Br\n0.275824 0.353649 0.320771 Br\n0.505202 0.453830 0.100404 Br\n0.191574 0.330690 0.500801 Br\n0.453351 0.209814 0.202443 Br\n0.066412 0.307277 0.299460 Br\n0.193140 0.852406 0.514212 Br\n0.330690 0.191574 0.000801 Br\n0.317392 0.006517 0.501697 Br\n0.546649 0.790186 0.797557 Br\n0.937630 0.221701 0.181675 Br\n0.062370 0.778299 0.818325 Br\n0.962204 0.919547 0.100242 Br\n0.852406 0.193140 0.014212 Br\n0.588624 0.888844 0.421548 Br\n0.952165 0.144186 0.681261 Br\n0.326485 0.543126 0.805010 Br\n0.568115 0.291731 0.999621 Br\n0.494798 0.546170 0.899596 Br\n0.512607 0.308020 0.515139 Br\n0.144186 0.952165 0.181261 Br\n0.546170 0.494798 0.399596 Br\n0.818018 0.286573 0.314880 Br\n","nsites":160,"nelements":2,"elements":["Tl","Br"],"chemical_system":"Br-Tl","density":6.0646812018361,"density_atomic":0.028160037875270147,"volume":5681.810539768852,"volume_molar":21.385414276337254,"formula_full":"Tl64 Br96","formula_reduced":"Tl2Br3","formula_anonymous":"A2B3","energy":-477.11844329,"energy_per_atom":-2.9819902705625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-425.85444329,"band_gap":1.2594,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005032,"is_theoretical":false,"updated_at":"2021-11-28T01:36:16.001000Z","spacegroup":15},{"id":"mp-600156","created_at":"2022-09-04T14:39:40.888907Z","structure_string":"H88 Rh4 C12 N24 O32\n1.0\n9.784810 0.000000 0.000000\n0.000000 10.376104 0.000000\n0.000000 0.000000 13.374281\nH Rh C N O\n88 4 12 24 32\ndirect\n0.233809 0.854818 0.279368 H\n0.068671 0.265730 0.562090 H\n0.478360 0.856213 0.662661 H\n0.150191 0.488870 0.334169 H\n0.916733 0.282361 0.918566 H\n0.666525 0.240263 0.777965 H\n0.251803 0.429657 0.937919 H\n0.751803 0.070343 0.562081 H\n0.766191 0.145182 0.720632 H\n0.143074 0.597984 0.848996 H\n0.666525 0.240263 0.222035 H\n0.521640 0.143787 0.662661 H\n0.609362 0.855635 0.856671 H\n0.733809 0.645182 0.220632 H\n0.734880 0.926557 0.079731 H\n0.021640 0.356213 0.837339 H\n0.266191 0.354818 0.220632 H\n0.233809 0.854818 0.720632 H\n0.251803 0.429657 0.062081 H\n0.583267 0.782361 0.581434 H\n0.143074 0.597984 0.151004 H\n0.390638 0.144365 0.856671 H\n0.083267 0.717639 0.918566 H\n0.324135 0.810610 0.500000 H\n0.766191 0.145182 0.279368 H\n0.478360 0.856213 0.337339 H\n0.166525 0.259737 0.722035 H\n0.166525 0.259737 0.277965 H\n0.301089 0.831545 0.000000 H\n0.416733 0.217639 0.581434 H\n0.801089 0.668455 0.500000 H\n0.916733 0.282361 0.081434 H\n0.609362 0.855635 0.143329 H\n0.068671 0.265730 0.437910 H\n0.431329 0.765730 0.062090 H\n0.265120 0.073443 0.079731 H\n0.824135 0.689390 0.000000 H\n0.890638 0.355635 0.356671 H\n0.748197 0.570343 0.937919 H\n0.521640 0.143787 0.337339 H\n0.751803 0.070343 0.437919 H\n0.248197 0.929657 0.437919 H\n0.109362 0.644365 0.643329 H\n0.431329 0.765730 0.937910 H\n0.765120 0.426557 0.420269 H\n0.650191 0.011130 0.834169 H\n0.765120 0.426557 0.579731 H\n0.734880 0.926557 0.920269 H\n0.643074 0.902016 0.348996 H\n0.675865 0.189390 0.500000 H\n0.833475 0.740263 0.277965 H\n0.349809 0.988870 0.834169 H\n0.234880 0.573443 0.579731 H\n0.856926 0.402016 0.848996 H\n0.849809 0.511130 0.334169 H\n0.643074 0.902016 0.651004 H\n0.333475 0.759737 0.777965 H\n0.733809 0.645182 0.779368 H\n0.109362 0.644365 0.356671 H\n0.021640 0.356213 0.162661 H\n0.356926 0.097984 0.348996 H\n0.248197 0.929657 0.562081 H\n0.349809 0.988870 0.165831 H\n0.931329 0.734270 0.562090 H\n0.175865 0.310610 0.000000 H\n0.978360 0.643787 0.162661 H\n0.568671 0.234270 0.937910 H\n0.856926 0.402016 0.151004 H\n0.748197 0.570343 0.062081 H\n0.266191 0.354818 0.779368 H\n0.234880 0.573443 0.420269 H\n0.849809 0.511130 0.665831 H\n0.568671 0.234270 0.062090 H\n0.265120 0.073443 0.920269 H\n0.583267 0.782361 0.418566 H\n0.890638 0.355635 0.643329 H\n0.833475 0.740263 0.722035 H\n0.978360 0.643787 0.837339 H\n0.650191 0.011130 0.165831 H\n0.416733 0.217639 0.418566 H\n0.333475 0.759737 0.222035 H\n0.150191 0.488870 0.665831 H\n0.198911 0.331545 0.500000 H\n0.390638 0.144365 0.143329 H\n0.356926 0.097984 0.651004 H\n0.931329 0.734270 0.437910 H\n0.083267 0.717639 0.081434 H\n0.698911 0.168455 0.000000 H\n0.500000 0.000000 0.500000 Rh\n0.000000 0.500000 0.000000 Rh\n0.500000 0.000000 0.000000 Rh\n0.000000 0.500000 0.500000 Rh\n0.978897 0.926321 0.673907 C\n0.478897 0.573679 0.173907 C\n0.498059 0.424395 0.500000 C\n0.521103 0.426321 0.826093 C\n0.478897 0.573679 0.826093 C\n0.021103 0.073679 0.673907 C\n0.021103 0.073679 0.326093 C\n0.501941 0.575605 0.500000 C\n0.521103 0.426321 0.173907 C\n0.001941 0.924395 0.000000 C\n0.978897 0.926321 0.326093 C\n0.998059 0.075605 0.000000 C\n0.360494 0.059041 0.111012 N\n0.193670 0.408989 0.000000 N\n0.360494 0.059041 0.888988 N\n0.860494 0.440959 0.388988 N\n0.594409 0.181326 0.000000 N\n0.941420 0.370208 0.887109 N\n0.860494 0.440959 0.611012 N\n0.558580 0.870208 0.387109 N\n0.058580 0.629792 0.887109 N\n0.306330 0.908989 0.500000 N\n0.441420 0.129792 0.612891 N\n0.094409 0.318674 0.500000 N\n0.941420 0.370208 0.112891 N\n0.905591 0.681326 0.500000 N\n0.558580 0.870208 0.612891 N\n0.139506 0.559041 0.611012 N\n0.639506 0.940959 0.111012 N\n0.405591 0.818674 0.000000 N\n0.639506 0.940959 0.888988 N\n0.693670 0.091011 0.500000 N\n0.058580 0.629792 0.112891 N\n0.806330 0.591011 0.000000 N\n0.139506 0.559041 0.388988 N\n0.441420 0.129792 0.387109 N\n0.172173 0.348010 0.750929 O\n0.926102 0.156538 0.668314 O\n0.852383 0.899925 0.676934 O\n0.647617 0.399925 0.176934 O\n0.073898 0.843462 0.331686 O\n0.327827 0.848010 0.749071 O\n0.426102 0.343462 0.168314 O\n0.381415 0.371160 0.500000 O\n0.672173 0.151990 0.250929 O\n0.573898 0.656538 0.831686 O\n0.881415 0.128840 0.000000 O\n0.426102 0.343462 0.831686 O\n0.573898 0.656538 0.168314 O\n0.926102 0.156538 0.331686 O\n0.352383 0.600075 0.823066 O\n0.172173 0.348010 0.249071 O\n0.827827 0.651990 0.249071 O\n0.388401 0.634582 0.500000 O\n0.111599 0.134582 0.000000 O\n0.073898 0.843462 0.668314 O\n0.672173 0.151990 0.749071 O\n0.147617 0.100075 0.676934 O\n0.618585 0.628840 0.500000 O\n0.147617 0.100075 0.323066 O\n0.888401 0.865418 0.000000 O\n0.611599 0.365418 0.500000 O\n0.118585 0.871160 0.000000 O\n0.852383 0.899925 0.323066 O\n0.352383 0.600075 0.176934 O\n0.827827 0.651990 0.750929 O\n0.327827 0.848010 0.250929 O\n0.647617 0.399925 0.823066 O\n","nsites":160,"nelements":5,"elements":["H","Rh","C","N","O"],"chemical_system":"C-H-N-O-Rh","density":1.8252933763899624,"density_atomic":0.11783188516369364,"volume":1357.8667588804665,"volume_molar":5.110790472064469,"formula_full":"H88 Rh4 C12 N24 O32","formula_reduced":"H22RhC3(N3O4)2","formula_anonymous":"AB3C6D8E22","energy":-939.84855106,"energy_per_atom":-5.874053444125,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-909.20055106,"band_gap":3.1407,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.448000Z","spacegroup":58},{"id":"mp-1214991","created_at":"2022-09-04T14:40:37.960140Z","structure_string":"Cs16 Zn8 Si40 O96\n1.0\n0.000000 -13.884040 0.000000\n-13.871324 0.000000 0.000000\n0.000000 0.000000 -13.997826\nCs Zn Si O\n16 8 40 96\ndirect\n0.644349 0.873144 0.640629 Cs\n0.355651 0.126856 0.359371 Cs\n0.355651 0.626856 0.140629 Cs\n0.144349 0.126856 0.859371 Cs\n0.644349 0.373144 0.859371 Cs\n0.855651 0.873144 0.140629 Cs\n0.855651 0.373144 0.359371 Cs\n0.144349 0.626856 0.640629 Cs\n0.894142 0.621595 0.891483 Cs\n0.105858 0.378405 0.108517 Cs\n0.105858 0.878405 0.391483 Cs\n0.394142 0.378405 0.608517 Cs\n0.894142 0.121595 0.608517 Cs\n0.605858 0.621595 0.391483 Cs\n0.605858 0.121595 0.108517 Cs\n0.394142 0.878405 0.891483 Cs\n0.664907 0.879584 0.925817 Zn\n0.335093 0.120416 0.074183 Zn\n0.335093 0.620416 0.425817 Zn\n0.164907 0.120416 0.574183 Zn\n0.664907 0.379584 0.574183 Zn\n0.835093 0.879584 0.425817 Zn\n0.835093 0.379584 0.074183 Zn\n0.164907 0.620416 0.925817 Zn\n0.924406 0.836304 0.642055 Si\n0.075594 0.163696 0.357945 Si\n0.075594 0.663696 0.142055 Si\n0.424406 0.163696 0.857945 Si\n0.924406 0.336304 0.857945 Si\n0.575594 0.836304 0.142055 Si\n0.575594 0.336304 0.357945 Si\n0.424406 0.663696 0.642055 Si\n0.882730 0.914834 0.851668 Si\n0.117270 0.085166 0.148332 Si\n0.117270 0.585166 0.351668 Si\n0.382730 0.085166 0.648332 Si\n0.882730 0.414834 0.648332 Si\n0.617270 0.914834 0.351668 Si\n0.617270 0.414834 0.148332 Si\n0.382730 0.585166 0.851668 Si\n0.636577 0.593019 0.683903 Si\n0.363423 0.406981 0.316097 Si\n0.363423 0.906981 0.183903 Si\n0.136577 0.406981 0.816097 Si\n0.636577 0.093019 0.816097 Si\n0.863423 0.593019 0.183903 Si\n0.863423 0.093019 0.316097 Si\n0.136577 0.906981 0.683903 Si\n0.837645 0.628451 0.598235 Si\n0.162355 0.371549 0.401765 Si\n0.162355 0.871549 0.098235 Si\n0.337645 0.371549 0.901765 Si\n0.837645 0.128451 0.901765 Si\n0.662355 0.628451 0.098235 Si\n0.662355 0.128451 0.401765 Si\n0.337645 0.871549 0.598235 Si\n0.597017 0.656770 0.887996 Si\n0.402983 0.343230 0.112004 Si\n0.402983 0.843230 0.387996 Si\n0.097017 0.343230 0.612004 Si\n0.597017 0.156770 0.612004 Si\n0.902983 0.656770 0.387996 Si\n0.902983 0.156770 0.112004 Si\n0.097017 0.843230 0.887996 Si\n0.882071 0.900023 0.556782 O\n0.117929 0.099977 0.443218 O\n0.117929 0.599977 0.056782 O\n0.382071 0.099977 0.943218 O\n0.882071 0.400023 0.943218 O\n0.617929 0.900023 0.056782 O\n0.617929 0.400023 0.443218 O\n0.382071 0.599977 0.556782 O\n0.624213 0.981026 0.836830 O\n0.375787 0.018974 0.163170 O\n0.375787 0.518974 0.336830 O\n0.124213 0.018974 0.663170 O\n0.624213 0.481026 0.663170 O\n0.875787 0.981026 0.336830 O\n0.875787 0.481026 0.163170 O\n0.124213 0.518974 0.836830 O\n0.992496 0.897963 0.891325 O\n0.007504 0.102037 0.108675 O\n0.007504 0.602037 0.391325 O\n0.492496 0.102037 0.608675 O\n0.992496 0.397963 0.608675 O\n0.507504 0.897963 0.391325 O\n0.507504 0.397963 0.108675 O\n0.492496 0.602037 0.891325 O\n0.724192 0.647990 0.623856 O\n0.275808 0.352010 0.376144 O\n0.275808 0.852010 0.123856 O\n0.224192 0.352010 0.876144 O\n0.724192 0.147990 0.876144 O\n0.775808 0.647990 0.123856 O\n0.775808 0.147990 0.376144 O\n0.224192 0.852010 0.623856 O\n0.875039 0.534346 0.657902 O\n0.124961 0.465654 0.342098 O\n0.124961 0.965654 0.157902 O\n0.375039 0.465654 0.842098 O\n0.875039 0.034346 0.842098 O\n0.624961 0.534346 0.157902 O\n0.624961 0.034346 0.342098 O\n0.375039 0.965654 0.657902 O\n0.660220 0.610569 0.798556 O\n0.339780 0.389431 0.201444 O\n0.339780 0.889431 0.298556 O\n0.160220 0.389431 0.701444 O\n0.660220 0.110569 0.701444 O\n0.839780 0.610569 0.298556 O\n0.839780 0.110569 0.201444 O\n0.160220 0.889431 0.798556 O\n0.873617 0.871839 0.742539 O\n0.126383 0.128161 0.257461 O\n0.126383 0.628161 0.242539 O\n0.373617 0.128161 0.757461 O\n0.873617 0.371839 0.757461 O\n0.626383 0.871839 0.242539 O\n0.626383 0.371839 0.257461 O\n0.373617 0.628161 0.742539 O\n0.586463 0.770745 0.881858 O\n0.413537 0.229255 0.118142 O\n0.413537 0.729255 0.381858 O\n0.086463 0.229255 0.618142 O\n0.586463 0.270745 0.618142 O\n0.913537 0.770745 0.381858 O\n0.913537 0.270745 0.118142 O\n0.086463 0.729255 0.881858 O\n0.542537 0.659170 0.653492 O\n0.457463 0.340830 0.346508 O\n0.457463 0.840830 0.153492 O\n0.042537 0.340830 0.846508 O\n0.542537 0.159170 0.846508 O\n0.957463 0.659170 0.153492 O\n0.957463 0.159170 0.346508 O\n0.042537 0.840830 0.653492 O\n0.904203 0.718662 0.633343 O\n0.095797 0.281338 0.366657 O\n0.095797 0.781338 0.133343 O\n0.404203 0.281338 0.866657 O\n0.904203 0.218662 0.866657 O\n0.595797 0.718662 0.133343 O\n0.595797 0.218662 0.366657 O\n0.404203 0.781338 0.633343 O\n0.805400 0.867133 0.922078 O\n0.194600 0.132867 0.077922 O\n0.194600 0.632867 0.422078 O\n0.305400 0.132867 0.577922 O\n0.805400 0.367133 0.577922 O\n0.694600 0.867133 0.422078 O\n0.694600 0.367133 0.077922 O\n0.305400 0.632867 0.922078 O\n0.655898 0.614399 0.982674 O\n0.344102 0.385601 0.017326 O\n0.344102 0.885601 0.482674 O\n0.155898 0.385601 0.517326 O\n0.655898 0.114399 0.517326 O\n0.844102 0.614399 0.482674 O\n0.844102 0.114399 0.017326 O\n0.155898 0.885601 0.982674 O\n","nsites":160,"nelements":4,"elements":["Cs","Zn","Si","O"],"chemical_system":"Cs-O-Si-Zn","density":3.270223308605813,"density_atomic":0.059350669158066645,"volume":2695.8415510678974,"volume_molar":10.146710804492255,"formula_full":"Cs16 Zn8 Si40 O96","formula_reduced":"Cs2ZnSi5O12","formula_anonymous":"AB2C5D12","energy":-1196.36376188,"energy_per_atom":-7.477273511750001,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1130.41176188,"band_gap":4.182,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0080204,"is_theoretical":true,"updated_at":"2021-11-28T01:35:04.851000Z","spacegroup":61},{"id":"mp-683925","created_at":"2022-09-04T14:41:59.674299Z","structure_string":"Cs8 Sb24 F128\n1.0\n7.893920 0.000000 0.000000\n0.000000 16.332963 0.000000\n0.000000 0.000000 22.468468\nCs Sb F\n8 24 128\ndirect\n0.963652 0.410787 0.503556 Cs\n0.446839 0.144720 0.755807 Cs\n0.553161 0.644720 0.244193 Cs\n0.036348 0.910787 0.496444 Cs\n0.553161 0.144720 0.255807 Cs\n0.446839 0.644720 0.744193 Cs\n0.963652 0.910787 0.996444 Cs\n0.036348 0.410787 0.003556 Cs\n0.451570 0.861831 0.869183 Sb\n0.548430 0.861831 0.369183 Sb\n0.953213 0.684734 0.618081 Sb\n0.046787 0.684734 0.118081 Sb\n0.046787 0.184734 0.381919 Sb\n0.033726 0.638900 0.387919 Sb\n0.621451 0.137921 0.478788 Sb\n0.510041 0.420779 0.858272 Sb\n0.135090 0.920038 0.272206 Sb\n0.033726 0.138900 0.112081 Sb\n0.621451 0.637921 0.021212 Sb\n0.135090 0.420038 0.227794 Sb\n0.378549 0.637921 0.521212 Sb\n0.489959 0.920779 0.141728 Sb\n0.864910 0.420038 0.727794 Sb\n0.548430 0.361831 0.130817 Sb\n0.966274 0.638900 0.887919 Sb\n0.489959 0.420779 0.358272 Sb\n0.378549 0.137921 0.978788 Sb\n0.966274 0.138900 0.612081 Sb\n0.451570 0.361831 0.630817 Sb\n0.510041 0.920779 0.641728 Sb\n0.864910 0.920038 0.772206 Sb\n0.953213 0.184734 0.881919 Sb\n0.318596 0.321772 0.695189 F\n0.746864 0.520162 0.717934 F\n0.849215 0.674693 0.054008 F\n0.223675 0.696011 0.174299 F\n0.424369 0.604525 0.981353 F\n0.951985 0.468789 0.267722 F\n0.894400 0.631816 0.171672 F\n0.934609 0.523269 0.884847 F\n0.957875 0.423039 0.650305 F\n0.836561 0.236787 0.945335 F\n0.575631 0.104525 0.018647 F\n0.350579 0.367252 0.195224 F\n0.745882 0.139654 0.557422 F\n0.116214 0.080412 0.410332 F\n0.066584 0.311522 0.241686 F\n0.081572 0.120940 0.539181 F\n0.341648 0.395015 0.421868 F\n0.532407 0.253118 0.621281 F\n0.563606 0.033626 0.633855 F\n0.424369 0.104525 0.518647 F\n0.689108 0.927981 0.094719 F\n0.718714 0.854084 0.428185 F\n0.658352 0.895015 0.578132 F\n0.933416 0.311522 0.741686 F\n0.379659 0.901696 0.422509 F\n0.532749 0.137675 0.400580 F\n0.599049 0.970727 0.345947 F\n0.048015 0.968789 0.732278 F\n0.776325 0.696011 0.674299 F\n0.467593 0.253118 0.121281 F\n0.813891 0.652555 0.823552 F\n0.681404 0.821772 0.304811 F\n0.400951 0.970727 0.845947 F\n0.350579 0.867252 0.304776 F\n0.649421 0.867252 0.804776 F\n0.936143 0.785904 0.134234 F\n0.163271 0.642404 0.839628 F\n0.037176 0.253360 0.096836 F\n0.400951 0.470727 0.654053 F\n0.658352 0.395015 0.921868 F\n0.310892 0.427981 0.905281 F\n0.262732 0.909823 0.193943 F\n0.918428 0.120940 0.039181 F\n0.594120 0.948994 0.215088 F\n0.737268 0.909823 0.693943 F\n0.042125 0.423039 0.150305 F\n0.063857 0.285904 0.865766 F\n0.186109 0.652555 0.323552 F\n0.532407 0.753118 0.878719 F\n0.515797 0.307972 0.339351 F\n0.254118 0.639654 0.442578 F\n0.467251 0.137675 0.900580 F\n0.894400 0.131816 0.328328 F\n0.105600 0.131816 0.828328 F\n0.042125 0.923039 0.349695 F\n0.281286 0.854084 0.928185 F\n0.934609 0.023269 0.615153 F\n0.883786 0.080412 0.910332 F\n0.405880 0.948994 0.715088 F\n0.063857 0.785904 0.634234 F\n0.281286 0.354084 0.571815 F\n0.957875 0.923039 0.849695 F\n0.484203 0.807972 0.660649 F\n0.594120 0.448994 0.284912 F\n0.962824 0.253360 0.596836 F\n0.150785 0.674693 0.554008 F\n0.933416 0.811522 0.758314 F\n0.745882 0.639654 0.942578 F\n0.689108 0.427981 0.405281 F\n0.711961 0.030722 0.471886 F\n0.065391 0.523269 0.384847 F\n0.918428 0.620940 0.460819 F\n0.467593 0.753118 0.378719 F\n0.436394 0.033626 0.133855 F\n0.718714 0.354084 0.071815 F\n0.048015 0.468789 0.767722 F\n0.253136 0.520162 0.217934 F\n0.575631 0.604525 0.481353 F\n0.116214 0.580412 0.089668 F\n0.288039 0.530722 0.528114 F\n0.065391 0.023269 0.115153 F\n0.776325 0.196011 0.825701 F\n0.253136 0.020162 0.282066 F\n0.037176 0.753360 0.403164 F\n0.836729 0.642404 0.339628 F\n0.379659 0.401696 0.077491 F\n0.620341 0.901696 0.922509 F\n0.484203 0.307972 0.839351 F\n0.746864 0.020162 0.782066 F\n0.563606 0.533626 0.866145 F\n0.310892 0.927981 0.594719 F\n0.936143 0.285904 0.365766 F\n0.105600 0.631816 0.671672 F\n0.223675 0.196011 0.325701 F\n0.467251 0.637675 0.599420 F\n0.962824 0.753360 0.903164 F\n0.649421 0.367252 0.695224 F\n0.813891 0.152555 0.676448 F\n0.262732 0.409823 0.306057 F\n0.515797 0.807972 0.160649 F\n0.599049 0.470727 0.154053 F\n0.849215 0.174693 0.445992 F\n0.081572 0.620940 0.960819 F\n0.163271 0.142404 0.660372 F\n0.341648 0.895015 0.078132 F\n0.737268 0.409823 0.806057 F\n0.951985 0.968789 0.232278 F\n0.150785 0.174693 0.945992 F\n0.066584 0.811522 0.258314 F\n0.163439 0.236787 0.445335 F\n0.620341 0.401696 0.577491 F\n0.836561 0.736787 0.554665 F\n0.318596 0.821772 0.804811 F\n0.412729 0.751214 0.509703 F\n0.405880 0.448994 0.784912 F\n0.288039 0.030722 0.971886 F\n0.532749 0.637675 0.099420 F\n0.412729 0.251214 0.990297 F\n0.587271 0.251214 0.490297 F\n0.436394 0.533626 0.366145 F\n0.163439 0.736787 0.054665 F\n0.836729 0.142404 0.160372 F\n0.681404 0.321772 0.195189 F\n0.254118 0.139654 0.057422 F\n0.711961 0.530722 0.028114 F\n0.186109 0.152555 0.176448 F\n0.883786 0.580412 0.589668 F\n0.587271 0.751214 0.009703 F\n","nsites":160,"nelements":3,"elements":["Cs","Sb","F"],"chemical_system":"Cs-F-Sb","density":3.6784840190508916,"density_atomic":0.05523175234309556,"volume":2896.8843683628183,"volume_molar":10.903403394827864,"formula_full":"Cs8 Sb24 F128","formula_reduced":"CsSb3F16","formula_anonymous":"AB3C16","energy":-787.31176779,"energy_per_atom":-4.9206985486875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-728.17576779,"band_gap":3.7601,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0028239,"is_theoretical":false,"updated_at":"2021-11-28T01:35:40.985000Z","spacegroup":29},{"id":"mp-1456","created_at":"2022-09-04T14:41:03.079581Z","structure_string":"Fe64 O96\n1.0\n8.525216 0.000000 0.000000\n0.000000 8.525216 0.000000\n0.000000 0.000000 25.593016\nFe O\n64 96\ndirect\n0.247385 0.513415 0.710799 Fe\n0.752615 0.486585 0.210799 Fe\n0.013415 0.252615 0.460799 Fe\n0.986585 0.747385 0.960799 Fe\n0.486585 0.752615 0.789201 Fe\n0.513415 0.247385 0.289201 Fe\n0.252615 0.013415 0.539201 Fe\n0.747385 0.986585 0.039201 Fe\n0.757371 0.498720 0.543965 Fe\n0.242629 0.501280 0.043965 Fe\n0.998720 0.742629 0.293965 Fe\n0.001280 0.257371 0.793965 Fe\n0.501280 0.242629 0.956035 Fe\n0.498720 0.757371 0.456035 Fe\n0.742629 0.998720 0.706035 Fe\n0.257371 0.001280 0.206035 Fe\n0.993514 0.741328 0.626199 Fe\n0.006486 0.258672 0.126199 Fe\n0.241328 0.506486 0.376199 Fe\n0.758672 0.493514 0.876199 Fe\n0.258672 0.006486 0.873801 Fe\n0.741328 0.993514 0.373801 Fe\n0.506486 0.241328 0.623801 Fe\n0.493514 0.758672 0.123801 Fe\n0.110403 0.889597 0.750000 Fe\n0.889597 0.110403 0.250000 Fe\n0.389597 0.389597 0.500000 Fe\n0.610403 0.610403 0.000000 Fe\n0.884542 0.121299 0.585941 Fe\n0.115458 0.878701 0.085941 Fe\n0.621299 0.615458 0.335941 Fe\n0.378701 0.384542 0.835941 Fe\n0.878701 0.115458 0.914059 Fe\n0.121299 0.884542 0.414059 Fe\n0.615458 0.621299 0.664059 Fe\n0.384542 0.378701 0.164059 Fe\n0.885506 0.368895 0.668678 Fe\n0.114494 0.631105 0.168678 Fe\n0.868895 0.614494 0.418678 Fe\n0.131105 0.385506 0.918678 Fe\n0.631105 0.114494 0.831322 Fe\n0.368895 0.885506 0.331322 Fe\n0.614494 0.868895 0.581322 Fe\n0.385506 0.131105 0.081322 Fe\n0.356707 0.876026 0.661975 Fe\n0.643293 0.123974 0.161975 Fe\n0.376026 0.143293 0.411975 Fe\n0.623974 0.856707 0.911975 Fe\n0.123974 0.643293 0.838025 Fe\n0.876026 0.356707 0.338025 Fe\n0.143293 0.376026 0.588025 Fe\n0.856707 0.623974 0.088025 Fe\n0.363373 0.130514 0.746377 Fe\n0.636627 0.869486 0.246377 Fe\n0.630514 0.136627 0.496377 Fe\n0.369486 0.863373 0.996377 Fe\n0.869486 0.636627 0.753623 Fe\n0.130514 0.363373 0.253623 Fe\n0.136627 0.630514 0.503623 Fe\n0.863373 0.369486 0.003623 Fe\n0.624437 0.375563 0.750000 Fe\n0.375563 0.624437 0.250000 Fe\n0.875563 0.875563 0.500000 Fe\n0.124437 0.124437 0.000000 Fe\n0.108998 0.640482 0.755196 O\n0.891002 0.359518 0.255196 O\n0.140482 0.391002 0.505196 O\n0.859518 0.608998 0.005196 O\n0.359518 0.891002 0.744804 O\n0.640482 0.108998 0.244804 O\n0.391002 0.140482 0.494804 O\n0.608998 0.859518 0.994804 O\n0.859463 0.611504 0.671611 O\n0.140537 0.388496 0.171611 O\n0.111504 0.640537 0.421611 O\n0.888496 0.359463 0.921611 O\n0.388496 0.140537 0.828389 O\n0.611504 0.859463 0.328389 O\n0.640537 0.111504 0.578389 O\n0.359463 0.888496 0.078389 O\n0.886204 0.362324 0.588002 O\n0.113796 0.637676 0.088002 O\n0.862324 0.613796 0.338002 O\n0.137676 0.386204 0.838002 O\n0.637676 0.113796 0.911998 O\n0.362324 0.886204 0.411998 O\n0.613796 0.862324 0.661998 O\n0.386204 0.137676 0.161998 O\n0.617284 0.135277 0.752354 O\n0.382716 0.864723 0.252354 O\n0.635277 0.882716 0.502354 O\n0.364723 0.117284 0.002354 O\n0.864723 0.382716 0.747646 O\n0.135277 0.617284 0.247646 O\n0.882716 0.635277 0.497646 O\n0.117284 0.364723 0.997646 O\n0.392550 0.111838 0.670094 O\n0.607450 0.888162 0.170094 O\n0.611838 0.107450 0.420094 O\n0.388162 0.892550 0.920094 O\n0.888162 0.607450 0.829906 O\n0.111838 0.392550 0.329906 O\n0.107450 0.611838 0.579906 O\n0.892550 0.388162 0.079906 O\n0.383208 0.893862 0.584326 O\n0.616792 0.106138 0.084326 O\n0.393862 0.116792 0.334326 O\n0.606138 0.883208 0.834326 O\n0.106138 0.616792 0.915674 O\n0.893862 0.383208 0.415674 O\n0.116792 0.393862 0.665674 O\n0.883208 0.606138 0.165674 O\n0.878573 0.868425 0.745340 O\n0.121427 0.131575 0.245340 O\n0.368425 0.621427 0.495340 O\n0.631575 0.378573 0.995340 O\n0.131575 0.121427 0.754660 O\n0.868425 0.878573 0.254660 O\n0.621427 0.368425 0.504660 O\n0.378573 0.631575 0.004660 O\n0.631971 0.383026 0.669800 O\n0.368029 0.616974 0.169800 O\n0.883026 0.868029 0.419800 O\n0.116974 0.131971 0.919800 O\n0.616974 0.368029 0.830200 O\n0.383026 0.631971 0.330200 O\n0.868029 0.883026 0.580200 O\n0.131971 0.116974 0.080200 O\n0.113213 0.140431 0.577532 O\n0.886787 0.859569 0.077532 O\n0.640431 0.386787 0.327532 O\n0.359569 0.613213 0.827532 O\n0.859569 0.886787 0.922468 O\n0.140431 0.113213 0.422468 O\n0.386787 0.640431 0.672468 O\n0.613213 0.359569 0.172468 O\n0.858295 0.136712 0.663093 O\n0.141705 0.863288 0.163093 O\n0.636712 0.641705 0.413093 O\n0.363288 0.358295 0.913093 O\n0.863288 0.141705 0.836907 O\n0.136712 0.858295 0.336907 O\n0.641705 0.636712 0.586907 O\n0.358295 0.363288 0.086907 O\n0.128806 0.858629 0.669833 O\n0.871194 0.141371 0.169833 O\n0.358629 0.371194 0.419833 O\n0.641371 0.628806 0.919833 O\n0.141371 0.871194 0.830167 O\n0.858629 0.128806 0.330167 O\n0.371194 0.358629 0.580167 O\n0.628806 0.641371 0.080167 O\n0.631324 0.616574 0.748085 O\n0.368676 0.383426 0.248085 O\n0.116574 0.868676 0.498085 O\n0.883426 0.131324 0.998085 O\n0.383426 0.368676 0.751915 O\n0.616574 0.631324 0.251915 O\n0.868676 0.116574 0.501915 O\n0.131324 0.883426 0.001915 O\n","nsites":160,"nelements":2,"elements":["Fe","O"],"chemical_system":"Fe-O","density":4.561835814321036,"density_atomic":0.08601768135449032,"volume":1860.0826885883926,"volume_molar":7.001049859949091,"formula_full":"Fe64 O96","formula_reduced":"Fe2O3","formula_anonymous":"A2B3","energy":-1271.1226494,"energy_per_atom":-7.94451655875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1060.7866494,"band_gap":1.5673,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":320.043733,"is_theoretical":false,"updated_at":"2021-11-28T01:34:59.985000Z","spacegroup":92},{"id":"mp-1199657","created_at":"2022-09-04T14:44:41.766750Z","structure_string":"Ta12 H80 C16 Br32 N4 O16\n1.0\n0.000000 -12.821100 0.000000\n-12.539828 -6.410550 0.000000\n-0.896465 -6.410550 -15.004760\nTa H C Br N O\n12 80 16 32 4 16\ndirect\n0.114180 0.230376 0.613955 Ta\n0.958511 0.269624 0.886045 Ta\n0.885820 0.769624 0.386045 Ta\n0.041489 0.730376 0.113955 Ta\n0.971740 0.134589 0.767332 Ta\n0.873661 0.365411 0.732668 Ta\n0.028260 0.865411 0.232668 Ta\n0.126339 0.634589 0.267332 Ta\n0.198801 0.134528 0.766864 Ta\n0.100194 0.365472 0.733136 Ta\n0.801199 0.865472 0.233136 Ta\n0.899806 0.634528 0.266864 Ta\n0.269747 0.225103 0.425581 H\n0.920431 0.274897 0.074419 H\n0.730253 0.774897 0.574419 H\n0.079569 0.725103 0.925581 H\n0.165086 0.190217 0.427526 H\n0.782829 0.309783 0.072474 H\n0.834914 0.809783 0.572474 H\n0.217171 0.690217 0.927526 H\n0.815051 0.022711 0.784151 H\n0.621913 0.477289 0.715849 H\n0.184949 0.977289 0.215849 H\n0.378087 0.522711 0.284151 H\n0.940307 0.928285 0.794315 H\n0.662906 0.571715 0.705685 H\n0.059693 0.071715 0.205685 H\n0.337094 0.428285 0.294315 H\n0.423841 0.934839 0.756888 H\n0.115568 0.565161 0.743112 H\n0.576159 0.065161 0.243112 H\n0.884432 0.434839 0.256888 H\n0.450100 0.021837 0.782198 H\n0.254135 0.478163 0.717802 H\n0.549900 0.978163 0.217802 H\n0.745865 0.521837 0.282198 H\n0.378354 0.587087 0.830568 H\n0.796009 0.912913 0.669432 H\n0.621646 0.412913 0.169432 H\n0.203991 0.087087 0.330568 H\n0.393541 0.693446 0.814536 H\n0.901523 0.806554 0.685464 H\n0.606459 0.306554 0.185464 H\n0.098477 0.193446 0.314536 H\n0.619725 0.681938 0.869804 H\n0.171466 0.818062 0.630196 H\n0.380275 0.318062 0.130196 H\n0.828534 0.181938 0.369804 H\n0.683966 0.779183 0.842026 H\n0.305176 0.720817 0.657974 H\n0.316034 0.220817 0.157974 H\n0.694824 0.279183 0.342026 H\n0.761364 0.649750 0.889611 H\n0.300725 0.850250 0.610389 H\n0.238636 0.350250 0.110389 H\n0.699275 0.149750 0.389611 H\n0.659745 0.878158 0.946968 H\n0.484872 0.621842 0.553032 H\n0.340255 0.121842 0.053032 H\n0.515128 0.378158 0.446968 H\n0.600589 0.845539 0.064956 H\n0.511084 0.654461 0.435044 H\n0.399411 0.154461 0.935044 H\n0.488916 0.345539 0.564956 H\n0.751203 0.758023 0.996934 H\n0.506161 0.741977 0.503066 H\n0.248797 0.241977 0.003066 H\n0.493839 0.258023 0.496934 H\n0.551749 0.694958 0.115596 H\n0.362303 0.805042 0.384404 H\n0.448251 0.305042 0.884404 H\n0.637697 0.194958 0.615596 H\n0.538706 0.628454 0.040886 H\n0.208047 0.871546 0.459114 H\n0.461294 0.371546 0.959114 H\n0.791953 0.128454 0.540886 H\n0.689208 0.604557 0.040112 H\n0.333877 0.895443 0.459888 H\n0.310792 0.395443 0.959888 H\n0.666123 0.104557 0.540112 H\n0.422063 0.783608 0.975858 H\n0.181529 0.716392 0.524142 H\n0.577937 0.216392 0.024142 H\n0.818471 0.283608 0.475858 H\n0.417730 0.866906 0.046920 H\n0.331556 0.633094 0.453080 H\n0.582270 0.133094 0.953080 H\n0.668444 0.366906 0.546920 H\n0.472846 0.889729 0.927369 H\n0.289943 0.610271 0.572631 H\n0.527154 0.110271 0.072631 H\n0.710057 0.389729 0.427369 H\n0.671183 0.712723 0.888661 C\n0.272567 0.787277 0.611339 C\n0.328817 0.287277 0.111339 C\n0.727433 0.212723 0.388661 C\n0.656756 0.813585 0.998907 C\n0.469248 0.686415 0.501093 C\n0.343244 0.186415 0.001093 C\n0.530752 0.313585 0.498907 C\n0.593893 0.664084 0.049201 C\n0.307177 0.835916 0.450799 C\n0.406107 0.335916 0.950799 C\n0.692823 0.164084 0.549201 C\n0.467549 0.829475 0.982843 C\n0.279867 0.670525 0.517157 C\n0.532451 0.170525 0.017157 C\n0.720133 0.329475 0.482843 C\n0.050041 0.082346 0.602012 Br\n0.734399 0.417654 0.897988 Br\n0.949959 0.917654 0.397988 Br\n0.265601 0.582346 0.102012 Br\n0.337439 0.080047 0.602171 Br\n0.019656 0.419953 0.897829 Br\n0.662561 0.919953 0.397829 Br\n0.980344 0.580047 0.102171 Br\n0.158418 0.960591 0.794632 Br\n0.913641 0.539409 0.705368 Br\n0.841582 0.039409 0.205368 Br\n0.086359 0.460591 0.294632 Br\n0.861549 0.129056 0.940488 Br\n0.931093 0.370944 0.559512 Br\n0.138451 0.870944 0.059512 Br\n0.068907 0.629056 0.440488 Br\n0.143471 0.129890 0.940072 Br\n0.213432 0.370110 0.559928 Br\n0.856529 0.870110 0.059928 Br\n0.786568 0.629890 0.440072 Br\n0.751629 0.250000 0.750000 Br\n0.248371 0.750000 0.250000 Br\n0.320777 0.250000 0.750000 Br\n0.679223 0.750000 0.250000 Br\n0.629854 0.027020 0.783543 Br\n0.440417 0.472980 0.716457 Br\n0.370146 0.972980 0.216457 Br\n0.559583 0.527020 0.283543 Br\n0.549904 0.760112 0.694064 Br\n0.004080 0.739888 0.805936 Br\n0.450096 0.239888 0.305936 Br\n0.995920 0.260112 0.194064 Br\n0.597323 0.754409 0.980020 N\n0.331752 0.745591 0.519980 N\n0.402677 0.245591 0.019980 N\n0.668248 0.254409 0.480020 N\n0.198346 0.209083 0.465932 O\n0.873361 0.290917 0.034068 O\n0.801654 0.790917 0.534068 O\n0.126639 0.709083 0.965932 O\n0.896661 0.007295 0.788206 O\n0.692162 0.492705 0.711794 O\n0.103339 0.992705 0.211794 O\n0.307838 0.507295 0.288206 O\n0.381805 0.002610 0.787350 O\n0.171765 0.497390 0.712650 O\n0.618195 0.997390 0.212650 O\n0.828235 0.502610 0.287350 O\n0.359839 0.647775 0.862299 O\n0.869914 0.852225 0.637701 O\n0.640161 0.352225 0.137701 O\n0.130086 0.147775 0.362299 O\n","nsites":160,"nelements":6,"elements":["Ta","H","C","Br","N","O"],"chemical_system":"Br-C-H-N-O-Ta","density":3.6572386883212014,"density_atomic":0.06632451183985952,"volume":2412.3811176525487,"volume_molar":9.079811660793606,"formula_full":"Ta12 H80 C16 Br32 N4 O16","formula_reduced":"Ta3H20C4Br8NO4","formula_anonymous":"AB3C4D4E8F20","energy":-858.68431337,"energy_per_atom":-5.3667769585625,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-829.16031337,"band_gap":1.4781,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.2523338,"is_theoretical":false,"updated_at":"2021-11-28T01:36:44.414000Z","spacegroup":15},{"id":"mp-645340","created_at":"2022-09-04T14:41:19.348836Z","structure_string":"Nd16 B48 O96\n1.0\n7.547886 0.000000 0.000000\n0.000000 12.566181 0.000000\n0.000000 0.000000 16.348309\nNd B O\n16 48 96\ndirect\n0.750000 0.069734 0.829631 Nd\n0.250000 0.223177 0.373914 Nd\n0.750000 0.413936 0.952753 Nd\n0.750000 0.776823 0.626086 Nd\n0.250000 0.913936 0.547247 Nd\n0.250000 0.930266 0.170369 Nd\n0.750000 0.004960 0.120364 Nd\n0.250000 0.276823 0.873914 Nd\n0.250000 0.995040 0.879636 Nd\n0.750000 0.495040 0.620364 Nd\n0.750000 0.086064 0.452753 Nd\n0.750000 0.723177 0.126086 Nd\n0.250000 0.504960 0.379636 Nd\n0.250000 0.569734 0.670369 Nd\n0.750000 0.430266 0.329631 Nd\n0.250000 0.586064 0.047247 Nd\n0.426824 0.344452 0.059524 B\n0.937847 0.180678 0.972025 B\n0.577731 0.645760 0.389149 B\n0.428936 0.187225 0.717008 B\n0.426824 0.155548 0.559524 B\n0.437847 0.680678 0.527975 B\n0.062153 0.819322 0.027975 B\n0.062153 0.680678 0.527975 B\n0.573176 0.844452 0.440476 B\n0.425658 0.518885 0.844756 B\n0.574342 0.481115 0.155244 B\n0.073176 0.344452 0.059524 B\n0.562153 0.319322 0.472025 B\n0.931555 0.370006 0.756580 B\n0.928936 0.812775 0.282992 B\n0.071064 0.312775 0.217008 B\n0.073176 0.155548 0.559524 B\n0.422269 0.354240 0.610851 B\n0.428936 0.312775 0.217008 B\n0.068445 0.870006 0.743420 B\n0.077731 0.145760 0.110851 B\n0.568445 0.129994 0.256580 B\n0.562153 0.180678 0.972025 B\n0.431555 0.629994 0.243420 B\n0.573176 0.655548 0.940476 B\n0.926824 0.655548 0.940476 B\n0.437847 0.819322 0.027975 B\n0.068445 0.629994 0.243420 B\n0.577731 0.854240 0.889149 B\n0.928936 0.687225 0.782992 B\n0.425658 0.981115 0.344756 B\n0.937847 0.319322 0.472025 B\n0.422269 0.145760 0.110851 B\n0.925658 0.018885 0.655244 B\n0.926824 0.844452 0.440476 B\n0.571064 0.812775 0.282992 B\n0.925658 0.481115 0.155244 B\n0.077731 0.354240 0.610851 B\n0.074342 0.518885 0.844756 B\n0.922269 0.854240 0.889149 B\n0.071064 0.187225 0.717008 B\n0.568445 0.370006 0.756580 B\n0.574342 0.018885 0.655244 B\n0.922269 0.645760 0.389149 B\n0.074342 0.981115 0.344756 B\n0.571064 0.687225 0.782992 B\n0.931555 0.129994 0.256580 B\n0.431555 0.870006 0.743420 B\n0.057675 0.567558 0.166830 O\n0.572626 0.734084 0.869994 O\n0.750000 0.849576 0.255217 O\n0.555806 0.100583 0.718309 O\n0.484877 0.291807 0.983071 O\n0.250000 0.698185 0.559188 O\n0.250000 0.863859 0.774161 O\n0.572626 0.765916 0.369994 O\n0.012841 0.268236 0.774698 O\n0.450677 0.566399 0.926826 O\n0.512841 0.768236 0.725302 O\n0.060749 0.874997 0.949809 O\n0.750000 0.967372 0.661506 O\n0.557675 0.067558 0.333170 O\n0.987159 0.768236 0.725302 O\n0.034970 0.081518 0.185087 O\n0.750000 0.363859 0.725839 O\n0.939251 0.125003 0.050191 O\n0.465030 0.081518 0.185087 O\n0.555806 0.399417 0.218309 O\n0.439251 0.625003 0.449809 O\n0.750000 0.610730 0.420073 O\n0.534970 0.581518 0.314913 O\n0.012841 0.231764 0.274698 O\n0.750000 0.532628 0.161506 O\n0.463628 0.128042 0.907227 O\n0.944194 0.399417 0.218309 O\n0.015123 0.208193 0.483071 O\n0.984877 0.708193 0.016929 O\n0.072626 0.234084 0.630006 O\n0.250000 0.032628 0.338494 O\n0.427374 0.234084 0.630006 O\n0.987159 0.731764 0.225302 O\n0.444194 0.600583 0.781691 O\n0.250000 0.389270 0.579927 O\n0.549323 0.066399 0.573174 O\n0.963628 0.871958 0.092773 O\n0.560749 0.374997 0.550191 O\n0.250000 0.636141 0.274161 O\n0.465030 0.418482 0.685087 O\n0.427374 0.265916 0.130006 O\n0.549323 0.433601 0.073174 O\n0.250000 0.108789 0.547148 O\n0.512841 0.731764 0.225302 O\n0.036372 0.128042 0.907227 O\n0.557675 0.432442 0.833170 O\n0.049323 0.933601 0.426826 O\n0.049323 0.566399 0.926826 O\n0.944194 0.100583 0.718309 O\n0.536372 0.628042 0.592773 O\n0.750000 0.650424 0.755217 O\n0.055806 0.600583 0.781691 O\n0.965030 0.918482 0.814913 O\n0.536372 0.871958 0.092773 O\n0.250000 0.801815 0.059188 O\n0.939251 0.374997 0.550191 O\n0.963628 0.628042 0.592773 O\n0.250000 0.349576 0.244783 O\n0.055806 0.899417 0.281691 O\n0.487159 0.268236 0.774698 O\n0.950677 0.066399 0.573174 O\n0.250000 0.110730 0.079927 O\n0.965030 0.581518 0.314913 O\n0.250000 0.467372 0.838494 O\n0.072626 0.265916 0.130006 O\n0.750000 0.889270 0.920073 O\n0.515123 0.708193 0.016929 O\n0.015123 0.291807 0.983071 O\n0.750000 0.198185 0.940812 O\n0.250000 0.150424 0.744783 O\n0.057675 0.932442 0.666830 O\n0.942325 0.432442 0.833170 O\n0.060749 0.625003 0.449809 O\n0.750000 0.301815 0.440812 O\n0.942325 0.067558 0.333170 O\n0.484877 0.208193 0.483071 O\n0.442325 0.932442 0.666830 O\n0.984877 0.791807 0.516929 O\n0.515123 0.791807 0.516929 O\n0.750000 0.608789 0.952852 O\n0.439251 0.874997 0.949809 O\n0.927374 0.765916 0.369994 O\n0.444194 0.899417 0.281691 O\n0.034970 0.418482 0.685087 O\n0.036372 0.371958 0.407227 O\n0.534970 0.918482 0.814913 O\n0.450677 0.933601 0.426826 O\n0.750000 0.891211 0.452852 O\n0.560749 0.125003 0.050191 O\n0.927374 0.734084 0.869994 O\n0.750000 0.136141 0.225839 O\n0.442325 0.567558 0.166830 O\n0.250000 0.391211 0.047148 O\n0.950677 0.433601 0.073174 O\n0.487159 0.231764 0.274698 O\n0.463628 0.371958 0.407227 O\n","nsites":160,"nelements":3,"elements":["Nd","B","O"],"chemical_system":"B-Nd-O","density":4.672046830881717,"density_atomic":0.10318545935732433,"volume":1550.6060737291552,"volume_molar":5.836230024567444,"formula_full":"Nd16 B48 O96","formula_reduced":"Nd(BO2)3","formula_anonymous":"AB3C6","energy":-1379.94853347,"energy_per_atom":-8.6246783341875,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1313.99653347,"band_gap":5.042,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:15.714000Z","spacegroup":62},{"id":"mp-1019610","created_at":"2022-09-04T14:39:41.302330Z","structure_string":"Cs16 Mg8 Si40 O96\n1.0\n13.897752 0.000000 0.000000\n0.000000 13.910412 0.000000\n0.000000 0.000000 13.923183\nCs Mg Si O\n16 8 40 96\ndirect\n0.854451 0.628245 0.137800 Cs\n0.145549 0.128245 0.362200 Cs\n0.645549 0.371755 0.637800 Cs\n0.354451 0.871755 0.862200 Cs\n0.145549 0.371755 0.862200 Cs\n0.854451 0.871755 0.637800 Cs\n0.354451 0.628245 0.362200 Cs\n0.645549 0.128245 0.137800 Cs\n0.611359 0.883574 0.395572 Cs\n0.388641 0.383574 0.104428 Cs\n0.888641 0.116426 0.895572 Cs\n0.111359 0.616426 0.604428 Cs\n0.388641 0.116426 0.604428 Cs\n0.611359 0.616426 0.895572 Cs\n0.111359 0.883574 0.104428 Cs\n0.888641 0.383574 0.395572 Cs\n0.069229 0.877742 0.837930 Mg\n0.930771 0.377742 0.662070 Mg\n0.430771 0.122258 0.337930 Mg\n0.569229 0.622258 0.162070 Mg\n0.930771 0.122258 0.162070 Mg\n0.069229 0.622258 0.337930 Mg\n0.569229 0.877742 0.662070 Mg\n0.430771 0.377742 0.837930 Mg\n0.400188 0.626492 0.666812 Si\n0.599812 0.126492 0.833188 Si\n0.099812 0.373508 0.166812 Si\n0.900188 0.873508 0.333188 Si\n0.599812 0.373508 0.333188 Si\n0.400188 0.873508 0.166812 Si\n0.900188 0.626492 0.833188 Si\n0.099812 0.126492 0.666812 Si\n0.361540 0.088215 0.118192 Si\n0.638460 0.588215 0.381808 Si\n0.138460 0.911785 0.618192 Si\n0.861540 0.411785 0.881808 Si\n0.638460 0.911785 0.881808 Si\n0.361540 0.411785 0.618192 Si\n0.861540 0.088215 0.381808 Si\n0.138460 0.588215 0.118192 Si\n0.889476 0.154938 0.596051 Si\n0.110524 0.654938 0.903949 Si\n0.610524 0.845062 0.096051 Si\n0.389476 0.345062 0.403949 Si\n0.110524 0.845062 0.403949 Si\n0.889476 0.345062 0.096051 Si\n0.389476 0.154938 0.903949 Si\n0.610524 0.654938 0.596051 Si\n0.180725 0.408959 0.371631 Si\n0.819275 0.908959 0.128369 Si\n0.319275 0.591041 0.871631 Si\n0.680725 0.091041 0.628369 Si\n0.819275 0.591041 0.628369 Si\n0.180725 0.091041 0.871631 Si\n0.680725 0.408959 0.128369 Si\n0.319275 0.908959 0.371631 Si\n0.648876 0.331714 0.920015 Si\n0.351124 0.831714 0.579985 Si\n0.851124 0.668286 0.420015 Si\n0.148876 0.168286 0.079985 Si\n0.351124 0.668286 0.079985 Si\n0.648876 0.168286 0.420015 Si\n0.148876 0.331714 0.579985 Si\n0.851124 0.831714 0.920015 Si\n0.845768 0.969544 0.373502 O\n0.154232 0.469544 0.126498 O\n0.654232 0.030456 0.873502 O\n0.345768 0.530456 0.626498 O\n0.154232 0.030456 0.626498 O\n0.845768 0.530456 0.873502 O\n0.345768 0.969544 0.126498 O\n0.654232 0.469544 0.373502 O\n0.593833 0.606365 0.489656 O\n0.406167 0.106365 0.010344 O\n0.906167 0.393635 0.989656 O\n0.093833 0.893635 0.510344 O\n0.406167 0.393635 0.510344 O\n0.593833 0.893635 0.989656 O\n0.093833 0.606365 0.010344 O\n0.906167 0.106365 0.489656 O\n0.517189 0.882405 0.161250 O\n0.482811 0.382405 0.338750 O\n0.982811 0.117595 0.661250 O\n0.017189 0.617595 0.838750 O\n0.482811 0.117595 0.838750 O\n0.517189 0.617595 0.661250 O\n0.017189 0.882405 0.338750 O\n0.982811 0.382405 0.161250 O\n0.376986 0.231606 0.406878 O\n0.623014 0.731606 0.093122 O\n0.123014 0.768394 0.906878 O\n0.876986 0.268394 0.593122 O\n0.623014 0.768394 0.593122 O\n0.376986 0.268394 0.906878 O\n0.876986 0.231606 0.093122 O\n0.123014 0.731606 0.406878 O\n0.627077 0.145207 0.720393 O\n0.372923 0.645207 0.779607 O\n0.872923 0.854793 0.220393 O\n0.127077 0.354793 0.279607 O\n0.372923 0.854793 0.279607 O\n0.627077 0.354793 0.220393 O\n0.127077 0.145207 0.779607 O\n0.872923 0.645207 0.720393 O\n0.246899 0.865224 0.624391 O\n0.753101 0.365224 0.875609 O\n0.253101 0.134776 0.124391 O\n0.746899 0.634776 0.375609 O\n0.753101 0.134776 0.375609 O\n0.246899 0.634776 0.124391 O\n0.746899 0.865224 0.875609 O\n0.253101 0.365224 0.624391 O\n0.352110 0.482852 0.887434 O\n0.647890 0.982852 0.612566 O\n0.147890 0.517148 0.387434 O\n0.852110 0.017148 0.112566 O\n0.647890 0.517148 0.112566 O\n0.352110 0.017148 0.387434 O\n0.852110 0.482852 0.612566 O\n0.147890 0.982852 0.887434 O\n0.153465 0.163631 0.961486 O\n0.846535 0.663631 0.538514 O\n0.346535 0.836369 0.461486 O\n0.653465 0.336369 0.038514 O\n0.846535 0.836369 0.038514 O\n0.153465 0.336369 0.461486 O\n0.653465 0.163631 0.538514 O\n0.346535 0.663631 0.961486 O\n0.064979 0.394019 0.626128 O\n0.935021 0.894019 0.873872 O\n0.435021 0.605981 0.126128 O\n0.564979 0.105981 0.373872 O\n0.935021 0.605981 0.373872 O\n0.064979 0.105981 0.126128 O\n0.564979 0.394019 0.873872 O\n0.435021 0.894019 0.626128 O\n0.859097 0.714371 0.899033 O\n0.140903 0.214371 0.600967 O\n0.640903 0.285629 0.399033 O\n0.359097 0.785629 0.100967 O\n0.140903 0.285629 0.100967 O\n0.859097 0.785629 0.399033 O\n0.359097 0.714371 0.600967 O\n0.640903 0.214371 0.899033 O\n0.069839 0.631280 0.198694 O\n0.930161 0.131280 0.301306 O\n0.430161 0.368720 0.698694 O\n0.569839 0.868720 0.801306 O\n0.930161 0.368720 0.801306 O\n0.069839 0.868720 0.698694 O\n0.569839 0.631280 0.301306 O\n0.430161 0.131280 0.198694 O\n0.798177 0.401729 0.148223 O\n0.201823 0.901729 0.351777 O\n0.701823 0.598271 0.648223 O\n0.298177 0.098271 0.851777 O\n0.201823 0.598271 0.851777 O\n0.798177 0.098271 0.648223 O\n0.298177 0.401729 0.351777 O\n0.701823 0.901729 0.148223 O\n","nsites":160,"nelements":4,"elements":["Cs","Mg","Si","O"],"chemical_system":"Cs-Mg-O-Si","density":3.0724202256555344,"density_atomic":0.05944247729279669,"volume":2691.6778587790955,"volume_molar":10.131039341339447,"formula_full":"Cs16 Mg8 Si40 O96","formula_reduced":"Cs2MgSi5O12","formula_anonymous":"AB2C5D12","energy":-1221.58927531,"energy_per_atom":-7.634932970687499,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1155.63727531,"band_gap":4.478400000000001,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0660005,"is_theoretical":false,"updated_at":"2021-11-28T01:34:40.974000Z","spacegroup":61},{"id":"mp-1247714","created_at":"2022-09-04T14:39:27.112376Z","structure_string":"Sr4 Ca28 Ti12 Mn20 O96\n1.0\n10.905976 0.000519 -0.002039\n0.000727 15.305632 -0.001505\n-0.002013 -0.001059 10.765868\nSr Ca Ti Mn O\n4 28 12 20 96\ndirect\n0.012931 0.124758 0.498116 Sr\n0.486450 0.375064 0.002129 Sr\n0.235992 0.375741 0.248387 Sr\n0.269256 0.124465 0.253296 Sr\n0.017939 0.124786 0.995152 Ca\n0.022706 0.625163 0.497224 Ca\n0.018654 0.625250 0.995101 Ca\n0.524149 0.124811 0.495799 Ca\n0.524977 0.124932 0.994913 Ca\n0.524073 0.625187 0.495646 Ca\n0.524079 0.625133 0.995267 Ca\n0.480486 0.376610 0.506906 Ca\n0.480869 0.875241 0.004346 Ca\n0.479810 0.873309 0.505939 Ca\n0.976094 0.376271 0.002304 Ca\n0.975497 0.376089 0.505356 Ca\n0.975615 0.873699 0.002493 Ca\n0.976123 0.873874 0.505018 Ca\n0.228876 0.377267 0.743343 Ca\n0.230758 0.874317 0.247410 Ca\n0.229087 0.872722 0.744342 Ca\n0.727452 0.374745 0.247078 Ca\n0.726678 0.375157 0.744419 Ca\n0.726315 0.875164 0.246076 Ca\n0.726367 0.874839 0.744772 Ca\n0.275384 0.124621 0.754693 Ca\n0.274607 0.625338 0.255405 Ca\n0.273398 0.625381 0.751707 Ca\n0.766690 0.124880 0.254142 Ca\n0.768426 0.125058 0.755300 Ca\n0.767909 0.625203 0.254427 Ca\n0.773044 0.624954 0.755659 Ca\n0.997233 0.998124 0.249508 Ti\n0.998686 0.998344 0.751831 Ti\n0.997082 0.500522 0.250650 Ti\n0.251403 0.998803 0.998383 Ti\n0.252304 0.997748 0.502819 Ti\n0.249162 0.501526 0.998017 Ti\n0.249888 0.249684 0.997191 Ti\n0.251710 0.251493 0.504247 Ti\n0.250666 0.750012 0.999295 Ti\n0.995841 0.251230 0.249901 Ti\n0.998317 0.251546 0.751486 Ti\n0.998744 0.750101 0.250363 Ti\n0.000455 0.501775 0.749453 Mn\n0.502734 0.999390 0.252028 Mn\n0.502240 0.999772 0.752002 Mn\n0.502196 0.501560 0.252398 Mn\n0.501443 0.501754 0.748272 Mn\n0.251618 0.502374 0.500709 Mn\n0.748343 0.999228 0.001555 Mn\n0.746741 0.998488 0.501427 Mn\n0.749909 0.500362 0.000577 Mn\n0.749905 0.501094 0.502566 Mn\n0.252196 0.748536 0.498956 Mn\n0.749745 0.249545 0.001964 Mn\n0.746613 0.251123 0.501643 Mn\n0.748479 0.750899 0.000141 Mn\n0.750021 0.749275 0.502355 Mn\n0.000822 0.748455 0.749613 Mn\n0.503881 0.248444 0.252435 Mn\n0.501784 0.249126 0.750196 Mn\n0.500805 0.750692 0.251792 Mn\n0.501857 0.749231 0.750050 Mn\n0.104649 0.267386 0.103767 O\n0.106077 0.269847 0.607513 O\n0.106425 0.770158 0.105543 O\n0.104311 0.770017 0.602636 O\n0.609084 0.266257 0.107483 O\n0.602906 0.269798 0.601454 O\n0.602850 0.770342 0.102504 O\n0.604031 0.770291 0.603189 O\n0.398338 0.233910 0.393885 O\n0.397162 0.229496 0.890137 O\n0.397330 0.728423 0.397403 O\n0.396497 0.730344 0.892283 O\n0.885540 0.235257 0.391854 O\n0.891838 0.232581 0.897957 O\n0.891744 0.730618 0.397210 O\n0.896228 0.729560 0.897328 O\n0.139903 0.236290 0.360077 O\n0.143611 0.231537 0.852930 O\n0.146631 0.729989 0.356173 O\n0.142932 0.729635 0.852669 O\n0.646790 0.229543 0.353940 O\n0.646429 0.230151 0.853214 O\n0.646251 0.729557 0.353026 O\n0.646792 0.729212 0.852508 O\n0.362693 0.263246 0.141295 O\n0.357968 0.267888 0.648580 O\n0.357363 0.769255 0.146885 O\n0.354769 0.769967 0.646793 O\n0.852766 0.269690 0.141668 O\n0.853180 0.268516 0.642163 O\n0.852830 0.769667 0.143215 O\n0.853761 0.770962 0.647303 O\n0.361004 0.487682 0.142671 O\n0.354649 0.481265 0.647173 O\n0.359211 0.980014 0.145537 O\n0.357956 0.980633 0.648311 O\n0.853391 0.480755 0.142921 O\n0.853848 0.479068 0.647317 O\n0.852010 0.979914 0.142000 O\n0.853143 0.981427 0.642103 O\n0.141161 0.012785 0.358716 O\n0.143690 0.017551 0.853572 O\n0.145323 0.520934 0.357878 O\n0.142765 0.521165 0.851979 O\n0.646712 0.020057 0.352768 O\n0.647113 0.020495 0.852435 O\n0.646534 0.520855 0.354216 O\n0.646016 0.520126 0.853327 O\n0.399050 0.016640 0.394612 O\n0.398436 0.019309 0.892910 O\n0.396678 0.520958 0.397068 O\n0.395160 0.520807 0.889553 O\n0.886006 0.014046 0.391669 O\n0.891701 0.017280 0.898075 O\n0.891285 0.520041 0.397344 O\n0.896212 0.520535 0.897283 O\n0.104774 0.482198 0.104445 O\n0.103720 0.480342 0.603202 O\n0.106210 0.980383 0.104799 O\n0.106826 0.979602 0.606956 O\n0.608592 0.484496 0.107920 O\n0.604488 0.480635 0.602138 O\n0.603339 0.979002 0.102180 O\n0.602495 0.979272 0.602437 O\n0.001795 0.376451 0.285338 O\n0.008318 0.378163 0.785962 O\n0.007723 0.873584 0.285469 O\n0.008451 0.871794 0.786099 O\n0.510272 0.375423 0.288915 O\n0.511569 0.375408 0.779889 O\n0.511878 0.874708 0.291316 O\n0.511245 0.874616 0.790567 O\n0.498379 0.123753 0.211112 O\n0.490994 0.124600 0.709905 O\n0.490062 0.626345 0.211812 O\n0.490342 0.625362 0.708879 O\n0.991538 0.124645 0.216088 O\n0.989560 0.124897 0.723907 O\n0.991580 0.625324 0.214108 O\n0.987690 0.625008 0.708969 O\n0.239931 0.124169 0.025783 O\n0.247460 0.124734 0.534605 O\n0.239793 0.625909 0.035133 O\n0.240158 0.625281 0.540409 O\n0.739845 0.124271 0.040298 O\n0.740123 0.124857 0.540386 O\n0.740653 0.625726 0.039411 O\n0.738187 0.625171 0.541446 O\n0.260109 0.378453 0.474533 O\n0.253692 0.375434 0.964057 O\n0.260142 0.871342 0.464093 O\n0.259402 0.874593 0.962299 O\n0.759399 0.376056 0.461664 O\n0.757968 0.375234 0.960637 O\n0.759578 0.873932 0.461236 O\n0.759447 0.874775 0.959615 O\n","nsites":160,"nelements":5,"elements":["Sr","Ca","Ti","Mn","O"],"chemical_system":"Ca-Mn-O-Sr-Ti","density":4.326079113646794,"density_atomic":0.08903384877524499,"volume":1797.069341615236,"volume_molar":6.763877831679673,"formula_full":"Sr4 Ca28 Ti12 Mn20 O96","formula_reduced":"SrCa7Ti3Mn5O24","formula_anonymous":"AB3C5D7E24","energy":-1277.1640192,"energy_per_atom":-7.98227512,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1177.8520192,"band_gap":0.5068000000000001,"is_gap_direct":true,"is_magnetic":true,"total_magnetization":59.9999992,"is_theoretical":true,"updated_at":"2021-11-28T01:34:33.035000Z","spacegroup":1}]}