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0.588345 0.562060 V\n0.263572 0.411655 0.437940 V\n0.021316 0.655797 0.359257 V\n0.978684 0.344203 0.640743 V\n0.720920 0.639047 0.374244 V\n0.279080 0.360953 0.625756 V\n0.962207 0.392570 0.450292 V\n0.037793 0.607430 0.549708 V\n0.798382 0.844411 0.470804 V\n0.201618 0.155589 0.529196 V\n0.551153 0.317873 0.542453 H\n0.448847 0.682127 0.457547 H\n0.647962 0.220636 0.619023 H\n0.352038 0.779364 0.380977 H\n0.681319 0.169631 0.526169 H\n0.318681 0.830369 0.473831 H\n0.719074 0.307533 0.549535 H\n0.280926 0.692467 0.450465 H\n0.947797 0.549228 0.129319 H\n0.052203 0.450772 0.870681 H\n0.942293 0.424438 0.198435 H\n0.057707 0.575562 0.801565 H\n0.855743 0.586891 0.214443 H\n0.144257 0.413109 0.785557 H\n0.796730 0.517288 0.142314 H\n0.203270 0.482712 0.857686 H\n0.433083 0.007597 0.629437 H\n0.566917 0.992403 0.370563 H\n0.528119 0.910915 0.707045 H\n0.471881 0.089085 0.292955 H\n0.428351 0.846329 0.658076 H\n0.571649 0.153671 0.341924 H\n0.572112 0.864625 0.612854 H\n0.427888 0.135375 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H\n0.169574 0.277785 0.214467 H\n0.889373 0.647258 0.707558 H\n0.110627 0.352742 0.292442 H\n0.714915 0.977014 0.186988 H\n0.285085 0.022986 0.813012 H\n0.771245 0.900414 0.271741 H\n0.228755 0.099586 0.728259 H\n0.779619 0.162323 0.195783 H\n0.220381 0.837677 0.804217 H\n0.865012 0.245468 0.150888 H\n0.134988 0.754532 0.849112 H\n0.696457 0.301698 0.292207 H\n0.303543 0.698302 0.707793 H\n0.562176 0.359653 0.344629 H\n0.437824 0.640347 0.655371 H\n0.649767 0.254633 0.559029 N\n0.350233 0.745367 0.440971 N\n0.882716 0.519660 0.170491 N\n0.117284 0.480340 0.829509 N\n0.490192 0.908050 0.651654 N\n0.509808 0.091950 0.348346 N\n0.013551 0.851465 0.129032 N\n0.986449 0.148535 0.870968 N\n0.591108 0.429414 0.791595 N\n0.408892 0.570586 0.208405 N\n0.011986 0.060347 0.320683 N\n0.988014 0.939653 0.679317 N\n0.002210 0.273322 0.058969 O\n0.997790 0.726678 0.941031 O\n0.321807 0.874957 0.272584 O\n0.678193 0.125043 0.727416 O\n0.268629 0.750984 0.969323 O\n0.731371 0.249016 0.030677 O\n0.486148 0.302771 0.151621 O\n0.513852 0.697229 0.848379 O\n0.414458 0.077646 0.199825 O\n0.585542 0.922354 0.800175 O\n0.542288 0.830269 0.156209 O\n0.457712 0.169731 0.843791 O\n0.177308 0.066072 0.156463 O\n0.822692 0.933928 0.843537 O\n0.256133 0.276093 0.096335 O\n0.743867 0.723907 0.903665 O\n0.152172 0.017466 0.008260 O\n0.847828 0.982534 0.991740 O\n0.308889 0.819479 0.115233 O\n0.691111 0.180521 0.884767 O\n0.766761 0.780309 0.049564 O\n0.233239 0.219691 0.950436 O\n0.625854 0.041785 0.093798 O\n0.374146 0.958215 0.906202 O\n0.519127 0.773812 0.003942 O\n0.480873 0.226188 0.996058 O\n0.394801 0.022872 0.049486 O\n0.605199 0.977128 0.950514 O\n0.605554 0.645223 0.310837 O\n0.394446 0.354777 0.689163 O\n0.736026 0.010030 0.480445 O\n0.263974 0.989970 0.519555 O\n0.124563 0.678837 0.286275 O\n0.875437 0.321163 0.713725 O\n0.631455 0.564204 0.634390 O\n0.368545 0.435796 0.365610 O\n0.638938 0.601424 0.472245 O\n0.361062 0.398576 0.527755 O\n0.830820 0.440560 0.383416 O\n0.169180 0.559440 0.616584 O\n0.683892 0.821228 0.397646 O\n0.316108 0.178772 0.602354 O\n0.706448 0.772850 0.555168 O\n0.293552 0.227150 0.444832 O\n0.937489 0.829856 0.391493 O\n0.062511 0.170144 0.608507 O\n0.869907 0.656943 0.308303 O\n0.130093 0.343057 0.691697 O\n0.043732 0.216601 0.450810 O\n0.956268 0.783399 0.549190 O\n0.849016 0.391262 0.545853 O\n0.150984 0.608738 0.454147 O\n0.090472 0.448538 0.377035 O\n0.909528 0.551462 0.622965 O\n0.899190 0.605500 0.468066 O\n0.100810 0.394500 0.531934 O\n0.650428 0.512802 0.091366 O\n0.349572 0.487198 0.908634 O\n0.889939 0.433034 0.914734 O\n0.110061 0.566966 0.085266 O\n0.908684 0.698514 0.748619 O\n0.091316 0.301486 0.251381 O\n0.784440 0.964315 0.227620 O\n0.215560 0.035685 0.772380 O\n0.827174 0.225940 0.203500 O\n0.172826 0.774060 0.796500 O\n0.645868 0.279995 0.339422 O\n0.354132 0.720005 0.660578 O\n","nsites":172,"nelements":4,"elements":["V","H","N","O"],"chemical_system":"H-N-O-V","density":2.275515229902702,"density_atomic":0.10040708492466126,"volume":1713.0265272521085,"volume_molar":5.997724926003589,"formula_full":"V20 H72 N12 O68","formula_reduced":"V5H18N3O17","formula_anonymous":"A3B5C17D18","energy":-1119.34351065,"energy_per_atom":-6.507811108430233,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1034.29551065,"band_gap":2.131,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0037467,"is_theoretical":false,"updated_at":"2021-11-28T01:36:29.531000Z","spacegroup":2},{"id":"mp-684034","created_at":"2022-09-04T14:47:36.713791Z","structure_string":"Ba84 Cd16 Sb72\n1.0\n9.231220 -9.668858 0.000000\n9.231220 9.668858 0.000000\n0.000000 0.000000 37.836663\nBa Cd Sb\n84 16 72\ndirect\n0.895485 0.104515 0.377817 Ba\n0.767514 0.892671 0.670191 Ba\n0.563534 0.757750 0.322922 Ba\n0.392671 0.267514 0.170191 Ba\n0.063459 0.242024 0.075659 Ba\n0.323068 0.001700 0.531447 Ba\n0.498300 0.176932 0.968553 Ba\n0.936541 0.757976 0.924341 Ba\n0.485484 0.269490 0.277494 Ba\n0.267514 0.392671 0.829809 Ba\n0.104515 0.895485 0.622183 Ba\n0.755642 0.244358 0.542465 Ba\n0.411710 0.939926 0.129098 Ba\n0.924546 0.824401 0.439281 Ba\n0.242250 0.436466 0.322922 Ba\n0.269007 0.730993 0.796102 Ba\n0.007319 0.729803 0.718704 Ba\n0.255642 0.744358 0.957535 Ba\n0.988092 0.773101 0.039078 Ba\n0.604515 0.395485 0.877817 Ba\n0.742024 0.563459 0.575659 Ba\n0.560074 0.088290 0.370902 Ba\n0.730510 0.514516 0.277494 Ba\n0.270197 0.992681 0.718704 Ba\n0.324401 0.424546 0.939281 Ba\n0.063534 0.257750 0.177078 Ba\n0.742250 0.936466 0.177078 Ba\n0.892671 0.767514 0.329809 Ba\n0.436541 0.257976 0.575659 Ba\n0.985484 0.769490 0.222506 Ba\n0.769007 0.230993 0.703898 Ba\n0.936466 0.742250 0.822922 Ba\n0.726899 0.511908 0.460922 Ba\n0.730993 0.269007 0.203898 Ba\n0.770197 0.492681 0.781296 Ba\n0.436466 0.242250 0.677078 Ba\n0.773101 0.988092 0.960922 Ba\n0.607329 0.732486 0.829809 Ba\n0.514516 0.730510 0.722506 Ba\n0.488092 0.273101 0.460922 Ba\n0.257750 0.063534 0.822922 Ba\n0.232486 0.107329 0.329809 Ba\n0.269490 0.485484 0.722506 Ba\n0.998300 0.676932 0.531447 Ba\n0.176932 0.498300 0.031447 Ba\n0.911710 0.439926 0.370902 Ba\n0.563459 0.742024 0.424341 Ba\n0.244358 0.755642 0.457535 Ba\n0.939926 0.411710 0.870902 Ba\n0.823068 0.501700 0.968553 Ba\n0.011908 0.226899 0.960922 Ba\n0.395485 0.604515 0.122183 Ba\n0.744358 0.255642 0.042465 Ba\n0.757976 0.936541 0.075659 Ba\n0.757750 0.563534 0.677078 Ba\n0.175599 0.075454 0.439281 Ba\n0.107329 0.232486 0.670191 Ba\n0.424546 0.324401 0.060719 Ba\n0.732486 0.607329 0.170191 Ba\n0.242024 0.063459 0.924341 Ba\n0.230993 0.769007 0.296102 Ba\n0.014516 0.230510 0.777494 Ba\n0.001700 0.323068 0.468553 Ba\n0.501700 0.823068 0.031447 Ba\n0.273101 0.488092 0.539078 Ba\n0.824401 0.924546 0.560719 Ba\n0.229803 0.507319 0.218704 Ba\n0.439926 0.911710 0.629098 Ba\n0.230510 0.014516 0.222506 Ba\n0.676932 0.998300 0.468553 Ba\n0.729803 0.007319 0.281296 Ba\n0.507319 0.229803 0.781296 Ba\n0.575454 0.675599 0.939281 Ba\n0.075454 0.175599 0.560719 Ba\n0.675599 0.575454 0.060719 Ba\n0.588290 0.060074 0.870902 Ba\n0.226899 0.011908 0.039078 Ba\n0.511908 0.726899 0.539078 Ba\n0.769490 0.985484 0.777494 Ba\n0.492681 0.770197 0.218704 Ba\n0.992681 0.270197 0.281296 Ba\n0.060074 0.588290 0.129098 Ba\n0.088290 0.560074 0.629098 Ba\n0.257976 0.436541 0.424341 Ba\n0.611394 0.152357 0.126928 Cd\n0.347643 0.888606 0.373072 Cd\n0.490375 0.509625 0.354389 Cd\n0.509625 0.490375 0.645611 Cd\n0.009625 0.990375 0.854389 Cd\n0.888606 0.347643 0.626928 Cd\n0.648478 0.351522 0.373071 Cd\n0.148478 0.851522 0.126929 Cd\n0.152357 0.611394 0.873072 Cd\n0.652357 0.111394 0.626928 Cd\n0.851522 0.148478 0.873071 Cd\n0.388606 0.847643 0.873072 Cd\n0.111394 0.652357 0.373072 Cd\n0.847643 0.388606 0.126928 Cd\n0.990375 0.009625 0.145611 Cd\n0.351522 0.648478 0.626929 Cd\n0.379226 0.620774 0.876228 Sb\n0.466553 0.920751 0.942601 Sb\n0.535239 0.071146 0.200929 Sb\n0.257223 0.742777 0.689376 Sb\n0.022451 0.977549 0.288369 Sb\n0.754444 0.754444 0.000000 Sb\n0.254698 0.745302 0.563481 Sb\n0.197361 0.075210 0.130024 Sb\n0.533447 0.079249 0.057399 Sb\n0.420751 0.966553 0.442601 Sb\n0.245556 0.245556 0.000000 Sb\n0.242777 0.757223 0.189376 Sb\n0.594157 0.769837 0.121776 Sb\n0.754698 0.245302 0.936519 Sb\n0.069564 0.930436 0.515937 Sb\n0.736676 0.763324 0.250000 Sb\n0.966553 0.420751 0.557399 Sb\n0.245302 0.754698 0.063481 Sb\n0.120774 0.879226 0.376228 Sb\n0.236676 0.263324 0.250000 Sb\n0.424790 0.302639 0.369976 Sb\n0.571146 0.035239 0.700929 Sb\n0.230163 0.405843 0.121776 Sb\n0.697361 0.575210 0.369976 Sb\n0.075210 0.197361 0.869976 Sb\n0.924790 0.802639 0.130024 Sb\n0.079249 0.533447 0.942601 Sb\n0.035239 0.571146 0.299071 Sb\n0.454840 0.545160 0.470046 Sb\n0.954840 0.045160 0.029954 Sb\n0.769837 0.594157 0.878224 Sb\n0.545160 0.454840 0.529954 Sb\n0.930436 0.069564 0.484063 Sb\n0.159380 0.840620 0.874840 Sb\n0.579249 0.033447 0.557399 Sb\n0.964761 0.428854 0.700929 Sb\n0.939235 0.060765 0.223112 Sb\n0.757223 0.242777 0.810624 Sb\n0.340620 0.659380 0.374840 Sb\n0.840620 0.159380 0.125160 Sb\n0.060765 0.939235 0.776888 Sb\n0.405843 0.230163 0.878224 Sb\n0.905843 0.730163 0.621776 Sb\n0.522451 0.477549 0.211631 Sb\n0.928854 0.464761 0.200929 Sb\n0.620774 0.379226 0.123772 Sb\n0.745302 0.254698 0.436519 Sb\n0.263324 0.236676 0.750000 Sb\n0.254444 0.254444 0.500000 Sb\n0.045160 0.954840 0.970046 Sb\n0.094157 0.269837 0.378224 Sb\n0.430436 0.569564 0.015937 Sb\n0.742777 0.257223 0.310624 Sb\n0.763324 0.736676 0.750000 Sb\n0.071146 0.535239 0.799071 Sb\n0.269837 0.094157 0.621776 Sb\n0.569564 0.430436 0.984063 Sb\n0.560765 0.439235 0.723112 Sb\n0.920751 0.466553 0.057399 Sb\n0.745556 0.745556 0.500000 Sb\n0.977549 0.022451 0.711631 Sb\n0.428854 0.964761 0.299071 Sb\n0.477549 0.522451 0.788369 Sb\n0.302639 0.424790 0.630024 Sb\n0.033447 0.579249 0.442601 Sb\n0.879226 0.120774 0.623772 Sb\n0.659380 0.340620 0.625160 Sb\n0.730163 0.905843 0.378224 Sb\n0.575210 0.697361 0.630024 Sb\n0.464761 0.928854 0.799071 Sb\n0.439235 0.560765 0.276888 Sb\n0.802639 0.924790 0.869976 Sb\n","nsites":172,"nelements":3,"elements":["Ba","Cd","Sb"],"chemical_system":"Ba-Cd-Sb","density":5.43349508591745,"density_atomic":0.025465449180150528,"volume":6754.249602401213,"volume_molar":23.64828013595008,"formula_full":"Ba84 Cd16 Sb72","formula_reduced":"Ba21(Cd2Sb9)2","formula_anonymous":"A4B18C21","energy":-655.43906706,"energy_per_atom":-3.8106922503488367,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-641.61506706,"band_gap":0.7307000000000001,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0011509,"is_theoretical":false,"updated_at":"2021-11-28T01:38:14.906000Z","spacegroup":64},{"id":"mp-738597","created_at":"2022-09-04T14:47:56.379607Z","structure_string":"H96 Ru4 C28 S12 N4 Cl12 O16\n1.0\n15.117410 0.000000 0.000000\n0.000000 8.318741 0.000000\n0.000000 7.923959 14.848271\nH Ru C S N Cl O\n96 4 28 12 4 12 16\ndirect\n0.452884 0.672846 0.525638 H\n0.047116 0.672846 0.025638 H\n0.547116 0.327154 0.474362 H\n0.952884 0.327154 0.974362 H\n0.422457 0.806866 0.581757 H\n0.077543 0.806866 0.081757 H\n0.577543 0.193134 0.418243 H\n0.922457 0.193134 0.918243 H\n0.359303 0.608740 0.601371 H\n0.140697 0.608740 0.101371 H\n0.640697 0.391260 0.398629 H\n0.859303 0.391260 0.898629 H\n0.451628 0.004351 0.372478 H\n0.048372 0.004351 0.872478 H\n0.548372 0.995649 0.627522 H\n0.951628 0.995649 0.127522 H\n0.358338 0.154862 0.342898 H\n0.141662 0.154862 0.842898 H\n0.641662 0.845138 0.657102 H\n0.858338 0.845138 0.157102 H\n0.419729 0.104104 0.444197 H\n0.080271 0.104104 0.944197 H\n0.580271 0.895896 0.555803 H\n0.919729 0.895896 0.055803 H\n0.120294 0.934874 0.206706 H\n0.379706 0.934874 0.706706 H\n0.879706 0.065126 0.793294 H\n0.620294 0.065126 0.293294 H\n0.069523 0.723412 0.281940 H\n0.430477 0.723412 0.781940 H\n0.930477 0.276588 0.718060 H\n0.569523 0.276588 0.218060 H\n0.017112 0.936088 0.263201 H\n0.482888 0.936088 0.763201 H\n0.982888 0.063912 0.736799 H\n0.517112 0.063912 0.236799 H\n0.189832 0.164981 0.261152 H\n0.310168 0.164981 0.761152 H\n0.810168 0.835019 0.738848 H\n0.689832 0.835019 0.238848 H\n0.077607 0.154238 0.302981 H\n0.422393 0.154238 0.802981 H\n0.922393 0.845762 0.697019 H\n0.577607 0.845762 0.197019 H\n0.171806 0.123879 0.375144 H\n0.328194 0.123879 0.875144 H\n0.828194 0.876121 0.624856 H\n0.671806 0.876121 0.124856 H\n0.084456 0.466452 0.474948 H\n0.415544 0.466452 0.974948 H\n0.915544 0.533548 0.525052 H\n0.584456 0.533548 0.025052 H\n0.149537 0.322193 0.444117 H\n0.350463 0.322193 0.944117 H\n0.850463 0.677807 0.555883 H\n0.649537 0.677807 0.055883 H\n0.124646 0.249764 0.561864 H\n0.375354 0.249764 0.061864 H\n0.875354 0.750236 0.438136 H\n0.624646 0.750236 0.938136 H\n0.323268 0.274513 0.475686 H\n0.176732 0.274513 0.975686 H\n0.676732 0.725487 0.524314 H\n0.823268 0.725487 0.024314 H\n0.375278 0.330908 0.555269 H\n0.124722 0.330908 0.055269 H\n0.624722 0.669092 0.444731 H\n0.875278 0.669092 0.944731 H\n0.283124 0.169484 0.591120 H\n0.216876 0.169484 0.091120 H\n0.716876 0.830516 0.408880 H\n0.783124 0.830516 0.908880 H\n0.359468 0.768248 0.182069 H\n0.140532 0.768248 0.682069 H\n0.640532 0.231752 0.817931 H\n0.859468 0.231752 0.317931 H\n0.334030 0.715815 0.099184 H\n0.165970 0.715815 0.599184 H\n0.665970 0.284185 0.900816 H\n0.834030 0.284185 0.400816 H\n0.433354 0.879142 0.018042 H\n0.066646 0.879142 0.518042 H\n0.566646 0.120858 0.981958 H\n0.933354 0.120858 0.481958 H\n0.391252 0.454750 0.226823 H\n0.108748 0.454750 0.726823 H\n0.608748 0.545250 0.773177 H\n0.891252 0.545250 0.273177 H\n0.462546 0.525438 0.130557 H\n0.037454 0.525438 0.630557 H\n0.537454 0.474562 0.869443 H\n0.962546 0.474562 0.369443 H\n0.490462 0.578825 0.220513 H\n0.009538 0.578825 0.720513 H\n0.509538 0.421175 0.779487 H\n0.990462 0.421175 0.279487 H\n0.277395 0.728760 0.378345 Ru\n0.222605 0.728760 0.878345 Ru\n0.722605 0.271240 0.621655 Ru\n0.777395 0.271240 0.121655 Ru\n0.437316 0.559134 0.181984 C\n0.062684 0.559134 0.681984 C\n0.562684 0.440866 0.818016 C\n0.937316 0.440866 0.318016 C\n0.398948 0.722189 0.552068 C\n0.101052 0.722189 0.052068 C\n0.601052 0.277811 0.447932 C\n0.898948 0.277811 0.947932 C\n0.396976 0.051996 0.398756 C\n0.103024 0.051996 0.898756 C\n0.603024 0.948004 0.601244 C\n0.896976 0.948004 0.101244 C\n0.079660 0.864857 0.267597 C\n0.420340 0.864857 0.767597 C\n0.920340 0.135143 0.732403 C\n0.579660 0.135143 0.232403 C\n0.145716 0.104070 0.319663 C\n0.354284 0.104070 0.819663 C\n0.854284 0.895930 0.680337 C\n0.645716 0.895930 0.180337 C\n0.137742 0.365649 0.495326 C\n0.362258 0.365649 0.995326 C\n0.862258 0.634351 0.504674 C\n0.637742 0.634351 0.004674 C\n0.313081 0.291134 0.535827 C\n0.186919 0.291134 0.035827 C\n0.686919 0.708866 0.464173 C\n0.813081 0.708866 0.964173 C\n0.324556 0.861121 0.461579 S\n0.175444 0.861121 0.961579 S\n0.675444 0.138879 0.538421 S\n0.824556 0.138879 0.038421 S\n0.141842 0.861135 0.360126 S\n0.358158 0.861135 0.860126 S\n0.858158 0.138865 0.639874 S\n0.641842 0.138865 0.139874 S\n0.236264 0.476014 0.506067 S\n0.263736 0.476014 0.006067 S\n0.763736 0.523986 0.493933 S\n0.736264 0.523986 0.993933 S\n0.385960 0.730476 0.135833 N\n0.114040 0.730476 0.635833 N\n0.614040 0.269524 0.864167 N\n0.885960 0.269524 0.364167 N\n0.235418 0.569896 0.292697 Cl\n0.264582 0.569896 0.792697 Cl\n0.764582 0.430104 0.707303 Cl\n0.735418 0.430104 0.207303 Cl\n0.428657 0.622010 0.380463 Cl\n0.071343 0.622010 0.880463 Cl\n0.571343 0.377990 0.619537 Cl\n0.928657 0.377990 0.119537 Cl\n0.322531 0.982987 0.233643 Cl\n0.177469 0.982987 0.733643 Cl\n0.677469 0.017013 0.766357 Cl\n0.822531 0.017013 0.266357 Cl\n0.439460 0.880374 0.076749 O\n0.060540 0.880374 0.576749 O\n0.560540 0.119626 0.923251 O\n0.939460 0.119626 0.423251 O\n0.255794 0.927772 0.502855 O\n0.244206 0.927772 0.002855 O\n0.744206 0.072228 0.497145 O\n0.755794 0.072228 0.997145 O\n0.079393 0.788401 0.439395 O\n0.420607 0.788401 0.939395 O\n0.920607 0.211599 0.560605 O\n0.579393 0.211599 0.060605 O\n0.223126 0.497499 0.588670 O\n0.276874 0.497499 0.088670 O\n0.776874 0.502501 0.411330 O\n0.723126 0.502501 0.911330 O\n","nsites":172,"nelements":7,"elements":["H","Ru","C","S","N","Cl","O"],"chemical_system":"C-Cl-H-N-O-Ru-S","density":1.7426096568180711,"density_atomic":0.09211228732714885,"volume":1867.2861676870477,"volume_molar":6.537825663379283,"formula_full":"H96 Ru4 C28 S12 N4 Cl12 O16","formula_reduced":"H24RuC7S3NCl3O4","formula_anonymous":"ABC3D3E4F7G24","energy":-884.01117489,"energy_per_atom":-5.139599854011628,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-864.2071748900001,"band_gap":2.7961,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":5.87e-05,"is_theoretical":false,"updated_at":"2021-11-28T01:38:17.299000Z","spacegroup":14},{"id":"mp-1213542","created_at":"2022-09-04T14:43:13.483348Z","structure_string":"Na64 Zn44 Sn64\n1.0\n16.143664 -0.000000 0.000000\n8.071832 -14.149787 9.592747\n8.071832 -14.149787 -9.592747\nNa Zn Sn\n64 44 64\ndirect\n0.440223 0.037039 0.737383 Na\n0.559777 0.962961 0.262617 Na\n0.559777 0.262617 0.962961 Na\n0.785355 0.237383 0.537039 Na\n0.440223 0.737383 0.037039 Na\n0.214645 0.762617 0.462961 Na\n0.214645 0.462961 0.762617 Na\n0.785355 0.537039 0.237383 Na\n0.743297 0.558881 0.558881 Na\n0.256703 0.441119 0.441119 Na\n0.138941 0.058881 0.058881 Na\n0.861059 0.941119 0.941119 Na\n0.145753 0.869913 0.869913 Na\n0.854247 0.130087 0.130087 Na\n0.114421 0.369913 0.369913 Na\n0.885579 0.630087 0.630087 Na\n0.157714 0.240416 0.601592 Na\n0.842286 0.759584 0.398408 Na\n0.842286 0.398408 0.759584 Na\n0.000278 0.101592 0.740416 Na\n0.157714 0.601592 0.240416 Na\n0.999722 0.898408 0.259584 Na\n0.999722 0.259584 0.898408 Na\n0.000278 0.740416 0.101592 Na\n0.336743 0.767034 0.576303 Na\n0.663257 0.232965 0.423697 Na\n0.663257 0.423697 0.232965 Na\n0.319919 0.076303 0.267035 Na\n0.336743 0.576303 0.767034 Na\n0.680081 0.923697 0.732966 Na\n0.680081 0.732966 0.923697 Na\n0.319919 0.267035 0.076303 Na\n0.585377 0.760609 0.446305 Na\n0.414623 0.239391 0.553695 Na\n0.414623 0.553695 0.239391 Na\n0.207709 0.946305 0.260609 Na\n0.585377 0.446305 0.760609 Na\n0.792291 0.053695 0.739391 Na\n0.792291 0.739391 0.053695 Na\n0.207709 0.260609 0.946305 Na\n0.214419 0.942791 0.638124 Na\n0.785581 0.057209 0.361876 Na\n0.785581 0.361876 0.057209 Na\n0.204667 0.138124 0.442791 Na\n0.214419 0.638124 0.942791 Na\n0.795333 0.861876 0.557209 Na\n0.795333 0.557209 0.861876 Na\n0.204667 0.442791 0.138124 Na\n0.394557 0.250000 0.750000 Na\n0.605443 0.750000 0.250000 Na\n0.605443 0.250000 0.750000 Na\n0.394557 0.750000 0.250000 Na\n0.301922 0.921277 0.921277 Na\n0.698078 0.078723 0.078723 Na\n0.855524 0.421277 0.421277 Na\n0.144476 0.578723 0.578723 Na\n0.393439 0.051178 0.557146 Na\n0.606561 0.948822 0.442854 Na\n0.606561 0.442854 0.948822 Na\n0.998237 0.057146 0.551178 Na\n0.393439 0.557146 0.051178 Na\n0.001763 0.942854 0.448822 Na\n0.001763 0.448822 0.942854 Na\n0.998237 0.551178 0.057146 Na\n0.374010 0.895914 0.741080 Zn\n0.625990 0.104086 0.258920 Zn\n0.625990 0.258920 0.104086 Zn\n0.988997 0.241080 0.395914 Zn\n0.374010 0.741080 0.895914 Zn\n0.011003 0.758920 0.604086 Zn\n0.011003 0.604086 0.758920 Zn\n0.988997 0.395914 0.241080 Zn\n0.497669 0.917556 0.917556 Zn\n0.502331 0.082444 0.082444 Zn\n0.667219 0.417556 0.417556 Zn\n0.332781 0.582444 0.582444 Zn\n0.674488 0.741932 0.741932 Zn\n0.325512 0.258068 0.258068 Zn\n0.841648 0.241932 0.241932 Zn\n0.158352 0.758068 0.758068 Zn\n0.509318 0.670873 0.670873 Zn\n0.490682 0.329127 0.329127 Zn\n0.148937 0.170873 0.170873 Zn\n0.851063 0.829127 0.829127 Zn\n0.555761 0.892739 0.648225 Zn\n0.444239 0.107261 0.351775 Zn\n0.444239 0.351775 0.107261 Zn\n0.903276 0.148225 0.392739 Zn\n0.555761 0.648225 0.892739 Zn\n0.096724 0.851775 0.607261 Zn\n0.096724 0.607261 0.851775 Zn\n0.903276 0.392739 0.148225 Zn\n0.454872 0.848424 0.606210 Zn\n0.545128 0.151576 0.393790 Zn\n0.545128 0.393790 0.151576 Zn\n0.090494 0.106210 0.348424 Zn\n0.454872 0.606210 0.848424 Zn\n0.909506 0.893790 0.651576 Zn\n0.909506 0.651576 0.893790 Zn\n0.090494 0.348424 0.106210 Zn\n0.358436 0.063698 0.922342 Zn\n0.641564 0.936302 0.077658 Zn\n0.641564 0.077658 0.936302 Zn\n0.655525 0.422342 0.563698 Zn\n0.358436 0.922342 0.063698 Zn\n0.344475 0.577658 0.436302 Zn\n0.344475 0.436302 0.577658 Zn\n0.655525 0.563698 0.422342 Zn\n0.102910 0.055957 0.897361 Sn\n0.897090 0.944043 0.102639 Sn\n0.897090 0.102639 0.944043 Sn\n0.943772 0.397361 0.555957 Sn\n0.102910 0.897361 0.055957 Sn\n0.056228 0.602639 0.444043 Sn\n0.056228 0.444043 0.602639 Sn\n0.943772 0.555957 0.397361 Sn\n0.392125 0.954721 0.455151 Sn\n0.607875 0.045279 0.544849 Sn\n0.607875 0.544849 0.045279 Sn\n0.198002 0.955151 0.454721 Sn\n0.392125 0.455151 0.954721 Sn\n0.801998 0.044849 0.545279 Sn\n0.801998 0.545279 0.044849 Sn\n0.198002 0.454721 0.955151 Sn\n0.388436 0.861564 0.361564 Sn\n0.611564 0.138436 0.638436 Sn\n0.611564 0.638436 0.138436 Sn\n0.388436 0.361564 0.861564 Sn\n0.451373 0.673659 0.432857 Sn\n0.548627 0.326341 0.567143 Sn\n0.548627 0.567143 0.326341 Sn\n0.442111 0.932857 0.173659 Sn\n0.451373 0.432857 0.673659 Sn\n0.557889 0.067143 0.826341 Sn\n0.557889 0.826341 0.067143 Sn\n0.442111 0.173659 0.932857 Sn\n0.509963 0.829496 0.829496 Sn\n0.490037 0.170504 0.170504 Sn\n0.831045 0.329496 0.329496 Sn\n0.168955 0.670504 0.670504 Sn\n0.522387 0.582755 0.582755 Sn\n0.477613 0.417245 0.417245 Sn\n0.312103 0.082755 0.082755 Sn\n0.687897 0.917245 0.917245 Sn\n0.336481 0.755896 0.755896 Sn\n0.663519 0.244104 0.244104 Sn\n0.151727 0.255896 0.255896 Sn\n0.848273 0.744104 0.744104 Sn\n0.235479 0.157474 0.815548 Sn\n0.764521 0.842526 0.184452 Sn\n0.764521 0.184452 0.842526 Sn\n0.791499 0.315548 0.657474 Sn\n0.235479 0.815548 0.157474 Sn\n0.208501 0.684452 0.342526 Sn\n0.208501 0.342526 0.684452 Sn\n0.791499 0.657474 0.315548 Sn\n0.232972 0.050036 0.730563 Sn\n0.767028 0.949964 0.269437 Sn\n0.767028 0.269437 0.949964 Sn\n0.986430 0.230563 0.550036 Sn\n0.232972 0.730563 0.050036 Sn\n0.013570 0.769437 0.449964 Sn\n0.013570 0.449964 0.769437 Sn\n0.986430 0.550036 0.230563 Sn\n0.656631 0.752167 0.590136 Sn\n0.343369 0.247833 0.409864 Sn\n0.343369 0.409864 0.247833 Sn\n0.001067 0.090136 0.252167 Sn\n0.656631 0.590136 0.752167 Sn\n0.998933 0.909864 0.747833 Sn\n0.998933 0.747833 0.909864 Sn\n0.001067 0.252167 0.090136 Sn\n","nsites":172,"nelements":3,"elements":["Na","Zn","Sn"],"chemical_system":"Na-Sn-Zn","density":4.526630132273385,"density_atomic":0.03924672736292487,"volume":4382.53101741377,"volume_molar":15.34431318135566,"formula_full":"Na64 Zn44 Sn64","formula_reduced":"Na16Zn11Sn16","formula_anonymous":"A11B16C16","energy":-423.5226022599999,"energy_per_atom":-2.4623407108139532,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-423.5226022599999,"band_gap":0.0396999999999994,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0002943,"is_theoretical":true,"updated_at":"2021-11-28T01:36:04.807000Z","spacegroup":72},{"id":"mp-1215155","created_at":"2022-09-04T14:39:36.121711Z","structure_string":"Ba84 Cd16 Bi72\n1.0\n-9.423115 -9.851126 0.000000\n-9.423115 9.851126 -0.000000\n0.000000 0.000000 -38.413990\nBa Cd Bi\n84 16 72\ndirect\n0.730574 0.269426 0.796896 Ba\n0.269426 0.730574 0.203104 Ba\n0.769426 0.230574 0.296896 Ba\n0.230574 0.769426 0.703104 Ba\n0.411918 0.940300 0.870585 Ba\n0.588082 0.059700 0.129415 Ba\n0.088082 0.559700 0.370585 Ba\n0.559700 0.088082 0.629415 Ba\n0.911918 0.440300 0.629415 Ba\n0.440300 0.911918 0.370585 Ba\n0.940300 0.411918 0.129415 Ba\n0.059700 0.588082 0.870585 Ba\n0.392353 0.267540 0.829128 Ba\n0.607647 0.732460 0.170872 Ba\n0.107647 0.232460 0.329128 Ba\n0.232460 0.107647 0.670872 Ba\n0.892353 0.767540 0.670872 Ba\n0.767540 0.892353 0.329128 Ba\n0.267540 0.392353 0.170872 Ba\n0.732460 0.607647 0.829128 Ba\n0.425044 0.325992 0.940108 Ba\n0.574956 0.674008 0.059892 Ba\n0.074956 0.174008 0.440108 Ba\n0.174008 0.074956 0.559892 Ba\n0.925044 0.825992 0.559892 Ba\n0.825992 0.925044 0.440108 Ba\n0.325992 0.425044 0.059892 Ba\n0.674008 0.574956 0.940108 Ba\n0.741637 0.936117 0.822521 Ba\n0.258363 0.063883 0.177479 Ba\n0.758363 0.563883 0.322521 Ba\n0.563883 0.758363 0.677479 Ba\n0.241637 0.436117 0.677479 Ba\n0.436117 0.241637 0.322521 Ba\n0.936117 0.741637 0.177479 Ba\n0.063883 0.258363 0.822521 Ba\n0.502055 0.825478 0.967763 Ba\n0.497945 0.174522 0.032237 Ba\n0.997945 0.674522 0.467763 Ba\n0.674522 0.997945 0.532237 Ba\n0.002055 0.325478 0.532237 Ba\n0.325478 0.002055 0.467763 Ba\n0.825478 0.502055 0.032237 Ba\n0.174522 0.497945 0.967763 Ba\n0.756625 0.936819 0.924686 Ba\n0.243375 0.063181 0.075314 Ba\n0.743375 0.563181 0.424686 Ba\n0.563181 0.743375 0.575314 Ba\n0.256625 0.436819 0.575314 Ba\n0.436819 0.256625 0.424686 Ba\n0.936819 0.756625 0.075314 Ba\n0.063181 0.243375 0.924686 Ba\n0.225153 0.010739 0.961440 Ba\n0.774847 0.989261 0.038560 Ba\n0.274847 0.489261 0.461440 Ba\n0.489261 0.274847 0.538560 Ba\n0.725153 0.510739 0.538560 Ba\n0.510739 0.725153 0.461440 Ba\n0.010739 0.225153 0.038560 Ba\n0.989261 0.774847 0.961440 Ba\n0.729042 0.008036 0.719130 Ba\n0.270958 0.991964 0.280870 Ba\n0.770958 0.491964 0.219130 Ba\n0.491964 0.770958 0.780870 Ba\n0.229042 0.508036 0.780870 Ba\n0.508036 0.229042 0.219130 Ba\n0.008036 0.729042 0.280870 Ba\n0.991964 0.270958 0.719130 Ba\n0.894400 0.105600 0.622044 Ba\n0.105600 0.894400 0.377956 Ba\n0.605600 0.394400 0.122044 Ba\n0.394400 0.605600 0.877956 Ba\n0.743587 0.256413 0.957974 Ba\n0.256413 0.743587 0.042026 Ba\n0.756413 0.243587 0.457974 Ba\n0.243587 0.756413 0.542026 Ba\n0.486100 0.271823 0.722273 Ba\n0.513900 0.728177 0.277727 Ba\n0.013900 0.228177 0.222273 Ba\n0.228177 0.013900 0.777727 Ba\n0.986100 0.771823 0.777727 Ba\n0.771823 0.986100 0.222273 Ba\n0.271823 0.486100 0.277727 Ba\n0.728177 0.513900 0.722273 Ba\n0.991837 0.008163 0.854109 Cd\n0.008163 0.991837 0.145891 Cd\n0.508163 0.491837 0.354109 Cd\n0.491837 0.508163 0.645891 Cd\n0.608571 0.150489 0.873087 Cd\n0.391429 0.849511 0.126913 Cd\n0.891429 0.349511 0.373087 Cd\n0.349511 0.891429 0.626913 Cd\n0.108571 0.650489 0.626913 Cd\n0.650489 0.108571 0.373087 Cd\n0.150489 0.608571 0.126913 Cd\n0.849511 0.391429 0.873087 Cd\n0.648533 0.351467 0.626721 Cd\n0.351467 0.648533 0.373279 Cd\n0.851467 0.148533 0.126721 Cd\n0.148533 0.851467 0.873279 Cd\n0.595833 0.770757 0.878553 Bi\n0.404167 0.229243 0.121447 Bi\n0.904167 0.729243 0.378553 Bi\n0.729243 0.904167 0.621447 Bi\n0.095833 0.270757 0.621447 Bi\n0.270757 0.095833 0.378553 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Bi\n0.299920 0.421857 0.370657 Bi\n0.421857 0.299920 0.629343 Bi\n0.700080 0.578143 0.629343 Bi\n0.578143 0.700080 0.370657 Bi\n0.078143 0.200080 0.129342 Bi\n0.921857 0.799920 0.870657 Bi\n0.840320 0.159680 0.875820 Bi\n0.159680 0.840320 0.124180 Bi\n0.659680 0.340320 0.375820 Bi\n0.340320 0.659680 0.624180 Bi\n0.526469 0.473531 0.790477 Bi\n0.473531 0.526469 0.209523 Bi\n0.973531 0.026469 0.290477 Bi\n0.026469 0.973531 0.709523 Bi\n0.936501 0.063499 0.777328 Bi\n0.063499 0.936501 0.222672 Bi\n0.563499 0.436501 0.277328 Bi\n0.436501 0.563499 0.722672 Bi\n0.737684 0.762316 0.750000 Bi\n0.262316 0.237684 0.250000 Bi\n0.762316 0.737684 0.250000 Bi\n0.237684 0.262316 0.750000 Bi\n0.952263 0.047737 0.968773 Bi\n0.047737 0.952263 0.031227 Bi\n0.547737 0.452263 0.468773 Bi\n0.452263 0.547737 0.531227 Bi\n0.753608 0.753608 -0.000000 Bi\n0.246392 0.246392 -0.000000 Bi\n0.746392 0.746392 0.500000 Bi\n0.253608 0.253608 0.500000 Bi\n0.617142 0.382858 0.875311 Bi\n0.382858 0.617142 0.124689 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104\ndirect\n0.758999 0.096963 0.021205 Ti\n0.846963 0.325758 0.837964 Ti\n0.174242 0.653037 0.162036 Ti\n0.903037 0.924242 0.662036 Ti\n0.762206 0.424242 0.021205 Ti\n0.487794 0.008999 0.162036 Ti\n0.258999 0.237794 0.662036 Ti\n0.491001 0.012206 0.837964 Ti\n0.250000 0.250000 0.000000 Ti\n0.262206 0.241001 0.337964 Ti\n0.075758 0.737794 0.978795 Ti\n0.987794 0.825758 0.478795 Ti\n0.403037 0.741001 0.978795 Ti\n0.500000 0.000000 0.500000 Ti\n0.346963 0.508999 0.521205 Ti\n0.000000 0.500000 0.500000 Ti\n0.991001 0.153037 0.478795 Ti\n0.575758 0.596963 0.337964 Ti\n0.674242 0.512206 0.521205 Ti\n0.750000 0.750000 0.000000 Ti\n0.285979 0.946243 0.484655 B\n0.211959 0.523279 0.820094 B\n0.364342 0.691091 0.140036 B\n0.196243 0.035979 0.984655 B\n0.775694 0.635658 0.326750 B\n0.198675 0.714021 0.660264 B\n0.885658 0.525694 0.826750 B\n0.696243 0.711588 0.160264 B\n0.051055 0.191091 0.326750 B\n0.641865 0.453185 0.679906 B\n0.461588 0.801325 0.515345 B\n0.046815 0.858135 0.320094 B\n0.053757 0.538412 0.339736 B\n0.788412 0.803757 0.839736 B\n0.108135 0.796815 0.820094 B\n0.288412 0.448675 0.984655 B\n0.608135 0.788041 0.311320 B\n0.038041 0.358135 0.811320 B\n0.538041 0.726721 0.679906 B\n0.785979 0.301325 0.339736 B\n0.141865 0.461959 0.188680 B\n0.198945 0.025694 0.640036 B\n0.711959 0.891865 0.688680 B\n0.773279 0.961959 0.320094 B\n0.961588 0.446243 0.660264 B\n0.703185 0.391865 0.179906 B\n0.808909 0.135658 0.859964 B\n0.385658 0.558909 0.359964 B\n0.698675 0.038412 0.484655 B\n0.698945 0.058909 0.173250 B\n0.273279 0.953185 0.811320 B\n0.476721 0.296815 0.688680 B\n0.974306 0.614342 0.173250 B\n0.976721 0.288041 0.179906 B\n0.964021 0.948675 0.160264 B\n0.051325 0.211588 0.015345 B\n0.474306 0.301055 0.359964 B\n0.203185 0.023279 0.311320 B\n0.551055 0.224306 0.859964 B\n0.308909 0.448945 0.673250 B\n0.864342 0.724306 0.673250 B\n0.553757 0.214021 0.515345 B\n0.546815 0.226721 0.188680 B\n0.441091 0.801055 0.826750 B\n0.275694 0.948945 0.140036 B\n0.551325 0.535979 0.839736 B\n0.941091 0.114342 0.640036 B\n0.464021 0.303757 0.015345 B\n0.587715 0.110448 0.857390 O\n0.356279 0.335480 0.674922 O\n0.393721 0.914520 0.825078 O\n0.445267 0.263900 0.211390 O\n0.666200 0.002856 0.335470 O\n0.891707 0.755535 0.817363 O\n0.211130 0.742345 0.794557 O\n0.083427 0.552212 0.794557 O\n0.980325 0.003058 0.642610 O\n0.496942 0.519675 0.357390 O\n0.269675 0.412285 0.522734 O\n0.087715 0.230325 0.477266 O\n0.089442 0.568643 0.174922 O\n0.804733 0.516123 0.318633 O\n0.166573 0.461130 0.968785 O\n0.389552 0.912285 0.142610 O\n0.538870 0.507655 0.705443 O\n0.711130 0.916573 0.468785 O\n0.052509 0.233877 0.788610 O\n0.824344 0.141707 0.636172 O\n0.925656 0.108293 0.863828 O\n0.818643 0.839442 0.674922 O\n0.483877 0.802509 0.288610 O\n0.038870 0.333427 0.031215 O\n0.666573 0.697788 0.705443 O\n0.589442 0.414520 0.520799 O\n0.244465 0.061828 0.136172 O\n0.497144 0.833800 0.664530 O\n0.013900 0.302509 0.318633 O\n0.757655 0.288870 0.205443 O\n0.766123 0.554733 0.818633 O\n0.360448 0.337715 0.357390 O\n0.858293 0.494465 0.682637 O\n0.166200 0.830730 0.663344 O\n0.080730 0.916200 0.163344 O\n0.667385 0.330730 0.664530 O\n0.425656 0.561828 0.817363 O\n0.447788 0.242345 0.531215 O\n0.085480 0.910558 0.479201 O\n0.480325 0.837715 0.977266 O\n0.856279 0.181357 0.020799 O\n0.252856 0.416200 0.835470 O\n0.358293 0.675656 0.363828 O\n0.167385 0.502856 0.336656 O\n0.405847 0.905847 0.500000 O\n0.594153 0.094153 0.500000 O\n0.662285 0.019675 0.022734 O\n0.505535 0.188172 0.363828 O\n0.947788 0.416573 0.205443 O\n0.945267 0.733877 0.181367 O\n0.889552 0.746942 0.477266 O\n0.552509 0.763900 0.818633 O\n0.769675 0.246942 0.857390 O\n0.997144 0.332615 0.663344 O\n0.164520 0.143721 0.325078 O\n0.438172 0.255535 0.863828 O\n0.992345 0.961130 0.294557 O\n0.585480 0.106279 0.174922 O\n0.996942 0.639552 0.977266 O\n0.744465 0.608293 0.182637 O\n0.582615 0.747144 0.163344 O\n0.583427 0.788870 0.531215 O\n0.938172 0.074344 0.182637 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O\n0.311828 0.994465 0.636172 O\n0.094153 0.594153 0.500000 O\n0.660558 0.681357 0.325078 O\n0.160558 0.835480 0.979201 O\n0.197491 0.486100 0.681367 O\n0.318643 0.643721 0.979201 O\n0.155847 0.155847 0.000000 O\n0.324344 0.688172 0.682637 O\n","nsites":172,"nelements":3,"elements":["Ti","B","O"],"chemical_system":"B-O-Ti","density":3.672927473986894,"density_atomic":0.12115284541398912,"volume":1419.6942664636726,"volume_molar":4.970696923726269,"formula_full":"Ti20 B48 O104","formula_reduced":"Ti5(B6O13)2","formula_anonymous":"A5B12C26","energy":-1499.19536635,"energy_per_atom":-8.71625212994186,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1427.74736635,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":0.1841155,"is_theoretical":false,"updated_at":"2021-11-28T01:35:03.785000Z","spacegroup":142}]}