{"count":146323,"next":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nsites&page=12173","previous":"https://simmate.org/third-parties/MatprojStructure/?format=json&ordering=nsites&page=12171","results":[{"id":"mp-1201694","created_at":"2022-09-04T14:43:23.553063Z","structure_string":"K8 Tc36 O108 F44\n1.0\n8.554892 0.000000 -0.405353\n0.000000 14.664293 0.000000\n0.006460 0.000000 25.700964\nK Tc O F\n8 36 108 44\ndirect\n0.746189 0.449271 0.776383 K\n0.253811 0.949271 0.723617 K\n0.253811 0.550729 0.223617 K\n0.746189 0.050729 0.276383 K\n0.685531 0.711539 0.501252 K\n0.314469 0.211539 0.998748 K\n0.314469 0.288461 0.498748 K\n0.685531 0.788461 0.001252 K\n0.036227 0.664578 0.690120 Tc\n0.963773 0.164578 0.809880 Tc\n0.963773 0.335422 0.309880 Tc\n0.036227 0.835422 0.190120 Tc\n0.449206 0.676589 0.668345 Tc\n0.550794 0.176589 0.831655 Tc\n0.550794 0.323411 0.331655 Tc\n0.449206 0.823411 0.168345 Tc\n0.183605 0.594276 0.565196 Tc\n0.816395 0.094276 0.934804 Tc\n0.816395 0.405724 0.434804 Tc\n0.183605 0.905724 0.065196 Tc\n0.421252 0.642734 0.861521 Tc\n0.578748 0.142734 0.638479 Tc\n0.578748 0.357266 0.138479 Tc\n0.421252 0.857266 0.361521 Tc\n0.008509 0.657546 0.885475 Tc\n0.991491 0.157546 0.614525 Tc\n0.991491 0.342454 0.114525 Tc\n0.008509 0.842454 0.385475 Tc\n0.194642 0.435842 0.877405 Tc\n0.805358 0.935842 0.622595 Tc\n0.805358 0.564158 0.122595 Tc\n0.194642 0.064158 0.377405 Tc\n0.705958 0.412736 0.951781 Tc\n0.294042 0.912736 0.548219 Tc\n0.294042 0.587264 0.048219 Tc\n0.705958 0.087264 0.451781 Tc\n0.718955 0.438503 0.595686 Tc\n0.281045 0.938503 0.904314 Tc\n0.281045 0.561497 0.404314 Tc\n0.718955 0.061497 0.095686 Tc\n0.259654 0.365561 0.701217 Tc\n0.740346 0.865561 0.798783 Tc\n0.740346 0.634439 0.298783 Tc\n0.259654 0.134439 0.201217 Tc\n0.088765 0.761889 0.723271 O\n0.911235 0.261889 0.776729 O\n0.911235 0.238111 0.276729 O\n0.088765 0.738111 0.223271 O\n0.949937 0.596512 0.734530 O\n0.050063 0.096512 0.765470 O\n0.050063 0.403488 0.265470 O\n0.949937 0.903488 0.234531 O\n0.886676 0.699530 0.648488 O\n0.113324 0.199530 0.851512 O\n0.113324 0.300470 0.351512 O\n0.886676 0.800470 0.148488 O\n0.593692 0.614203 0.699505 O\n0.406308 0.114203 0.800495 O\n0.406308 0.385797 0.300495 O\n0.593692 0.885797 0.199505 O\n0.425271 0.770641 0.706704 O\n0.574729 0.270641 0.793296 O\n0.574729 0.229359 0.293296 O\n0.425271 0.729359 0.206704 O\n0.531819 0.720057 0.614237 O\n0.468181 0.220057 0.885763 O\n0.468181 0.279943 0.385763 O\n0.531819 0.779943 0.114237 O\n0.319285 0.651213 0.530410 O\n0.680715 0.151213 0.969590 O\n0.680715 0.348787 0.469590 O\n0.319285 0.848787 0.030410 O\n0.010219 0.641834 0.543363 O\n0.989781 0.141834 0.956637 O\n0.989781 0.358166 0.456637 O\n0.010219 0.858166 0.043363 O\n0.181542 0.486208 0.540032 O\n0.818458 0.986208 0.959968 O\n0.818458 0.513792 0.459968 O\n0.181542 0.013792 0.040032 O\n0.373403 0.737869 0.825631 O\n0.626597 0.237869 0.674369 O\n0.626597 0.262131 0.174369 O\n0.373403 0.762131 0.325631 O\n0.509027 0.573375 0.817973 O\n0.490973 0.073375 0.682027 O\n0.490973 0.426625 0.182027 O\n0.509027 0.926625 0.317973 O\n0.568938 0.677685 0.904008 O\n0.431062 0.177685 0.595992 O\n0.431062 0.322315 0.095992 O\n0.568938 0.822315 0.404008 O\n0.927245 0.705370 0.938485 O\n0.072755 0.205370 0.561515 O\n0.072755 0.294630 0.061515 O\n0.927245 0.794630 0.438485 O\n0.030777 0.746298 0.843192 O\n0.969223 0.246299 0.656808 O\n0.969223 0.253702 0.156808 O\n0.030777 0.753702 0.343192 O\n0.861350 0.594910 0.855496 O\n0.138650 0.094910 0.644504 O\n0.138650 0.405090 0.144504 O\n0.861350 0.905090 0.355496 O\n0.012195 0.414686 0.849771 O\n0.987805 0.914686 0.650229 O\n0.987805 0.585314 0.150229 O\n0.012195 0.085314 0.349771 O\n0.218738 0.358964 0.927095 O\n0.781262 0.858964 0.572905 O\n0.781262 0.641036 0.072905 O\n0.218738 0.141036 0.427095 O\n0.315692 0.399224 0.830579 O\n0.684308 0.899224 0.669421 O\n0.684308 0.600776 0.169421 O\n0.315692 0.100776 0.330579 O\n0.672357 0.411173 0.885688 O\n0.327643 0.911173 0.614312 O\n0.327643 0.588827 0.114312 O\n0.672357 0.088827 0.385688 O\n0.874765 0.354781 0.966450 O\n0.125235 0.854781 0.533550 O\n0.125235 0.645219 0.033550 O\n0.874765 0.145219 0.466450 O\n0.728704 0.522654 0.971916 O\n0.271296 0.022654 0.528084 O\n0.271296 0.477346 0.028084 O\n0.728704 0.977346 0.471916 O\n0.555526 0.377451 0.577769 O\n0.444474 0.877451 0.922231 O\n0.444474 0.622549 0.422231 O\n0.555526 0.122549 0.077769 O\n0.876024 0.388356 0.569356 O\n0.123976 0.888356 0.930644 O\n0.123976 0.611644 0.430644 O\n0.876024 0.111644 0.069356 O\n0.699181 0.545703 0.570145 O\n0.300819 0.045703 0.929855 O\n0.300819 0.454297 0.429855 O\n0.699181 0.954297 0.070145 O\n0.239776 0.361223 0.634903 O\n0.760224 0.861223 0.865097 O\n0.760224 0.638777 0.365097 O\n0.239776 0.138777 0.134903 O\n0.274132 0.256716 0.724366 O\n0.725868 0.756716 0.775634 O\n0.725868 0.743284 0.275634 O\n0.274132 0.243284 0.224366 O\n0.099763 0.416223 0.725884 O\n0.900237 0.916223 0.774116 O\n0.900237 0.583777 0.274116 O\n0.099763 0.083777 0.225884 O\n0.069570 0.555619 0.634381 F\n0.930430 0.055619 0.865619 F\n0.930430 0.444381 0.365619 F\n0.069570 0.944381 0.134381 F\n0.265391 0.613426 0.708569 F\n0.734609 0.113426 0.791431 F\n0.734609 0.386574 0.291431 F\n0.265391 0.886574 0.208569 F\n0.372544 0.562818 0.620656 F\n0.627456 0.062818 0.879344 F\n0.627456 0.437182 0.379344 F\n0.372544 0.937182 0.120656 F\n0.209835 0.704493 0.627445 F\n0.790165 0.204493 0.872555 F\n0.790165 0.295507 0.372555 F\n0.209835 0.795507 0.127445 F\n0.379529 0.521410 0.907403 F\n0.620471 0.021410 0.592597 F\n0.620471 0.478590 0.092597 F\n0.379529 0.978590 0.407403 F\n0.244397 0.682906 0.913284 F\n0.755603 0.182906 0.586716 F\n0.755603 0.317094 0.086716 F\n0.244397 0.817094 0.413284 F\n0.082327 0.535621 0.924376 F\n0.917673 0.035621 0.575624 F\n0.917673 0.464379 0.075624 F\n0.082327 0.964379 0.424376 F\n0.188009 0.577158 0.838273 F\n0.811991 0.077158 0.661727 F\n0.811991 0.422842 0.161727 F\n0.188009 0.922842 0.338273 F\n0.541237 0.356905 0.984742 F\n0.458763 0.856905 0.515258 F\n0.458763 0.643095 0.015258 F\n0.541237 0.143095 0.484742 F\n0.752167 0.442389 0.667811 F\n0.247833 0.942389 0.832189 F\n0.247833 0.557611 0.332189 F\n0.752167 0.057611 0.167811 F\n0.443588 0.428684 0.719334 F\n0.556412 0.928684 0.780666 F\n0.556412 0.571316 0.280666 F\n0.443588 0.071316 0.219334 F\n","nsites":196,"nelements":4,"elements":["K","Tc","O","F"],"chemical_system":"F-K-O-Tc","density":3.2984837099582274,"density_atomic":0.060789115606447494,"volume":3224.2614166147137,"volume_molar":9.906610254025923,"formula_full":"K8 Tc36 O108 F44","formula_reduced":"K2Tc9O27F11","formula_anonymous":"A2B9C11D27","energy":-1403.41438521,"energy_per_atom":-7.160277475561225,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1308.89038521,"band_gap":2.6543,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.049044,"is_theoretical":false,"updated_at":"2021-11-28T01:36:14.584000Z","spacegroup":14},{"id":"mp-1202148","created_at":"2022-09-04T14:48:11.419682Z","structure_string":"B2 P8 H72 Rh2 C72 F40\n1.0\n11.547376 0.003501 -4.166052\n-3.176035 11.953724 -3.248695\n0.002406 0.000166 16.051324\nB P H Rh C F\n2 8 72 2 72 40\ndirect\n0.394684 0.671727 0.744277 B\n0.605316 0.328273 0.255723 B\n0.833992 0.124473 0.866671 P\n0.166008 0.875527 0.133329 P\n0.893220 0.384722 0.744181 P\n0.106780 0.615278 0.255819 P\n0.095041 0.278323 0.884504 P\n0.904959 0.721677 0.115496 P\n0.774112 0.106687 0.637026 P\n0.225888 0.893313 0.362974 P\n0.157415 0.225076 0.754485 H\n0.842585 0.774924 0.245515 H\n0.171227 0.371945 0.792797 H\n0.828773 0.628055 0.207203 H\n0.280445 0.314579 0.859028 H\n0.719555 0.685421 0.140972 H\n0.654707 0.192453 0.835612 H\n0.345293 0.807547 0.164388 H\n0.622762 0.051635 0.762790 H\n0.377238 0.948365 0.237210 H\n0.643498 0.079930 0.882504 H\n0.356502 0.920070 0.117496 H\n0.973331 0.587252 0.809205 H\n0.026669 0.412748 0.190795 H\n0.996134 0.523554 0.899122 H\n0.003866 0.476446 0.100878 H\n0.089380 0.516861 0.834085 H\n0.910620 0.483139 0.165915 H\n0.984349 0.398399 0.632871 H\n0.015651 0.601601 0.367129 H\n0.826029 0.343405 0.574342 H\n0.173971 0.656595 0.425658 H\n0.888049 0.489539 0.636022 H\n0.111951 0.510461 0.363978 H\n0.570437 0.129415 0.587885 H\n0.429563 0.870585 0.412115 H\n0.660110 0.212986 0.549528 H\n0.339890 0.787014 0.450472 H\n0.603633 0.066176 0.489145 H\n0.396367 0.933824 0.510855 H\n0.802184 0.956441 0.910549 H\n0.197816 0.043559 0.089451 H\n0.801466 0.923937 0.795407 H\n0.198534 0.076063 0.204593 H\n0.940183 0.981254 0.894428 H\n0.059817 0.018746 0.105572 H\n0.985909 0.209243 0.027107 H\n0.014091 0.790757 0.972893 H\n0.870650 0.281022 0.004699 H\n0.129350 0.718978 0.995301 H\n0.843439 0.150654 0.025472 H\n0.156561 0.849346 0.974528 H\n0.891239 0.180146 0.558452 H\n0.108761 0.819854 0.441548 H\n0.953073 0.082347 0.609044 H\n0.046927 0.917653 0.390956 H\n0.823262 0.033271 0.501978 H\n0.176738 0.966729 0.498022 H\n0.270218 0.400490 0.022620 H\n0.729782 0.599510 0.977380 H\n0.164371 0.476147 0.980509 H\n0.835629 0.523853 0.019491 H\n0.137375 0.388057 0.045605 H\n0.862625 0.611943 0.954395 H\n0.246245 0.189598 0.957690 H\n0.753755 0.810402 0.042310 H\n0.112012 0.148868 0.974024 H\n0.887988 0.851132 0.025976 H\n0.118942 0.088915 0.862940 H\n0.881058 0.911085 0.137060 H\n0.674585 0.345780 0.684229 H\n0.325415 0.654220 0.315771 H\n0.742041 0.416942 0.807293 H\n0.257959 0.583058 0.192707 H\n0.743045 0.492526 0.727776 H\n0.256955 0.507474 0.272224 H\n0.674659 0.911204 0.542173 H\n0.325341 0.088796 0.457827 H\n0.795071 0.923582 0.648118 H\n0.204929 0.076418 0.351882 H\n0.655099 0.945105 0.650354 H\n0.344901 0.054895 0.349646 H\n0.898271 0.224542 0.785378 Rh\n0.101729 0.775458 0.214622 Rh\n0.412574 0.657133 0.917399 C\n0.587426 0.342867 0.082601 C\n0.506841 0.679862 0.706910 C\n0.493159 0.320138 0.293090 C\n0.528233 0.808362 0.062616 C\n0.471767 0.191638 0.937384 C\n0.514734 0.824083 0.913444 C\n0.485266 0.175917 0.086556 C\n0.716685 0.693254 0.723277 C\n0.283315 0.306746 0.276723 C\n0.338554 0.850449 0.688957 C\n0.661446 0.149551 0.311043 C\n0.309472 0.758748 0.717161 C\n0.690528 0.241252 0.282839 C\n0.685213 0.672420 0.627610 C\n0.314787 0.327580 0.372390 C\n0.205234 0.753546 0.735686 C\n0.794766 0.246454 0.264314 C\n0.230879 0.297982 0.600179 C\n0.769121 0.702018 0.399821 C\n0.480678 0.658226 0.610987 C\n0.519322 0.341774 0.389013 C\n0.454196 0.700396 0.015252 C\n0.545804 0.299604 0.984748 C\n0.165124 0.371855 0.572269 C\n0.834876 0.628145 0.427731 C\n0.271496 0.929256 0.679102 C\n0.728504 0.070744 0.320898 C\n0.212597 0.487281 0.617585 C\n0.787403 0.512719 0.382415 C\n0.134802 0.829535 0.726316 C\n0.865198 0.170465 0.273684 C\n0.564927 0.654671 0.570650 C\n0.435073 0.345329 0.429350 C\n0.557418 0.871617 0.010529 C\n0.442582 0.128383 0.989471 C\n0.386681 0.456441 0.716915 C\n0.613319 0.543559 0.283085 C\n0.168303 0.918553 0.697384 C\n0.831697 0.081447 0.302616 C\n0.343772 0.341210 0.673126 C\n0.656228 0.658790 0.326874 C\n0.442640 0.714975 0.861630 C\n0.557360 0.285025 0.138370 C\n0.324691 0.535550 0.692805 C\n0.675309 0.464450 0.307195 C\n0.628675 0.695953 0.760248 C\n0.371325 0.304047 0.239752 C\n0.184665 0.299751 0.816252 C\n0.815335 0.700249 0.183748 C\n0.673267 0.110651 0.833845 C\n0.326733 0.889349 0.166155 C\n0.998194 0.515890 0.830027 C\n0.001806 0.484110 0.169973 C\n0.898023 0.405653 0.636518 C\n0.101977 0.594347 0.363482 C\n0.639128 0.131102 0.558268 C\n0.360872 0.868898 0.441732 C\n0.845699 0.982976 0.867037 C\n0.154301 0.017024 0.132963 C\n0.889040 0.198239 0.993144 C\n0.110960 0.801761 0.006856 C\n0.869365 0.100091 0.569907 C\n0.130635 0.899909 0.430093 C\n0.174341 0.397344 0.993684 C\n0.825659 0.602656 0.006316 C\n0.148076 0.165286 0.923417 C\n0.851924 0.834714 0.076583 C\n0.749414 0.412607 0.740293 C\n0.250586 0.587393 0.259707 C\n0.719267 0.957309 0.617748 C\n0.280733 0.042691 0.382252 C\n0.338267 0.551887 0.878799 F\n0.661733 0.448113 0.121201 F\n0.142873 0.551709 0.582269 F\n0.857127 0.448291 0.417731 F\n0.629157 0.977458 0.055128 F\n0.370843 0.022542 0.944872 F\n0.498032 0.492447 0.787620 F\n0.501968 0.507553 0.212380 F\n0.833259 0.710048 0.780143 F\n0.166741 0.289952 0.219857 F\n0.670893 0.714897 0.854405 F\n0.329107 0.285103 0.145595 F\n0.549996 0.890751 0.868221 F\n0.450004 0.109249 0.131779 F\n0.168865 0.670808 0.767133 F\n0.831135 0.329192 0.232867 F\n0.439300 0.871195 0.670897 F\n0.560700 0.128805 0.329103 F\n0.056647 0.330526 0.499238 F\n0.943353 0.669474 0.500762 F\n0.307726 0.017229 0.653507 F\n0.692274 0.982771 0.346493 F\n0.422449 0.638250 0.064507 F\n0.577551 0.361750 0.935493 F\n0.365027 0.639043 0.550248 F\n0.634973 0.360957 0.449752 F\n0.571956 0.850740 0.157000 F\n0.428044 0.149260 0.843000 F\n0.531690 0.634349 0.477065 F\n0.468310 0.365651 0.522935 F\n0.410509 0.270541 0.699689 F\n0.589491 0.729459 0.300310 F\n0.769415 0.669139 0.591271 F\n0.230585 0.330861 0.408729 F\n0.102374 0.994509 0.688928 F\n0.897626 0.005491 0.311072 F\n0.035768 0.819306 0.746521 F\n0.964232 0.180694 0.253479 F\n0.186396 0.186241 0.555978 F\n0.813604 0.813759 0.444022 F\n","nsites":196,"nelements":6,"elements":["B","P","H","Rh","C","F"],"chemical_system":"B-C-F-H-P-Rh","density":1.6279896458212915,"density_atomic":0.08845014852262185,"volume":2215.9374887863687,"volume_molar":6.808514016751243,"formula_full":"B2 P8 H72 Rh2 C72 F40","formula_reduced":"BP4H36Rh(C9F5)4","formula_anonymous":"ABC4D20E36F36","energy":-1162.74356757,"energy_per_atom":-5.932365140663266,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1144.26356757,"band_gap":2.5166,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:25.872000Z","spacegroup":2},{"id":"mp-1203987","created_at":"2022-09-04T14:48:11.230615Z","structure_string":"Co4 P12 H132 C44 I4\n1.0\n-9.421626 0.000000 -0.062228\n-0.095809 0.000000 -14.555415\n0.000000 -16.830831 0.000000\nCo P H C I\n4 12 132 44 4\ndirect\n0.735513 0.794061 0.550883 Co\n0.264487 0.705939 0.050883 Co\n0.264487 0.205939 0.449117 Co\n0.735513 0.294061 0.949117 Co\n0.706393 0.903767 0.647991 P\n0.293607 0.596233 0.147991 P\n0.293607 0.096233 0.352009 P\n0.706393 0.403767 0.852009 P\n0.968875 0.753631 0.586359 P\n0.031125 0.746369 0.086359 P\n0.031125 0.246369 0.413641 P\n0.968875 0.253631 0.913641 P\n0.702908 0.680325 0.460428 P\n0.297092 0.819675 0.960428 P\n0.297092 0.319675 0.539572 P\n0.702908 0.180325 0.039572 P\n0.858989 0.942374 0.501875 H\n0.141011 0.557626 0.001875 H\n0.141011 0.057626 0.498125 H\n0.858989 0.442374 0.998125 H\n0.907629 0.848849 0.438677 H\n0.092371 0.651151 0.938677 H\n0.092371 0.151151 0.561323 H\n0.907629 0.348849 0.061323 H\n0.739453 0.903489 0.428261 H\n0.260547 0.596511 0.928261 H\n0.260547 0.096511 0.571739 H\n0.739453 0.403489 0.071739 H\n0.546692 0.838046 0.441162 H\n0.453308 0.661954 0.941162 H\n0.453308 0.161954 0.558838 H\n0.546692 0.338046 0.058838 H\n0.459136 0.808976 0.531967 H\n0.540864 0.691024 0.031967 H\n0.540864 0.191024 0.468033 H\n0.459136 0.308976 0.968033 H\n0.539858 0.918501 0.518317 H\n0.460142 0.581499 0.018317 H\n0.460142 0.081499 0.481683 H\n0.539858 0.418501 0.981683 H\n0.742207 0.065350 0.679564 H\n0.257793 0.434650 0.179564 H\n0.257793 0.934650 0.320436 H\n0.742207 0.565350 0.820436 H\n0.888027 0.020670 0.623039 H\n0.111973 0.479330 0.123039 H\n0.111973 0.979330 0.376961 H\n0.888027 0.520670 0.876961 H\n0.724297 0.048918 0.575037 H\n0.275703 0.451082 0.075037 H\n0.275703 0.951082 0.424963 H\n0.724297 0.548918 0.924963 H\n0.712768 0.835175 0.779832 H\n0.287232 0.664825 0.279832 H\n0.287232 0.164825 0.220168 H\n0.712768 0.335175 0.720168 H\n0.887966 0.859618 0.747632 H\n0.112034 0.640382 0.247632 H\n0.112034 0.140382 0.252368 H\n0.887966 0.359618 0.752368 H\n0.774593 0.950882 0.781406 H\n0.225407 0.549118 0.281406 H\n0.225407 0.049118 0.218594 H\n0.774593 0.450882 0.718594 H\n0.466794 0.970308 0.630808 H\n0.533206 0.529692 0.130808 H\n0.533206 0.029692 0.369192 H\n0.466794 0.470308 0.869192 H\n0.466723 0.871434 0.693905 H\n0.533277 0.628566 0.193905 H\n0.533277 0.128566 0.306095 H\n0.466723 0.371434 0.806095 H\n0.529071 0.979649 0.730326 H\n0.470929 0.520351 0.230326 H\n0.470929 0.020351 0.269674 H\n0.529071 0.479649 0.769674 H\n0.940572 0.678556 0.715372 H\n0.059428 0.821444 0.215371 H\n0.059428 0.321444 0.284629 H\n0.940572 0.178556 0.784628 H\n0.976934 0.596979 0.639991 H\n0.023066 0.903021 0.139991 H\n0.023066 0.403021 0.360009 H\n0.976934 0.096979 0.860009 H\n0.118484 0.664294 0.678813 H\n0.881516 0.835706 0.178813 H\n0.881516 0.335706 0.321187 H\n0.118484 0.164294 0.821187 H\n0.199542 0.816288 0.625074 H\n0.800458 0.683712 0.125074 H\n0.800458 0.183712 0.374926 H\n0.199542 0.316288 0.874926 H\n0.087275 0.903602 0.584237 H\n0.912725 0.596398 0.084237 H\n0.912725 0.096398 0.415763 H\n0.087275 0.403602 0.915763 H\n0.061790 0.865307 0.683657 H\n0.938210 0.634693 0.183657 H\n0.938210 0.134693 0.316343 H\n0.061790 0.365307 0.816343 H\n0.049236 0.652315 0.475975 H\n0.950764 0.847685 0.975975 H\n0.950764 0.347685 0.524025 H\n0.049236 0.152315 0.024025 H\n0.106335 0.767397 0.463582 H\n0.893665 0.732603 0.963582 H\n0.893665 0.232603 0.536418 H\n0.106335 0.267397 0.036418 H\n0.194195 0.694057 0.532723 H\n0.805805 0.805943 0.032723 H\n0.805805 0.305943 0.467277 H\n0.194195 0.194057 0.967277 H\n0.524258 0.588695 0.392815 H\n0.475742 0.911305 0.892815 H\n0.475742 0.411305 0.607185 H\n0.524258 0.088695 0.107185 H\n0.467873 0.620489 0.490483 H\n0.532127 0.879511 0.990483 H\n0.532127 0.379511 0.509517 H\n0.467873 0.120489 0.009517 H\n0.459008 0.702189 0.411381 H\n0.540992 0.797811 0.911381 H\n0.540992 0.297811 0.588619 H\n0.459008 0.202189 0.088619 H\n0.710635 0.755459 0.330048 H\n0.289365 0.744541 0.830048 H\n0.289365 0.244541 0.669952 H\n0.710635 0.255459 0.169952 H\n0.881303 0.711862 0.357555 H\n0.118697 0.788138 0.857555 H\n0.118697 0.288138 0.642445 H\n0.881303 0.211862 0.142445 H\n0.747845 0.635569 0.322732 H\n0.252155 0.864431 0.822732 H\n0.252155 0.364431 0.677268 H\n0.747845 0.135569 0.177268 H\n0.892037 0.567978 0.490851 H\n0.107963 0.932022 0.990851 H\n0.107963 0.432022 0.509149 H\n0.892037 0.067978 0.009149 H\n0.725718 0.535735 0.531868 H\n0.274282 0.964265 0.031868 H\n0.274282 0.464265 0.468132 H\n0.725718 0.035735 0.968132 H\n0.759309 0.520563 0.427871 H\n0.240691 0.979437 0.927871 H\n0.240691 0.479437 0.572129 H\n0.759309 0.020563 0.072129 H\n0.819863 0.880759 0.471836 C\n0.180137 0.619241 0.971836 C\n0.180137 0.119241 0.528164 C\n0.819863 0.380759 0.028164 C\n0.550305 0.844607 0.506272 C\n0.449695 0.655393 0.006272 C\n0.449695 0.155393 0.493728 C\n0.550305 0.344607 0.993728 C\n0.772015 0.020710 0.629319 C\n0.227985 0.479290 0.129319 C\n0.227985 0.979290 0.370681 C\n0.772015 0.520710 0.870681 C\n0.778310 0.885326 0.748866 C\n0.221690 0.614674 0.248866 C\n0.221690 0.114674 0.251134 C\n0.778310 0.385326 0.751134 C\n0.523721 0.934098 0.678302 C\n0.476279 0.565902 0.178302 C\n0.476279 0.065902 0.321698 C\n0.523721 0.434098 0.821698 C\n0.005420 0.664953 0.662413 C\n0.994580 0.835047 0.162413 C\n0.994580 0.335047 0.337587 C\n0.005420 0.164953 0.837587 C\n0.089884 0.843528 0.623370 C\n0.910116 0.656472 0.123370 C\n0.910116 0.156472 0.376630 C\n0.089884 0.343528 0.876630 C\n0.090237 0.712405 0.507020 C\n0.909763 0.787595 0.007020 C\n0.909763 0.287595 0.492980 C\n0.090237 0.212405 0.992980 C\n0.520493 0.644832 0.436470 C\n0.479507 0.855168 0.936470 C\n0.479507 0.355168 0.563530 C\n0.520493 0.144832 0.063530 C\n0.767169 0.697620 0.358026 C\n0.232831 0.802380 0.858026 C\n0.232831 0.302380 0.641974 C\n0.767169 0.197620 0.141974 C\n0.777700 0.564893 0.479614 C\n0.222300 0.935107 0.979614 C\n0.222300 0.435107 0.520386 C\n0.777700 0.064893 0.020386 C\n0.600916 0.679361 0.654895 I\n0.399084 0.820639 0.154895 I\n0.399084 0.320639 0.345105 I\n0.600916 0.179361 0.845105 I\n","nsites":196,"nelements":5,"elements":["Co","P","H","C","I"],"chemical_system":"C-Co-H-I-P","density":1.2781756706741272,"density_atomic":0.0849217510640691,"volume":2308.0070481840166,"volume_molar":7.091399652671557,"formula_full":"Co4 P12 H132 C44 I4","formula_reduced":"CoP3H33C11I","formula_anonymous":"ABC3D11E33","energy":-989.2334835299998,"energy_per_atom":-5.047109609846938,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-987.71748353,"band_gap":1.828,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:38:33.083000Z","spacegroup":14},{"id":"mp-1228185","created_at":"2022-09-04T14:47:58.860181Z","structure_string":"Ga8 As16 H102 C32 S36 O3\n1.0\n10.222926 0.000404 0.005931\n0.000512 12.891513 0.002519\n0.013752 0.004492 23.888911\nGa As H C S O\n8 16 102 32 36 3\ndirect\n0.000809 0.539197 0.601984 Ga\n0.499078 0.460828 0.102101 Ga\n0.500644 0.960883 0.398036 Ga\n0.998705 0.038800 0.897426 Ga\n0.223673 0.736654 0.644463 Ga\n0.276617 0.264613 0.144690 Ga\n0.723457 0.764790 0.355439 Ga\n0.777089 0.234892 0.855294 Ga\n0.079917 0.573548 0.746270 As\n0.420453 0.426631 0.246475 As\n0.579557 0.926701 0.253633 As\n0.921089 0.073118 0.753547 As\n0.435397 0.934498 0.693277 As\n0.063885 0.064606 0.194007 As\n0.936136 0.564622 0.305996 As\n0.563678 0.434516 0.805758 As\n0.785799 0.347675 0.551040 As\n0.714309 0.652363 0.051151 As\n0.285753 0.152357 0.448984 As\n0.213838 0.847800 0.949151 As\n0.282525 0.594512 0.520892 As\n0.217609 0.405647 0.020681 As\n0.782325 0.905731 0.479402 As\n0.718008 0.094408 0.979466 As\n0.700439 0.396188 0.455251 H\n0.799747 0.603893 0.955154 H\n0.200446 0.103797 0.544819 H\n0.299711 0.896151 0.044831 H\n0.596475 0.077852 0.677565 H\n0.903138 0.921605 0.177600 H\n0.096892 0.421613 0.322442 H\n0.403003 0.578614 0.822228 H\n0.133174 0.559903 0.847628 H\n0.366619 0.440150 0.347712 H\n0.633429 0.940160 0.152344 H\n0.866312 0.059766 0.652444 H\n0.850533 0.609822 0.775288 H\n0.649813 0.389673 0.275459 H\n0.350214 0.889726 0.224561 H\n0.150100 0.110606 0.724386 H\n0.117390 0.730986 0.495794 H\n0.382594 0.268921 0.995728 H\n0.617386 0.768946 0.504296 H\n0.882586 0.231186 0.004288 H\n0.198314 0.448843 0.810028 H\n0.301477 0.551264 0.310147 H\n0.698490 0.051263 0.189862 H\n0.801378 0.948660 0.690233 H\n0.490196 0.007437 0.787889 H\n0.010308 0.991740 0.288634 H\n0.989711 0.491727 0.211385 H\n0.510206 0.508256 0.711334 H\n0.537767 0.347664 0.556269 H\n0.962283 0.652366 0.056197 H\n0.037746 0.152349 0.443799 H\n0.462364 0.847907 0.943539 H\n0.958182 0.714324 0.795874 H\n0.541711 0.285876 0.295935 H\n0.458335 0.785957 0.204110 H\n0.041858 0.214362 0.703956 H\n0.436960 0.117975 0.654358 H\n0.062954 0.881939 0.154353 H\n0.937066 0.381930 0.345691 H\n0.563126 0.616834 0.845402 H\n0.162418 0.656063 0.434997 H\n0.337763 0.343708 0.934871 H\n0.662013 0.843600 0.565198 H\n0.837686 0.156440 0.065185 H\n0.488713 0.595886 0.464153 H\n0.011441 0.404024 0.964197 H\n0.988599 0.904089 0.535832 H\n0.511354 0.095990 0.035897 H\n0.533576 0.030590 0.611774 H\n0.966638 0.969881 0.112023 H\n0.033376 0.469822 0.388002 H\n0.466265 0.530102 0.887874 H\n0.903257 0.704658 0.723960 H\n0.596611 0.295446 0.223942 H\n0.403414 0.795477 0.276092 H\n0.096490 0.204668 0.775933 H\n0.329752 0.049080 0.766970 H\n0.170739 0.950488 0.267247 H\n0.829282 0.450437 0.232781 H\n0.670543 0.549474 0.732681 H\n0.472944 0.476018 0.502500 H\n0.027074 0.523923 0.002523 H\n0.972952 0.023990 0.497481 H\n0.527217 0.976232 0.997547 H\n0.762302 0.265373 0.455785 H\n0.738504 0.734988 0.956006 H\n0.262235 0.234651 0.544231 H\n0.237884 0.765241 0.044329 H\n0.605708 0.294457 0.619249 H\n0.894192 0.705487 0.119220 H\n0.105965 0.205470 0.380782 H\n0.391880 0.794571 0.880638 H\n0.272413 0.753949 0.461464 H\n0.227587 0.245990 0.961480 H\n0.772386 0.746047 0.538555 H\n0.727498 0.254191 0.038631 H\n0.873760 0.373673 0.453605 H\n0.626383 0.626476 0.953910 H\n0.373726 0.126346 0.546329 H\n0.126442 0.873589 0.046521 H\n0.604281 0.219154 0.555560 H\n0.895740 0.780908 0.055505 H\n0.104224 0.280852 0.444477 H\n0.395818 0.719271 0.944432 H\n0.352998 0.919426 0.792643 H\n0.146815 0.080186 0.293035 H\n0.853202 0.580185 0.206997 H\n0.646908 0.419954 0.706707 H\n0.379719 0.495292 0.439902 H\n0.120213 0.504775 0.939796 H\n0.879790 0.004785 0.560214 H\n0.620002 0.995218 0.060280 H\n0.025910 0.455718 0.826291 H\n0.473970 0.544335 0.326361 H\n0.526027 0.044325 0.173645 H\n0.973804 0.955565 0.673574 H\n0.360492 0.306388 0.706697 H\n0.138782 0.693706 0.206722 H\n0.860948 0.193542 0.293232 H\n0.274921 0.343997 0.656958 H\n0.224967 0.656056 0.157091 H\n0.775109 0.156161 0.343047 H\n0.397232 0.983209 0.769080 C\n0.103035 0.016144 0.269597 C\n0.896978 0.516092 0.230428 C\n0.602894 0.483788 0.730284 C\n0.113949 0.500344 0.815814 C\n0.385869 0.499827 0.315923 C\n0.614127 0.999814 0.184111 C\n0.885720 0.000058 0.684185 C\n0.779859 0.345432 0.469329 C\n0.720500 0.654778 0.969325 C\n0.279836 0.154591 0.530678 C\n0.220355 0.845324 0.030804 C\n0.198256 0.695985 0.472515 C\n0.301806 0.303890 0.972462 C\n0.698101 0.803934 0.527586 C\n0.801757 0.196280 0.027633 C\n0.422243 0.533178 0.476605 C\n0.077775 0.466823 0.976561 C\n0.922229 0.966878 0.523447 C\n0.577839 0.033248 0.023529 C\n0.929411 0.661845 0.761894 C\n0.570621 0.338260 0.261900 C\n0.429432 0.838323 0.238131 C\n0.070728 0.161935 0.737941 C\n0.613580 0.296983 0.573628 C\n0.886467 0.703061 0.073595 C\n0.113607 0.203022 0.426408 C\n0.386431 0.797121 0.926360 C\n0.508657 0.054543 0.654470 C\n0.991134 0.945276 0.154648 C\n0.008879 0.445258 0.345382 C\n0.490583 0.554198 0.845127 C\n0.942163 0.260251 0.584319 S\n0.557582 0.739958 0.083975 S\n0.442204 0.239680 0.415510 S\n0.059118 0.758960 0.915838 S\n0.034304 0.450128 0.686016 S\n0.465232 0.549976 0.185896 S\n0.534718 0.050051 0.314078 S\n0.966349 0.950061 0.813821 S\n0.243094 0.913952 0.650124 S\n0.254362 0.087280 0.149876 S\n0.745647 0.587377 0.350030 S\n0.753591 0.412738 0.850140 S\n0.150656 0.463537 0.540075 S\n0.349473 0.536374 0.039972 S\n0.650679 0.036443 0.459825 S\n0.849801 0.963891 0.960315 S\n0.787402 0.514957 0.574417 S\n0.712511 0.485020 0.074180 S\n0.287272 0.985033 0.425631 S\n0.212247 0.014816 0.925715 S\n0.558872 0.803691 0.692155 S\n0.936330 0.193842 0.194212 S\n0.063948 0.693696 0.305551 S\n0.435050 0.306350 0.805965 S\n0.258839 0.663982 0.732738 S\n0.241481 0.336355 0.232900 S\n0.758497 0.836261 0.267061 S\n0.742141 0.163928 0.767185 S\n0.019623 0.713061 0.610561 S\n0.480439 0.286846 0.110331 S\n0.519434 0.786877 0.389498 S\n0.980502 0.213157 0.889826 S\n0.390161 0.666709 0.590051 S\n0.110222 0.334203 0.090088 S\n0.889780 0.834206 0.409986 S\n0.610509 0.165879 0.910167 S\n0.341621 0.292889 0.667134 O\n0.158495 0.707452 0.167217 O\n0.841352 0.207589 0.332698 O\n","nsites":197,"nelements":6,"elements":["Ga","As","H","C","S","O"],"chemical_system":"As-C-Ga-H-O-S","density":1.8175719110411135,"density_atomic":0.06257356913075189,"volume":3148.2941238073636,"volume_molar":9.624096633222747,"formula_full":"Ga8 As16 H102 C32 S36 O3","formula_reduced":"Ga8As16H102C32(S12O)3","formula_anonymous":"A3B8C16D32E36F102","energy":-966.6830862,"energy_per_atom":-4.90702074213198,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-946.5140862,"band_gap":2.5981,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":2.98e-05,"is_theoretical":true,"updated_at":"2021-11-28T01:38:20.385000Z","spacegroup":1},{"id":"mp-686514","created_at":"2022-09-04T14:46:03.182222Z","structure_string":"Co3 Bi75 O120\n1.0\n8.462862 0.000243 -2.991527\n-4.231548 7.328608 -2.992453\n-0.001034 -0.008593 53.844578\nCo Bi O\n3 75 120\ndirect\n0.999766 0.999773 0.333327 Co\n-0.000113 -0.000113 0.166667 Co\n-0.000194 -0.000201 0.000006 Co\n0.166229 0.865305 0.945506 Bi\n0.138304 0.304410 0.968181 Bi\n0.194871 0.503352 0.889680 Bi\n0.309751 0.807869 0.857326 Bi\n0.165972 0.858723 0.777687 Bi\n0.504196 0.698005 0.972982 Bi\n0.000493 0.000466 0.833437 Bi\n0.336430 0.196249 0.917578 Bi\n0.141728 0.307505 0.801321 Bi\n0.192561 0.500442 0.722382 Bi\n0.699201 0.837029 0.918093 Bi\n0.307854 0.807430 0.690308 Bi\n0.501744 0.335890 0.866025 Bi\n0.166154 0.858273 0.610952 Bi\n0.670326 0.165418 0.977574 Bi\n0.499663 0.691842 0.805606 Bi\n0.000062 0.000062 0.666667 Bi\n0.334380 0.192555 0.750087 Bi\n0.141740 0.307916 0.634535 Bi\n0.836441 0.505595 0.949893 Bi\n0.861427 0.668061 0.861648 Bi\n0.692203 0.833853 0.749931 Bi\n0.192600 0.499849 0.555646 Bi\n0.165272 0.856791 0.443653 Bi\n0.500704 0.334528 0.698798 Bi\n0.306534 0.805997 0.523327 Bi\n0.807099 0.141488 0.884998 Bi\n0.499550 0.692229 0.638997 Bi\n0.666037 0.166574 0.810007 Bi\n0.999840 0.999867 0.499896 Bi\n0.334266 0.192615 0.583402 Bi\n0.139741 0.305594 0.467309 Bi\n0.834280 0.499856 0.782235 Bi\n0.858247 0.665569 0.694337 Bi\n0.192271 0.493195 0.387827 Bi\n0.692032 0.833857 0.583247 Bi\n0.299969 0.804877 0.355759 Bi\n0.499578 0.333801 0.532012 Bi\n0.165957 0.863048 0.278106 Bi\n0.807526 0.141845 0.717990 Bi\n0.665579 0.166004 0.643025 Bi\n0.498170 0.691536 0.471685 Bi\n0.328469 0.190641 0.415240 Bi\n0.136658 0.303053 0.300885 Bi\n0.833901 0.499582 0.615343 Bi\n0.858202 0.666023 0.527727 Bi\n0.194872 0.497434 0.221921 Bi\n0.690779 0.830960 0.415755 Bi\n0.495325 0.329219 0.365153 Bi\n0.302743 0.805457 0.189464 Bi\n0.165910 0.863348 0.111413 Bi\n0.806451 0.140875 0.551099 Bi\n0.663910 0.165793 0.476007 Bi\n0.503051 0.698395 0.305859 Bi\n0.331231 0.194621 0.249507 Bi\n0.831497 0.497108 0.448335 Bi\n0.136941 0.302806 0.134287 Bi\n0.194410 0.497319 0.055227 Bi\n0.860112 0.666303 0.360351 Bi\n0.697692 0.834347 0.250546 Bi\n0.497079 0.331215 0.199046 Bi\n0.303598 0.806809 0.023093 Bi\n0.806234 0.137080 0.383440 Bi\n0.668255 0.165044 0.310241 Bi\n0.502936 0.697259 0.139059 Bi\n0.331069 0.194414 0.082787 Bi\n0.833679 0.502546 0.282673 Bi\n0.862906 0.668583 0.194275 Bi\n0.697580 0.834191 0.083827 Bi\n0.497744 0.331349 0.032448 Bi\n0.805566 0.136732 0.217129 Bi\n0.668671 0.165957 0.143869 Bi\n0.833954 0.502788 0.116204 Bi\n0.863239 0.667895 0.027474 Bi\n0.806509 0.137641 0.050661 Bi\n0.258124 0.646251 0.979464 O\n0.123779 0.762980 0.897498 O\n0.000687 0.626101 0.833901 O\n0.002831 0.003072 0.935574 O\n0.239766 0.362269 0.937271 O\n0.000180 0.240629 0.833490 O\n0.001514 0.000315 0.873530 O\n0.394050 0.748357 0.937339 O\n0.256032 0.640703 0.813216 O\n0.384355 0.126958 0.962000 O\n0.123284 0.763066 0.729732 O\n0.361034 0.615970 0.873284 O\n0.376854 0.376878 0.896648 O\n0.000117 0.000207 0.770778 O\n-0.000011 0.625081 0.666643 O\n0.241285 0.001992 0.833486 O\n0.623007 0.393923 0.958365 O\n0.237443 0.360604 0.769295 O\n0.798674 0.797299 0.966339 O\n0.999859 0.239387 0.666678 O\n0.999909 0.999980 0.706531 O\n0.385740 0.745434 0.770538 O\n0.641008 0.879020 0.877125 O\n0.254895 0.640037 0.646157 O\n0.616317 0.238128 0.893783 O\n0.377942 0.123177 0.793877 O\n0.748716 0.622880 0.899167 O\n0.122207 0.762513 0.562795 O\n0.360084 0.615004 0.706196 O\n0.374858 0.374851 0.729174 O\n-0.000193 0.999813 0.604159 O\n0.997228 0.622750 0.499482 O\n0.239324 0.999795 0.666656 O\n0.622443 0.385069 0.790946 O\n0.236977 0.359687 0.602413 O\n0.876314 0.258698 0.941031 O\n0.760208 0.760135 0.793405 O\n0.001074 0.240367 0.499847 O\n0.999704 0.999778 0.539928 O\n0.625857 0.000335 0.833851 O\n0.384676 0.744894 0.603601 O\n0.762642 0.378968 0.854139 O\n0.639950 0.877109 0.709180 O\n0.254138 0.637812 0.479195 O\n0.615682 0.237893 0.726823 O\n0.377829 0.122909 0.627138 O\n0.745206 0.622496 0.730920 O\n0.124325 0.770018 0.395995 O\n0.359915 0.614679 0.539456 O\n0.375541 0.375451 0.562556 O\n0.996993 0.996969 0.436685 O\n0.999085 0.606891 0.332769 O\n0.239685 0.999236 0.499843 O\n0.622030 0.384871 0.624154 O\n0.227879 0.353716 0.434167 O\n0.877553 0.255219 0.773478 O\n0.760796 0.760725 0.626803 O\n0.000201 0.202568 0.333277 O\n0.999266 0.000642 0.366994 O\n0.625227 0.000134 0.666691 O\n0.377997 0.738796 0.435836 O\n0.763092 0.377950 0.687176 O\n0.639391 0.876764 0.542387 O\n0.256247 0.643309 0.312116 O\n0.376264 0.121328 0.460049 O\n0.614352 0.236686 0.559855 O\n0.744833 0.621671 0.564038 O\n0.354956 0.612353 0.371333 O\n0.124840 0.768928 0.230352 O\n0.389629 0.389387 0.397759 O\n-0.000116 -0.000227 0.268152 O\n0.000223 0.609291 0.166702 O\n0.202013 0.998372 0.333353 O\n0.616266 0.378254 0.456208 O\n0.230596 0.355563 0.268791 O\n0.876957 0.254746 0.606510 O\n0.759136 0.760335 0.459803 O\n0.999908 0.201500 0.166619 O\n-0.000025 0.000091 0.200254 O\n0.622694 0.997280 0.499432 O\n0.385488 0.742125 0.269365 O\n0.761407 0.376736 0.520117 O\n0.643732 0.872816 0.374968 O\n0.257810 0.644115 0.145842 O\n0.382391 0.125005 0.294740 O\n0.612513 0.230129 0.392303 O\n0.738644 0.616141 0.396063 O\n0.125936 0.769299 0.063968 O\n0.355980 0.613782 0.205118 O\n0.390806 0.390884 0.231766 O\n0.002842 0.610230 0.000490 O\n0.000285 0.000207 0.101567 O\n0.201786 0.000194 0.166715 O\n0.616844 0.385898 0.290280 O\n0.231234 0.356539 0.102395 O\n0.875430 0.253619 0.439551 O\n0.796928 0.797028 0.299477 O\n0.998253 0.201894 0.999980 O\n0.000166 0.000066 0.033856 O\n0.607291 -0.000098 0.332843 O\n0.386814 0.742726 0.102981 O\n0.769471 0.381343 0.353870 O\n0.643940 0.875025 0.209540 O\n0.383074 0.125272 0.128216 O\n0.613352 0.230453 0.225900 O\n0.742165 0.616859 0.230938 O\n0.356560 0.613947 0.038593 O\n0.390861 0.390973 0.065182 O\n0.202906 0.000539 0.000056 O\n0.617787 0.386702 0.123794 O\n0.874260 0.256933 0.273756 O\n0.798569 0.798453 0.133080 O\n0.609078 0.000011 0.166632 O\n0.769061 0.382756 0.187491 O\n0.644215 0.875160 0.043053 O\n0.614399 0.231726 0.059577 O\n0.742814 0.617847 0.064542 O\n0.875056 0.257955 0.107433 O\n0.610275 0.002469 0.000564 O\n0.770614 0.383551 0.021217 O\n","nsites":198,"nelements":3,"elements":["Co","Bi","O"],"chemical_system":"Bi-Co-O","density":8.836907062070892,"density_atomic":0.059295625845513,"volume":3339.200778753278,"volume_molar":10.15612985634033,"formula_full":"Co3 Bi75 O120","formula_reduced":"Co(Bi5O8)5","formula_anonymous":"AB25C40","energy":-1220.5742336,"energy_per_atom":-6.1645163313131315,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1133.2202336,"band_gap":0.4025000000000007,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":13.9068606,"is_theoretical":true,"updated_at":"2021-11-28T01:37:15.674000Z","spacegroup":5},{"id":"mp-1202135","created_at":"2022-09-04T14:42:09.209497Z","structure_string":"H96 Pt2 C64 S8 N12 O16\n1.0\n0.000000 11.159224 0.000000\n0.007800 0.000000 14.372562\n13.595877 0.000000 -3.866697\nH Pt C S N O\n96 2 64 8 12 16\ndirect\n0.815999 0.646407 0.029738 H\n0.315999 0.853593 0.970262 H\n0.184001 0.353593 0.970262 H\n0.684001 0.146407 0.029738 H\n0.693480 0.727247 0.074987 H\n0.193480 0.772753 0.925013 H\n0.306520 0.272753 0.925013 H\n0.806520 0.227247 0.074987 H\n0.689849 0.605553 0.083774 H\n0.189849 0.894447 0.916226 H\n0.310151 0.394447 0.916226 H\n0.810151 0.105553 0.083774 H\n0.495282 0.612479 0.867957 H\n0.995282 0.887521 0.132043 H\n0.504718 0.387521 0.132043 H\n0.004718 0.112479 0.867957 H\n0.490267 0.580032 0.981685 H\n0.990267 0.919968 0.018315 H\n0.509733 0.419968 0.018315 H\n0.009733 0.080032 0.981685 H\n0.502445 0.704236 0.982657 H\n0.002445 0.795764 0.017343 H\n0.497555 0.295764 0.017343 H\n0.997555 0.204236 0.982657 H\n0.369390 0.646359 0.140207 H\n0.869390 0.853641 0.859793 H\n0.630610 0.353641 0.859793 H\n0.130610 0.146359 0.140207 H\n0.471344 0.726260 0.221172 H\n0.971344 0.773740 0.778828 H\n0.528656 0.273740 0.778828 H\n0.028656 0.226260 0.221172 H\n0.465911 0.600940 0.218537 H\n0.965911 0.899060 0.781463 H\n0.534089 0.399060 0.781463 H\n0.034089 0.100940 0.218537 H\n0.424623 0.652143 0.400400 H\n0.924623 0.847857 0.599600 H\n0.575377 0.347857 0.599600 H\n0.075377 0.152143 0.400400 H\n0.422766 0.777179 0.403603 H\n0.922766 0.722821 0.596397 H\n0.577234 0.222821 0.596397 H\n0.077234 0.277179 0.403603 H\n0.293690 0.723805 0.442559 H\n0.793690 0.776195 0.557441 H\n0.706310 0.276195 0.557441 H\n0.206310 0.223805 0.442559 H\n0.876145 0.556455 0.478517 H\n0.376145 0.943545 0.521483 H\n0.123855 0.443545 0.521483 H\n0.623855 0.056455 0.478517 H\n0.934195 0.523572 0.354946 H\n0.434195 0.976428 0.645054 H\n0.065805 0.476428 0.645054 H\n0.565805 0.023572 0.354946 H\n0.819559 0.614279 0.389454 H\n0.319559 0.885721 0.610546 H\n0.180441 0.385721 0.610546 H\n0.680441 0.114279 0.389454 H\n0.621139 0.565883 0.439712 H\n0.121139 0.934117 0.560288 H\n0.378861 0.434117 0.560288 H\n0.878861 0.065883 0.439712 H\n0.587737 0.439520 0.418261 H\n0.087737 0.060480 0.581739 H\n0.412263 0.560480 0.581739 H\n0.912263 0.939520 0.418261 H\n0.689213 0.499837 0.515697 H\n0.189213 0.000163 0.484303 H\n0.310787 0.500163 0.484303 H\n0.810787 0.999837 0.515697 H\n0.796492 0.442720 0.219347 H\n0.296492 0.057280 0.780653 H\n0.203508 0.557280 0.780653 H\n0.703508 0.942720 0.219347 H\n0.648435 0.408135 0.249760 H\n0.148435 0.091865 0.750240 H\n0.351565 0.591865 0.750240 H\n0.851565 0.908135 0.249760 H\n0.685163 0.533230 0.266129 H\n0.185163 0.966770 0.733871 H\n0.314837 0.466770 0.733871 H\n0.814837 0.033230 0.266129 H\n0.838084 0.379157 0.450688 H\n0.338084 0.120843 0.549312 H\n0.161916 0.620843 0.549312 H\n0.661916 0.879157 0.450688 H\n0.742644 0.318599 0.349514 H\n0.242644 0.181401 0.650486 H\n0.257356 0.681401 0.650486 H\n0.757356 0.818599 0.349514 H\n0.889763 0.359773 0.326777 H\n0.389763 0.140227 0.673223 H\n0.110237 0.640227 0.673223 H\n0.610237 0.859773 0.326777 H\n0.000000 0.500000 -0.000000 Pt\n0.500000 -0.000000 -0.000000 Pt\n0.843250 0.580587 0.828629 C\n0.343250 0.919413 0.171371 C\n0.156750 0.419413 0.171371 C\n0.656750 0.080587 0.828629 C\n0.810760 0.564102 0.724103 C\n0.310760 0.935898 0.275897 C\n0.189240 0.435898 0.275897 C\n0.689240 0.064102 0.724103 C\n0.679705 0.571623 0.753607 C\n0.179705 0.928377 0.246393 C\n0.320295 0.428377 0.246393 C\n0.820295 0.071623 0.753607 C\n0.719911 0.594987 0.858193 C\n0.219911 0.905013 0.141807 C\n0.280089 0.405013 0.141807 C\n0.780089 0.094987 0.858193 C\n0.128368 0.655448 0.188175 C\n0.628368 0.844552 0.811825 C\n0.871632 0.344552 0.811825 C\n0.371632 0.155448 0.188175 C\n0.019754 0.687013 0.249679 C\n0.519754 0.812987 0.750321 C\n0.980246 0.312987 0.750321 C\n0.480246 0.187012 0.249679 C\n0.100425 0.711901 0.339801 C\n0.600425 0.788099 0.660199 C\n0.899575 0.288099 0.660199 C\n0.399575 0.211901 0.339801 C\n0.204390 0.683513 0.272507 C\n0.704390 0.816487 0.727493 C\n0.795610 0.316487 0.727493 C\n0.295610 0.183513 0.272507 C\n0.718638 0.652134 0.037860 C\n0.218638 0.847866 0.962140 C\n0.281362 0.347866 0.962140 C\n0.781362 0.152134 0.037860 C\n0.529369 0.630063 0.943329 C\n0.029369 0.869937 0.056671 C\n0.470631 0.369937 0.056671 C\n0.970631 0.130063 0.943329 C\n0.411999 0.663270 0.212670 C\n0.911999 0.836730 0.787330 C\n0.588001 0.336730 0.787330 C\n0.088001 0.163270 0.212670 C\n0.368091 0.711294 0.390144 C\n0.868091 0.788706 0.609856 C\n0.631909 0.288706 0.609856 C\n0.131909 0.211294 0.390144 C\n0.854935 0.547137 0.400883 C\n0.354935 0.952863 0.599117 C\n0.145065 0.452863 0.599117 C\n0.645065 0.047137 0.400883 C\n0.656569 0.495343 0.441536 C\n0.156569 0.004657 0.558464 C\n0.343431 0.504657 0.558464 C\n0.843431 0.995343 0.441536 C\n0.719371 0.462608 0.268733 C\n0.219371 0.037392 0.731267 C\n0.280629 0.537392 0.731267 C\n0.780629 0.962608 0.268733 C\n0.811280 0.374485 0.375040 C\n0.311280 0.125515 0.624960 C\n0.188720 0.625515 0.624960 C\n0.688720 0.874485 0.375040 C\n0.982687 0.582578 0.878549 S\n0.482687 0.917422 0.121451 S\n0.017313 0.417422 0.121451 S\n0.517313 0.082578 0.878549 S\n0.157630 0.604720 0.066750 S\n0.657630 0.895280 0.933250 S\n0.842370 0.395280 0.933250 S\n0.342370 0.104720 0.066750 S\n0.659988 0.622252 0.942187 N\n0.159988 0.877748 0.057813 N\n0.340012 0.377748 0.057813 N\n0.840012 0.122253 0.942187 N\n0.321633 0.685189 0.289749 N\n0.821633 0.814811 0.710251 N\n0.678367 0.314811 0.710251 N\n0.178367 0.185189 0.289749 N\n0.760280 0.470197 0.371575 N\n0.260280 0.029803 0.628425 N\n0.239720 0.529803 0.628425 N\n0.739720 0.970197 0.371575 N\n0.867471 0.550303 0.646058 O\n0.367471 0.949697 0.353942 O\n0.132529 0.449697 0.353942 O\n0.632529 0.050303 0.646058 O\n0.581624 0.558647 0.711189 O\n0.081624 0.941353 0.288811 O\n0.418376 0.441353 0.288811 O\n0.918376 0.058647 0.711189 O\n0.911415 0.693654 0.234910 O\n0.411415 0.806346 0.765090 O\n0.088585 0.306346 0.765090 O\n0.588585 0.193654 0.234910 O\n0.087998 0.742094 0.430047 O\n0.587998 0.757906 0.569953 O\n0.912002 0.257906 0.569953 O\n0.412002 0.242094 0.430047 O\n","nsites":198,"nelements":6,"elements":["H","Pt","C","S","N","O"],"chemical_system":"C-H-N-O-Pt-S","density":1.4742060326354038,"density_atomic":0.09078680889043456,"volume":2180.9335785659673,"volume_molar":6.633277271886249,"formula_full":"H96 Pt2 C64 S8 N12 O16","formula_reduced":"H48PtC32S4(N3O4)2","formula_anonymous":"AB4C6D8E32F48","energy":-1190.57706862,"energy_per_atom":-6.013015498080809,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1175.56106862,"band_gap":1.6557,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0,"is_theoretical":false,"updated_at":"2021-11-28T01:35:41.123000Z","spacegroup":14},{"id":"mp-685869","created_at":"2022-09-04T14:40:35.797713Z","structure_string":"Zn2 Bi76 O120\n1.0\n8.483003 -0.004043 -2.994251\n-4.246166 7.342460 -2.997541\n0.007317 -0.011316 53.917448\nZn Bi O\n2 76 120\ndirect\n0.000190 0.000843 0.000624 Zn\n0.997098 0.996446 0.166043 Zn\n0.182725 0.867252 0.951377 Bi\n0.143604 0.330024 0.973560 Bi\n0.176061 0.519179 0.887434 Bi\n0.197123 0.857662 0.783295 Bi\n0.350461 0.839450 0.859423 Bi\n0.506695 0.679738 0.969374 Bi\n0.144869 0.344100 0.807784 Bi\n0.320319 0.171392 0.919321 Bi\n0.691606 0.820895 0.921606 Bi\n0.162506 0.499321 0.717947 Bi\n0.191830 0.856339 0.615369 Bi\n0.507745 0.308801 0.861762 Bi\n0.335963 0.836758 0.690670 Bi\n0.498955 0.660841 0.801233 Bi\n0.701934 0.183684 0.978774 Bi\n0.143323 0.336334 0.639435 Bi\n0.818745 0.519546 0.949016 Bi\n0.307141 0.162352 0.750164 Bi\n0.661180 0.805190 0.750052 Bi\n0.164125 0.499616 0.551297 Bi\n0.855099 0.699330 0.866301 Bi\n0.002575 0.002014 0.834073 Bi\n0.191639 0.854824 0.448720 Bi\n0.498790 0.306460 0.693705 Bi\n0.335569 0.836274 0.523940 Bi\n0.696226 0.195535 0.809460 Bi\n0.842809 0.155888 0.891709 Bi\n0.500677 0.665322 0.634785 Bi\n0.144232 0.336562 0.472962 Bi\n0.307250 0.164204 0.583293 Bi\n0.805998 0.500180 0.776858 Bi\n0.664449 0.807494 0.583374 Bi\n0.157894 0.497356 0.383372 Bi\n0.856637 0.691891 0.698707 Bi\n0.194578 0.851459 0.279233 Bi\n0.499727 0.306716 0.527232 Bi\n0.338773 0.839464 0.357207 Bi\n0.692633 0.191929 0.642726 Bi\n0.838031 0.143997 0.723178 Bi\n0.499648 0.664395 0.467959 Bi\n0.138229 0.337173 0.304904 Bi\n0.304879 0.160869 0.416614 Bi\n0.807584 0.500278 0.610698 Bi\n0.856614 0.691970 0.531882 Bi\n0.661369 0.806158 0.416503 Bi\n0.158990 0.474462 0.215290 Bi\n0.000012 0.000216 0.666573 Bi\n0.000781 0.000577 0.500094 Bi\n0.184823 0.863026 0.115299 Bi\n0.497392 0.298161 0.358882 Bi\n0.311041 0.829291 0.187893 Bi\n0.836094 0.143400 0.555969 Bi\n0.692741 0.191946 0.475997 Bi\n0.501527 0.657296 0.300366 Bi\n0.135890 0.321691 0.137855 Bi\n0.291260 0.161971 0.245061 Bi\n0.804929 0.498963 0.443489 Bi\n0.853444 0.691557 0.365434 Bi\n0.655466 0.804393 0.247345 Bi\n0.171228 0.493024 0.051367 Bi\n0.488662 0.302243 0.193107 Bi\n0.326109 0.830733 0.023414 Bi\n0.508157 0.677276 0.135569 Bi\n0.839031 0.144849 0.389808 Bi\n0.682917 0.193928 0.307244 Bi\n0.303161 0.169190 0.081377 Bi\n0.805630 0.492551 0.274957 Bi\n0.680926 0.814896 0.085290 Bi\n0.863494 0.690450 0.197292 Bi\n0.997571 0.998133 0.332593 Bi\n0.494561 0.308760 0.028812 Bi\n0.825451 0.124650 0.217651 Bi\n0.690245 0.185621 0.143252 Bi\n0.813801 0.507948 0.112872 Bi\n0.863864 0.694744 0.031098 Bi\n0.830717 0.136570 0.053795 Bi\n0.240693 0.617681 0.980461 O\n0.114740 0.741032 0.892468 O\n0.373879 0.755315 0.939331 O\n0.264957 0.380218 0.937419 O\n0.371547 -0.000269 0.833044 O\n0.244419 0.625633 0.814422 O\n0.355117 0.118665 0.957250 O\n0.231150 0.230065 0.871046 O\n0.377959 0.628446 0.876652 O\n0.116690 0.737796 0.726000 O\n0.621988 0.621393 0.937223 O\n0.379559 0.754921 0.773276 O\n0.627245 0.886799 0.872822 O\n0.636872 0.375283 0.959899 O\n0.261218 0.377385 0.769739 O\n0.355297 0.115686 0.789405 O\n0.243979 0.623477 0.647288 O\n0.626809 0.259443 0.896518 O\n0.995278 0.990361 0.961367 O\n0.238302 0.239027 0.705917 O\n0.001948 0.763214 0.500508 O\n0.376198 0.620485 0.710054 O\n0.116421 0.739409 0.560157 O\n0.761438 0.642815 0.897085 O\n0.768192 0.996781 0.831671 O\n0.626931 0.626575 0.771113 O\n0.000516 0.000834 0.894630 O\n0.622233 0.883223 0.707173 O\n0.378464 0.755476 0.606510 O\n0.739302 0.356545 0.852484 O\n0.638214 0.379294 0.792250 O\n0.884001 0.235875 0.937468 O\n0.260803 0.377291 0.603613 O\n0.369820 -0.000475 0.666529 O\n0.370090 0.999704 0.500029 O\n0.360895 0.116667 0.623277 O\n0.620169 0.259813 0.729202 O\n0.244079 0.623606 0.480643 O\n0.994462 0.767504 0.832056 O\n0.997626 0.996747 0.795191 O\n0.239007 0.239506 0.539856 O\n0.755581 0.639702 0.729838 O\n0.377005 0.621233 0.543390 O\n0.115266 0.739903 0.393390 O\n0.997266 0.371806 0.833136 O\n0.629999 0.629978 0.605058 O\n0.739748 0.360221 0.686023 O\n0.623028 0.883336 0.540693 O\n0.381800 0.760694 0.440667 O\n0.884874 0.243077 0.770521 O\n0.639177 0.378869 0.625973 O\n0.260677 0.376556 0.436829 O\n0.360161 0.115874 0.456612 O\n0.241644 0.624401 0.314183 O\n0.621172 0.260337 0.562814 O\n0.225598 0.226478 0.371476 O\n0.000368 -0.000132 0.626810 O\n0.000090 0.761492 0.666559 O\n0.755616 0.639128 0.563054 O\n0.379257 0.618869 0.377262 O\n0.119330 0.737894 0.227336 O\n0.760167 0.998902 0.666159 O\n0.762138 0.000736 0.500108 O\n-0.000965 0.998666 0.728238 O\n0.629236 0.629606 0.438428 O\n-0.000471 0.369915 0.666638 O\n0.999630 0.999651 0.561609 O\n0.739751 0.360253 0.519379 O\n0.386222 0.759931 0.274198 O\n0.625793 0.884713 0.374417 O\n0.640183 0.379193 0.459494 O\n0.883451 0.244286 0.603852 O\n0.260305 0.378928 0.269581 O\n0.372987 0.998448 0.333530 O\n0.368537 0.118049 0.290015 O\n0.238165 0.616476 0.146553 O\n0.619949 0.261746 0.396146 O\n0.222162 0.227079 0.205300 O\n0.992356 0.767303 0.999058 O\n0.758948 0.642781 0.396927 O\n0.375160 0.611613 0.209416 O\n0.118023 0.735759 0.059886 O\n0.633056 0.632738 0.272037 O\n0.000352 0.370647 0.500138 O\n0.739101 0.357887 0.352245 O\n0.615889 0.877478 0.206768 O\n0.376445 0.758708 0.106781 O\n0.649866 0.390312 0.293845 O\n0.884600 0.244957 0.437465 O\n0.264190 0.382168 0.103871 O\n0.376651 0.999195 0.166436 O\n0.359985 0.118421 0.122799 O\n0.611068 0.259195 0.229199 O\n0.003523 0.002798 0.460750 O\n0.003793 0.004877 0.295621 O\n0.006752 0.778163 0.334995 O\n0.226177 0.227186 0.038083 O\n0.755704 0.640444 0.229248 O\n0.381629 0.623192 0.043868 O\n0.775165 0.002123 0.334610 O\n-0.000100 0.000256 0.395554 O\n0.001467 0.373283 0.333622 O\n0.998055 0.998650 0.229443 O\n0.623707 0.623724 0.104014 O\n0.734911 0.357923 0.186205 O\n0.616266 0.881704 0.039673 O\n0.880339 0.247705 0.270149 O\n0.643663 0.378224 0.126993 O\n0.377379 -0.000051 0.000235 O\n0.623289 0.264832 0.063912 O\n0.998684 0.997676 0.128583 O\n0.005733 0.774728 0.167527 O\n0.758947 0.640969 0.062796 O\n0.772957 0.998010 0.167609 O\n0.999641 0.999623 0.062653 O\n0.998541 0.375970 0.166432 O\n0.737156 0.358844 0.020114 O\n0.881357 0.239813 0.102754 O\n0.769569 0.000574 0.999140 O\n0.000582 0.378038 0.000231 O\n","nsites":198,"nelements":3,"elements":["Zn","Bi","O"],"chemical_system":"Bi-O-Zn","density":8.870384528855382,"density_atomic":0.058979268488112656,"volume":3357.1118305732657,"volume_molar":10.2106060559462,"formula_full":"Zn2 Bi76 O120","formula_reduced":"Zn(Bi19O30)2","formula_anonymous":"AB38C60","energy":-1206.412536,"energy_per_atom":-6.092992606060606,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1123.972536,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.423633,"is_theoretical":true,"updated_at":"2021-11-28T01:34:58.800000Z","spacegroup":5},{"id":"mp-686230","created_at":"2022-09-04T14:43:12.934105Z","structure_string":"Li40 Nb38 O120\n1.0\n4.629614 0.013148 3.152843\n3.339804 8.657528 6.323009\n0.023747 0.128197 56.181348\nLi Nb O\n40 38 120\ndirect\n0.301899 0.135655 0.027101 Li\n0.270952 0.648327 0.027381 Li\n0.273143 0.135362 0.130047 Li\n0.782252 0.391885 0.078347 Li\n0.305782 0.134700 0.226943 Li\n0.282874 0.640102 0.127981 Li\n0.768890 0.392383 0.178727 Li\n0.788225 0.885460 0.078010 Li\n0.280195 0.140800 0.328225 Li\n0.272017 0.649005 0.227267 Li\n0.781329 0.392583 0.278330 Li\n0.796877 0.903447 0.178564 Li\n0.283497 0.639114 0.328319 Li\n0.282232 0.140444 0.428029 Li\n0.781298 0.390904 0.378000 Li\n0.788349 0.886281 0.277911 Li\n0.281687 0.140635 0.528118 Li\n0.281695 0.640780 0.428107 Li\n0.781166 0.390830 0.478128 Li\n0.781148 0.890998 0.378199 Li\n0.281338 0.140647 0.628149 Li\n0.281703 0.640635 0.528106 Li\n0.781263 0.390706 0.578142 Li\n0.781244 0.890813 0.478106 Li\n0.280615 0.140690 0.728217 Li\n0.281366 0.640633 0.628148 Li\n0.781298 0.390439 0.678199 Li\n0.781274 0.890708 0.578140 Li\n0.280496 0.640745 0.728224 Li\n0.279600 0.141234 0.828226 Li\n0.781505 0.389903 0.778295 Li\n0.781259 0.890443 0.678208 Li\n0.273791 0.134247 0.930153 Li\n0.279484 0.640801 0.828291 Li\n0.783802 0.389736 0.878055 Li\n0.781812 0.889931 0.778239 Li\n0.282098 0.642196 0.927657 Li\n0.769450 0.391697 0.978925 Li\n0.782959 0.889397 0.878221 Li\n0.799978 0.903750 0.978127 Li\n0.001343 0.503770 0.998650 Nb\n0.000671 0.995226 0.100593 Nb\n0.502239 0.254476 0.049803 Nb\n0.996390 0.497460 0.100825 Nb\n0.500727 0.249953 0.150208 Nb\n0.487216 0.748384 0.052126 Nb\n0.002071 0.504382 0.198527 Nb\n0.998426 0.998615 0.300355 Nb\n0.505707 0.252709 0.249910 Nb\n0.498097 0.754350 0.149828 Nb\n0.998514 0.000493 0.400037 Nb\n0.000511 0.499824 0.300040 Nb\n0.499011 0.251031 0.350019 Nb\n0.495535 0.750115 0.251569 Nb\n0.998984 0.500455 0.400161 Nb\n0.999226 0.000472 0.500097 Nb\n0.500264 0.250295 0.450027 Nb\n0.501133 0.749121 0.350004 Nb\n0.999209 0.000237 0.600129 Nb\n0.998957 0.500449 0.500106 Nb\n0.499679 0.250459 0.550037 Nb\n0.499641 0.750531 0.450009 Nb\n0.999362 -0.000016 0.700129 Nb\n0.999207 0.500248 0.600129 Nb\n0.499196 0.250509 0.650063 Nb\n0.499729 0.750479 0.550037 Nb\n-0.000647 0.999804 0.800088 Nb\n0.999370 0.500022 0.700121 Nb\n0.498900 0.250553 0.750015 Nb\n0.499221 0.750506 0.650063 Nb\n0.001165 0.998513 0.900045 Nb\n-0.000186 0.499595 0.800067 Nb\n0.498062 0.250257 0.850163 Nb\n0.498744 0.750591 0.750032 Nb\n0.996685 0.499461 0.900372 Nb\n0.498042 0.750355 0.849976 Nb\n0.502000 0.250737 0.949636 Nb\n0.499340 0.755117 0.949557 Nb\n0.125618 0.174880 0.071246 O\n0.352582 0.364473 0.011180 O\n0.667140 0.058352 0.041369 O\n0.209999 0.433694 0.060979 O\n0.609688 0.114705 0.086256 O\n0.107957 0.679624 0.071983 O\n0.112987 0.204298 0.168209 O\n0.865175 0.303180 0.021653 O\n0.418063 0.840367 0.010911 O\n0.361066 0.358459 0.110992 O\n0.709207 0.558504 0.035490 O\n0.729766 0.056988 0.135034 O\n0.222370 0.436199 0.160645 O\n0.215723 0.934569 0.060315 O\n0.551574 0.107443 0.187200 O\n0.606572 0.603565 0.087495 O\n0.119679 0.176389 0.271849 O\n0.113032 0.680721 0.171720 O\n0.872913 0.303698 0.121326 O\n0.860343 0.785741 0.022942 O\n0.349859 0.365872 0.211528 O\n0.366790 0.856549 0.110426 O\n0.661677 0.059269 0.241552 O\n0.720202 0.552056 0.136127 O\n0.225729 0.932617 0.157282 O\n0.207367 0.431572 0.261827 O\n0.606813 0.114742 0.286728 O\n0.608814 0.609130 0.186335 O\n0.105252 0.679737 0.272592 O\n0.109328 0.178916 0.372142 O\n0.865423 0.302191 0.222043 O\n0.869991 0.804870 0.121183 O\n0.359916 0.358162 0.311340 O\n0.418522 0.832632 0.211657 O\n0.706784 0.559174 0.235540 O\n0.722585 0.054305 0.335868 O\n0.220022 0.429033 0.361200 O\n0.212794 0.934222 0.260811 O\n0.609915 0.108997 0.385932 O\n0.606970 0.602727 0.287787 O\n0.109907 0.179239 0.472082 O\n0.109363 0.679484 0.372145 O\n0.862149 0.786395 0.223218 O\n0.860203 0.301849 0.322548 O\n0.358264 0.360098 0.411108 O\n0.359520 0.858685 0.311201 O\n0.720125 0.055060 0.435829 O\n0.719980 0.554594 0.336123 O\n0.221534 0.927916 0.361133 O\n0.220670 0.428833 0.461088 O\n0.610257 0.609852 0.385909 O\n0.610218 0.109788 0.485852 O\n0.110119 0.179189 0.572034 O\n0.109604 0.679204 0.472095 O\n0.858989 0.304836 0.422140 O\n0.861010 0.804766 0.321929 O\n0.357955 0.859725 0.411153 O\n0.358504 0.359905 0.511075 O\n0.720425 0.554794 0.435876 O\n0.720647 0.054970 0.535816 O\n0.220644 0.429029 0.561028 O\n0.220438 0.928927 0.461097 O\n0.610280 0.109888 0.585822 O\n0.610189 0.609729 0.485861 O\n0.110605 0.179123 0.671958 O\n0.110141 0.679186 0.572034 O\n0.858672 0.804486 0.422136 O\n0.858745 0.304866 0.522079 O\n0.358839 0.359970 0.611001 O\n0.358533 0.859944 0.511069 O\n0.720888 0.054986 0.635779 O\n0.720582 0.554966 0.535817 O\n0.220614 0.429256 0.660944 O\n0.220637 0.929024 0.561032 O\n0.610245 0.110052 0.685786 O\n0.610271 0.609897 0.585821 O\n0.110606 0.679147 0.671957 O\n0.111308 0.179050 0.771803 O\n0.858843 0.804853 0.522087 O\n0.858697 0.305069 0.622025 O\n0.359353 0.359908 0.710888 O\n0.358821 0.859971 0.611004 O\n0.721138 0.055007 0.735754 O\n0.720860 0.554999 0.635783 O\n0.220293 0.429560 0.760802 O\n0.220656 0.929251 0.660937 O\n0.610460 0.110283 0.785743 O\n0.610287 0.610034 0.685788 O\n0.114649 0.178642 0.871479 O\n0.111292 0.678907 0.771816 O\n0.858533 0.305365 0.721912 O\n0.858705 0.805082 0.622023 O\n0.359364 0.859914 0.710878 O\n0.360532 0.359575 0.810711 O\n0.722698 0.054727 0.835693 O\n0.721184 0.554981 0.735751 O\n0.220337 0.929514 0.760802 O\n0.221480 0.430446 0.860437 O\n0.612590 0.110424 0.885651 O\n0.610294 0.610335 0.785756 O\n0.116020 0.200425 0.969232 O\n0.113642 0.678875 0.871604 O\n0.858145 0.305836 0.821730 O\n0.858452 0.805378 0.721909 O\n0.360412 0.859701 0.810736 O\n0.361641 0.359898 0.910795 O\n0.728655 0.057226 0.935050 O\n0.722404 0.554688 0.835725 O\n0.224322 0.436133 0.960262 O\n0.221970 0.930172 0.860483 O\n0.550111 0.107146 0.987237 O\n0.611198 0.610205 0.885642 O\n0.113818 0.679996 0.971667 O\n0.873295 0.305354 0.921115 O\n0.858300 0.805690 0.821742 O\n0.366265 0.857400 0.910230 O\n0.721651 0.552388 0.935849 O\n0.224605 0.932813 0.957222 O\n0.609552 0.609574 0.986219 O\n0.868607 0.805140 0.921206 O\n","nsites":198,"nelements":3,"elements":["Li","Nb","O"],"chemical_system":"Li-Nb-O","density":4.234354521605624,"density_atomic":0.08814537068478914,"volume":2246.2892658090323,"volume_molar":6.832055629484367,"formula_full":"Li40 Nb38 O120","formula_reduced":"Li20Nb19O60","formula_anonymous":"A19B20C60","energy":-1600.9879687200005,"energy_per_atom":-8.085797821818185,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1518.54796872,"band_gap":0.0,"is_gap_direct":false,"is_magnetic":true,"total_magnetization":6.5698864,"is_theoretical":true,"updated_at":"2021-11-28T01:36:12.770000Z","spacegroup":1},{"id":"mp-1199394","created_at":"2022-09-04T14:45:25.226501Z","structure_string":"Si22 H132 C44\n1.0\n9.838894 0.000000 -0.414360\n4.919447 -9.110155 -0.207180\n-0.011554 0.000000 -26.283517\nSi H C\n22 132 44\ndirect\n0.608515 0.393859 0.260323 Si\n0.002374 0.606141 0.760323 Si\n0.748887 0.156032 0.297990 Si\n0.904920 0.843968 0.797990 Si\n0.647270 0.165070 0.383547 Si\n0.812340 0.834930 0.883547 Si\n0.421823 0.397743 0.387371 Si\n0.819566 0.602257 0.887371 Si\n0.364521 0.463021 0.301300 Si\n0.827541 0.536979 0.801300 Si\n0.622869 0.431997 0.169363 Si\n0.054866 0.568003 0.669363 Si\n0.457251 0.382915 0.119349 Si\n0.840166 0.617085 0.619349 Si\n0.563457 0.682741 0.153839 Si\n0.246198 0.317259 0.653839 Si\n0.876681 0.289535 0.132245 Si\n0.166216 0.710465 0.632245 Si\n0.817035 0.153439 0.448011 Si\n0.970474 0.846561 0.948011 Si\n0.590337 0.967201 0.399846 Si\n0.557538 0.032799 0.899846 Si\n0.624089 0.621290 0.286668 H\n0.245379 0.378710 0.786668 H\n0.711308 0.477187 0.331631 H\n0.188494 0.522814 0.831631 H\n0.811326 0.471486 0.273344 H\n0.282812 0.528514 0.773344 H\n0.013753 0.078065 0.261015 H\n0.091818 0.921935 0.761015 H\n0.973437 0.202034 0.312272 H\n0.175472 0.797966 0.812272 H\n0.025657 0.014837 0.324708 H\n0.040494 0.985163 0.824708 H\n0.770748 0.907622 0.281177 H\n0.678370 0.092378 0.781177 H\n0.613235 0.048189 0.248357 H\n0.661423 0.951811 0.748357 H\n0.806119 0.987863 0.225203 H\n0.793982 0.012137 0.725203 H\n0.498236 0.512359 0.457252 H\n0.010595 0.487641 0.957252 H\n0.532161 0.573548 0.396560 H\n0.105708 0.426452 0.896560 H\n0.340399 0.643621 0.422575 H\n0.984020 0.356379 0.922575 H\n0.174175 0.508967 0.438242 H\n0.683142 0.491033 0.938242 H\n0.181882 0.363853 0.401310 H\n0.545735 0.636146 0.901310 H\n0.289063 0.324367 0.457426 H\n0.613429 0.675633 0.957426 H\n0.268227 0.354711 0.236203 H\n0.622939 0.645289 0.736203 H\n0.339672 0.233160 0.289000 H\n0.572832 0.766840 0.789000 H\n0.157189 0.393627 0.294251 H\n0.550816 0.606373 0.794251 H\n0.106499 0.679720 0.316311 H\n0.786219 0.320280 0.816311 H\n0.248427 0.740020 0.309556 H\n0.988447 0.259980 0.809556 H\n0.183948 0.689242 0.254941 H\n0.873191 0.310758 0.754941 H\n0.405392 0.175287 0.107039 H\n0.580679 0.824713 0.607039 H\n0.594345 0.108166 0.130343 H\n0.702511 0.891834 0.630343 H\n0.430443 0.190826 0.172958 H\n0.621269 0.809174 0.672958 H\n0.220092 0.588759 0.163437 H\n0.808852 0.411241 0.663437 H\n0.214015 0.606595 0.096153 H\n0.820610 0.393405 0.596153 H\n0.172276 0.474961 0.126741 H\n0.647237 0.525039 0.626741 H\n0.445996 0.325392 0.029965 H\n0.771389 0.674608 0.529965 H\n0.462482 0.488532 0.032381 H\n0.951014 0.511468 0.532381 H\n0.628876 0.314451 0.038446 H\n0.943327 0.685549 0.538446 H\n0.289383 0.822190 0.186045 H\n0.111573 0.177810 0.686045 H\n0.415957 0.790324 0.236728 H\n0.206281 0.209676 0.736728 H\n0.387181 0.928115 0.190533 H\n0.315296 0.071885 0.690533 H\n0.497422 0.850065 0.079825 H\n0.347487 0.149935 0.579825 H\n0.582201 0.666168 0.057689 H\n0.248368 0.333832 0.557689 H\n0.385427 0.756993 0.079969 H\n0.142420 0.243007 0.579969 H\n0.711832 0.821945 0.154699 H\n0.533777 0.178055 0.654699 H\n0.786684 0.677637 0.200154 H\n0.464320 0.322363 0.700154 H\n0.832746 0.639087 0.134198 H\n0.471833 0.360913 0.634198 H\n0.021930 0.305217 0.055915 H\n0.327147 0.694783 0.555915 H\n0.837089 0.337266 0.037955 H\n0.174355 0.662734 0.537955 H\n0.859000 0.480162 0.066489 H\n0.339162 0.519838 0.566489 H\n0.957498 0.026584 0.157051 H\n0.984082 0.973416 0.657051 H\n0.845952 0.074370 0.101553 H\n0.920321 0.925630 0.601553 H\n0.040410 0.040945 0.097355 H\n0.081354 0.959055 0.597355 H\n0.139782 0.249194 0.149978 H\n0.388976 0.750806 0.649978 H\n0.999499 0.404939 0.184296 H\n0.404438 0.595061 0.684296 H\n0.049809 0.224858 0.206453 H\n0.274667 0.775142 0.706453 H\n0.003591 0.249811 0.456125 H\n0.253403 0.750189 0.956125 H\n0.914988 0.304004 0.396472 H\n0.218992 0.695996 0.896472 H\n0.812525 0.397151 0.452948 H\n0.209676 0.602849 0.952948 H\n0.069705 0.975229 0.481007 H\n0.044934 0.024771 0.981007 H\n0.959622 0.883930 0.470261 H\n0.843553 0.116070 0.970261 H\n0.056476 0.922774 0.418252 H\n0.979250 0.077226 0.918252 H\n0.641846 0.144673 0.520149 H\n0.786519 0.855327 0.020149 H\n0.800052 0.162748 0.542290 H\n0.962801 0.837252 0.042290 H\n0.638637 0.317724 0.517366 H\n0.956361 0.682276 0.017366 H\n0.757125 0.698866 0.413417 H\n0.455991 0.301134 0.913417 H\n0.783595 0.747955 0.350258 H\n0.531550 0.252045 0.850258 H\n0.876253 0.782463 0.401017 H\n0.658716 0.217537 0.901017 H\n0.473609 0.888535 0.470140 H\n0.362144 0.111465 0.970140 H\n0.600223 0.946141 0.496076 H\n0.546364 0.053859 0.996076 H\n0.413199 0.078698 0.476692 H\n0.491897 0.921302 0.976692 H\n0.324391 0.066878 0.364520 H\n0.391268 0.933122 0.864520 H\n0.468703 0.957302 0.318040 H\n0.426005 0.042698 0.818040 H\n0.420348 0.872696 0.370097 H\n0.293044 0.127304 0.870097 H\n0.696657 0.502241 0.290739 C\n0.198898 0.497759 0.790739 C\n0.960341 0.108353 0.299455 C\n0.068694 0.891647 0.799455 C\n0.732276 0.010813 0.259879 C\n0.743089 0.989187 0.759879 C\n0.453762 0.544520 0.418934 C\n0.998282 0.455480 0.918934 C\n0.250904 0.397231 0.424114 C\n0.648134 0.602769 0.924114 C\n0.275376 0.349123 0.277846 C\n0.624499 0.650877 0.777846 C\n0.212490 0.662573 0.295063 C\n0.875064 0.337427 0.795063 C\n0.474560 0.196272 0.134278 C\n0.670832 0.803728 0.634278 C\n0.246564 0.526964 0.127579 C\n0.773529 0.473036 0.627579 C\n0.505027 0.377907 0.048574 C\n0.882935 0.622093 0.548574 C\n0.398719 0.817773 0.196120 C\n0.216492 0.182227 0.696120 C\n0.501322 0.742956 0.086355 C\n0.244277 0.257044 0.586355 C\n0.740343 0.706972 0.161827 C\n0.447315 0.293028 0.661827 C\n0.898247 0.361452 0.067151 C\n0.259699 0.638548 0.567151 C\n0.933315 0.089408 0.121348 C\n0.022723 0.910592 0.621348 C\n0.029951 0.293071 0.172215 C\n0.323022 0.706929 0.672215 C\n0.893746 0.288978 0.436971 C\n0.182724 0.711022 0.936971 C\n0.991510 0.965350 0.454442 C\n0.956860 0.034650 0.954442 C\n0.713226 0.198732 0.512791 C\n0.911958 0.801268 0.012791 C\n0.769621 0.782557 0.390255 C\n0.552178 0.217443 0.890255 C\n0.512780 0.972026 0.467345 C\n0.484806 0.027974 0.967345 C\n0.436368 0.967788 0.358859 C\n0.404156 0.032212 0.858859 C\n","nsites":198,"nelements":3,"elements":["Si","H","C"],"chemical_system":"C-H-Si","density":0.9017618072010337,"density_atomic":0.08404301509649902,"volume":2355.9364186619728,"volume_molar":7.165545825652874,"formula_full":"Si22 H132 C44","formula_reduced":"Si(H3C)2","formula_anonymous":"AB2C6","energy":-1009.78213804,"energy_per_atom":-5.099909788080808,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1009.78213804,"band_gap":3.6241,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":1.2e-06,"is_theoretical":false,"updated_at":"2021-11-28T01:37:07.114000Z","spacegroup":9},{"id":"mp-1201432","created_at":"2022-09-04T14:41:25.008350Z","structure_string":"Sr30 Ti46 O122\n1.0\n-5.640911 0.026265 0.000000\n0.000000 0.000000 -23.406589\n0.141204 -30.111007 0.000000\nSr Ti O\n30 46 122\ndirect\n0.502404 -0.000000 0.190112 Sr\n0.497596 0.000000 0.809888 Sr\n0.509416 0.829419 0.188961 Sr\n0.509416 0.170581 0.188961 Sr\n0.490584 0.170581 0.811039 Sr\n0.490584 0.829419 0.811039 Sr\n0.492320 0.663458 0.195070 Sr\n0.492320 0.336542 0.195070 Sr\n0.507679 0.336542 0.804930 Sr\n0.507679 0.663458 0.804930 Sr\n0.491337 0.500000 0.194918 Sr\n0.508663 0.500000 0.805082 Sr\n-0.000298 0.000000 0.094351 Sr\n0.000298 -0.000000 0.905649 Sr\n0.001773 0.835976 0.091987 Sr\n0.001773 0.164024 0.091987 Sr\n0.998227 0.164024 0.908013 Sr\n0.998227 0.835976 0.908013 Sr\n0.998608 0.667266 0.089762 Sr\n0.998608 0.332734 0.089762 Sr\n0.001392 0.332734 0.910238 Sr\n0.001392 0.667266 0.910238 Sr\n0.998599 0.500000 0.089159 Sr\n0.001401 0.500000 0.910841 Sr\n0.500000 -0.000000 -0.000000 Sr\n0.500000 0.835361 -0.000000 Sr\n0.500000 0.164639 -0.000000 Sr\n0.500000 0.667132 -0.000000 Sr\n0.500000 0.332868 -0.000000 Sr\n0.500000 0.500000 -0.000000 Sr\n0.344852 0.926695 0.288763 Ti\n0.344852 0.073305 0.288763 Ti\n0.655148 0.073305 0.711237 Ti\n0.655148 0.926695 0.711237 Ti\n0.846466 0.869059 0.295115 Ti\n0.846466 0.130941 0.295115 Ti\n0.153534 0.130941 0.704885 Ti\n0.153534 0.869059 0.704885 Ti\n0.974402 0.727838 0.272070 Ti\n0.974402 0.272162 0.272070 Ti\n0.025598 0.272162 0.727930 Ti\n0.025598 0.727838 0.727930 Ti\n0.978951 0.576689 0.271730 Ti\n0.978951 0.423311 0.271730 Ti\n0.021049 0.423311 0.728270 Ti\n0.021049 0.576689 0.728270 Ti\n0.003941 0.915289 0.187329 Ti\n0.003941 0.084711 0.187329 Ti\n0.996059 0.084711 0.812671 Ti\n0.996059 0.915289 0.812671 Ti\n0.015688 0.250913 0.179325 Ti\n0.015688 0.749087 0.179325 Ti\n0.984312 0.749087 0.820675 Ti\n0.984312 0.250913 0.820675 Ti\n0.010246 0.582912 0.177655 Ti\n0.010246 0.417088 0.177655 Ti\n0.989754 0.417088 0.822345 Ti\n0.989754 0.582912 0.822345 Ti\n0.498711 0.916909 0.094364 Ti\n0.498711 0.083091 0.094364 Ti\n0.501289 0.083091 0.905636 Ti\n0.501289 0.916909 0.905636 Ti\n0.502889 0.748816 0.092315 Ti\n0.502889 0.251184 0.092315 Ti\n0.497111 0.251184 0.907685 Ti\n0.497111 0.748816 0.907685 Ti\n0.502642 0.582759 0.092048 Ti\n0.502642 0.417241 0.092048 Ti\n0.497358 0.417241 0.907952 Ti\n0.497358 0.582759 0.907952 Ti\n-0.000000 0.917364 -0.000000 Ti\n-0.000000 0.082636 -0.000000 Ti\n-0.000000 0.751692 -0.000000 Ti\n-0.000000 0.248308 -0.000000 Ti\n-0.000000 0.583660 -0.000000 Ti\n-0.000000 0.416340 -0.000000 Ti\n0.460909 -0.000000 0.283347 O\n0.539091 -0.000000 0.716653 O\n0.065192 0.919968 0.317254 O\n0.065192 0.080032 0.317254 O\n0.934808 0.080032 0.682746 O\n0.934808 0.919968 0.682746 O\n0.554063 0.879753 0.318268 O\n0.554063 0.120247 0.318268 O\n0.445937 0.120247 0.681732 O\n0.445937 0.879753 0.681732 O\n0.943760 0.794685 0.304610 O\n0.943760 0.205315 0.304610 O\n0.056240 0.205315 0.695390 O\n0.056240 0.794685 0.695390 O\n0.960860 0.652344 0.294420 O\n0.960860 0.347656 0.294420 O\n0.039140 0.347656 0.705580 O\n0.039140 0.652344 0.705580 O\n0.966139 0.500000 0.293530 O\n0.033861 0.500000 0.706470 O\n0.794770 0.892836 0.237647 O\n0.794770 0.107164 0.237647 O\n0.205230 0.107164 0.762353 O\n0.205230 0.892836 0.762353 O\n0.288100 0.908658 0.230691 O\n0.288100 0.091342 0.230691 O\n0.711900 0.091342 0.769309 O\n0.711900 0.908658 0.769309 O\n0.222938 0.738679 0.235750 O\n0.222938 0.261321 0.235750 O\n0.777062 0.261321 0.764250 O\n0.777062 0.738679 0.764250 O\n0.760535 0.741233 0.226649 O\n0.760535 0.258768 0.226649 O\n0.239465 0.258767 0.773351 O\n0.239465 0.741233 0.773351 O\n0.226158 0.579869 0.234455 O\n0.226158 0.420131 0.234455 O\n0.773842 0.420131 0.765545 O\n0.773842 0.579869 0.765545 O\n0.760578 0.579776 0.226352 O\n0.760578 0.420224 0.226352 O\n0.239422 0.420224 0.773648 O\n0.239422 0.579776 0.773648 O\n0.990457 -0.000000 0.193260 O\n0.009543 -0.000000 0.806740 O\n0.030913 0.830352 0.178509 O\n0.030913 0.169648 0.178509 O\n0.969087 0.169648 0.821491 O\n0.969087 0.830352 0.821491 O\n0.012862 0.663851 0.175987 O\n0.012862 0.336149 0.175987 O\n0.987138 0.336149 0.824013 O\n0.987138 0.663851 0.824013 O\n0.017065 0.500000 0.175214 O\n0.982935 0.500000 0.824786 O\n0.243001 0.922443 0.139567 O\n0.243001 0.077557 0.139567 O\n0.756999 0.077557 0.860433 O\n0.756999 0.922443 0.860433 O\n0.742578 0.917487 0.145621 O\n0.742578 0.082513 0.145621 O\n0.257422 0.082513 0.854379 O\n0.257422 0.917487 0.854379 O\n0.305637 0.745882 0.144930 O\n0.305637 0.254118 0.144930 O\n0.694363 0.254118 0.855070 O\n0.694363 0.745882 0.855070 O\n0.789762 0.750873 0.131884 O\n0.789762 0.249127 0.131884 O\n0.210238 0.249127 0.868116 O\n0.210238 0.750873 0.868116 O\n0.306632 0.582765 0.143875 O\n0.306632 0.417235 0.143875 O\n0.693368 0.417235 0.856125 O\n0.693368 0.582765 0.856125 O\n0.786455 0.582727 0.130344 O\n0.786455 0.417273 0.130344 O\n0.213545 0.417273 0.869656 O\n0.213545 0.582727 0.869656 O\n0.516025 -0.000000 0.093275 O\n0.483975 0.000000 0.906725 O\n0.497756 0.835062 0.095589 O\n0.497756 0.164938 0.095589 O\n0.502244 0.164938 0.904411 O\n0.502244 0.835062 0.904411 O\n0.507829 0.667404 0.089009 O\n0.507829 0.332596 0.089009 O\n0.492171 0.332596 0.910991 O\n0.492171 0.667404 0.910991 O\n0.503959 0.500000 0.088614 O\n0.496041 0.500000 0.911386 O\n0.261307 0.917863 0.045538 O\n0.261307 0.082138 0.045538 O\n0.738693 0.082138 0.954462 O\n0.738693 0.917863 0.954462 O\n0.762005 0.916517 0.049174 O\n0.762005 0.083483 0.049174 O\n0.237995 0.083483 0.950826 O\n0.237995 0.916517 0.950826 O\n0.226872 0.752795 0.051490 O\n0.226872 0.247205 0.051490 O\n0.773128 0.247205 0.948510 O\n0.773128 0.752795 0.948510 O\n0.726975 0.753294 0.041171 O\n0.726975 0.246706 0.041171 O\n0.273025 0.246706 0.958829 O\n0.273025 0.753294 0.958829 O\n0.226728 0.584241 0.050761 O\n0.226728 0.415759 0.050761 O\n0.773272 0.415759 0.949239 O\n0.773272 0.584241 0.949239 O\n0.730560 0.583986 0.040644 O\n0.730560 0.416014 0.040644 O\n0.269440 0.416014 0.959356 O\n0.269440 0.583986 0.959356 O\n-0.000000 0.000000 -0.000000 O\n-0.000000 0.835156 0.000000 O\n-0.000000 0.164844 -0.000000 O\n-0.000000 0.668818 -0.000000 O\n-0.000000 0.331182 -0.000000 O\n-0.000000 0.500000 -0.000000 O\n","nsites":198,"nelements":3,"elements":["Sr","Ti","O"],"chemical_system":"O-Sr-Ti","density":2.8328911403235133,"density_atomic":0.049803746770834274,"volume":3975.6045044376338,"volume_molar":12.091742389804786,"formula_full":"Sr30 Ti46 O122","formula_reduced":"Sr15Ti23O61","formula_anonymous":"A15B23C61","energy":-1709.50005461,"energy_per_atom":-8.633838659646464,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1625.68605461,"band_gap":1.8439,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0005896,"is_theoretical":true,"updated_at":"2021-11-28T01:35:19.167000Z","spacegroup":10},{"id":"mp-645316","created_at":"2022-09-04T14:43:10.540016Z","structure_string":"C140 F60\n1.0\n-11.068777 0.000000 0.000000\n-4.746219 -10.436892 0.000000\n-4.616215 -0.908726 19.981693\nC F\n140 60\ndirect\n0.416267 0.072155 0.268347 C\n0.738739 0.035555 0.729112 C\n0.101216 0.818962 0.392375 C\n0.386520 0.625079 0.184624 C\n0.941075 0.605678 0.248024 C\n0.530294 0.458683 0.246866 C\n0.437503 0.483284 0.628206 C\n0.566527 0.279776 0.986010 C\n0.085707 0.439590 0.854165 C\n0.141751 0.562520 0.752226 C\n0.186637 0.195665 0.229474 C\n0.514363 0.039008 0.154609 C\n0.869216 0.836955 0.226656 C\n0.678639 0.358962 0.746869 C\n0.447878 0.720611 0.408262 C\n0.858249 0.437480 0.247774 C\n0.625683 0.511897 0.132180 C\n0.616953 0.621942 0.085514 C\n0.251952 0.763504 0.277025 C\n0.508674 0.141181 0.917935 C\n0.189140 0.252151 0.659478 C\n0.339604 0.961490 0.378173 C\n0.390058 0.025885 0.164314 C\n0.744611 0.571434 0.479290 C\n0.320074 0.434097 0.315533 C\n0.898784 0.181038 0.607625 C\n0.826720 0.538600 0.115445 C\n0.208767 0.047145 0.816241 C\n0.642223 0.307849 0.623220 C\n0.625804 0.269172 0.859759 C\n0.882693 0.619918 0.316270 C\n0.756257 0.459706 0.149952 C\n0.752019 0.762792 0.054682 C\n0.249598 0.870681 0.233375 C\n0.380134 0.934096 0.130387 C\n0.697677 0.750569 0.391025 C\n0.810860 0.747849 0.340522 C\n0.833291 0.787276 0.100121 C\n0.552426 0.159186 0.594425 C\n0.261261 0.964445 0.270888 C\n0.660100 0.019131 0.234503 C\n0.229660 0.589056 0.784633 C\n0.753018 0.949231 0.563465 C\n0.242783 0.796337 0.348731 C\n0.130784 0.163045 0.773344 C\n0.748048 0.236496 0.722975 C\n0.187802 0.227062 0.020752 C\n0.090104 0.648812 0.090481 C\n0.812198 0.772938 0.979248 C\n0.573827 0.606781 0.405353 C\n0.485226 0.487660 0.819441 C\n0.183800 0.460972 0.648180 C\n0.691806 0.933296 0.765233 C\n0.485637 0.960992 0.845391 C\n0.058925 0.394322 0.751976 C\n0.679926 0.565903 0.684467 C\n0.323175 0.035302 0.700093 C\n0.436381 0.034711 0.651519 C\n0.374196 0.730828 0.140241 C\n0.804164 0.449465 0.318022 C\n0.239075 0.094657 0.873718 C\n0.262772 0.362627 0.924678 C\n0.374456 0.038954 0.890158 C\n0.737228 0.637373 0.075322 C\n0.321361 0.641038 0.253131 C\n0.813363 0.804335 0.770526 C\n0.137217 0.954174 0.841133 C\n0.279107 0.724115 0.627936 C\n0.612706 0.872930 0.072336 C\n0.803100 0.853938 0.295776 C\n0.433473 0.720224 0.013990 C\n0.862783 0.045826 0.158867 C\n0.692587 0.144799 0.834686 C\n0.914293 0.560410 0.145835 C\n0.166709 0.212724 0.899879 C\n0.424586 0.144117 0.605836 C\n0.343272 0.592308 0.735665 C\n0.469706 0.541317 0.753134 C\n0.071622 0.487921 0.786967 C\n0.383047 0.378058 0.914486 C\n0.928378 0.512079 0.213033 C\n0.791233 0.952855 0.183759 C\n0.816200 0.539028 0.351820 C\n0.267513 0.921982 0.335866 C\n0.770340 0.410944 0.215367 C\n0.583733 0.927845 0.731653 C\n0.563619 0.965289 0.348481 C\n0.682585 0.409670 0.334948 C\n0.760925 0.905343 0.126282 C\n0.552122 0.279389 0.591738 C\n0.482650 0.729277 0.077523 C\n0.491326 0.858819 0.082065 C\n0.705734 0.613174 0.409447 C\n0.255389 0.428566 0.520710 C\n0.572311 0.429906 0.646366 C\n0.247981 0.237208 0.945318 C\n0.562497 0.516716 0.371794 C\n0.732487 0.078018 0.664134 C\n0.426173 0.393219 0.594647 C\n0.294266 0.386826 0.590553 C\n0.568602 0.977651 0.667620 C\n0.757217 0.203663 0.651269 C\n0.944559 0.681895 0.131297 C\n0.317415 0.590330 0.665052 C\n0.055441 0.318105 0.868703 C\n0.909896 0.351188 0.909519 C\n0.308194 0.066704 0.234767 C\n0.447574 0.840814 0.405575 C\n0.750402 0.129319 0.766625 C\n0.532652 0.066361 0.218574 C\n0.196900 0.146062 0.704224 C\n0.063835 0.284940 0.796815 C\n0.431398 0.022349 0.332380 C\n0.467348 0.933639 0.781426 C\n0.387294 0.127070 0.927664 C\n0.602922 0.476404 0.703812 C\n0.514774 0.512340 0.180559 C\n0.660396 0.038510 0.621827 C\n0.936165 0.715060 0.203185 C\n0.246982 0.050769 0.436535 C\n0.195836 0.550535 0.681978 C\n0.575414 0.855883 0.394164 C\n0.609942 0.974115 0.835686 C\n0.517350 0.270723 0.922477 C\n0.613480 0.374921 0.815376 C\n0.625544 0.961046 0.109842 C\n0.427689 0.570094 0.353634 C\n0.676825 0.964698 0.299907 C\n0.720893 0.275885 0.372064 C\n0.117307 0.380082 0.683730 C\n0.619866 0.065904 0.869613 C\n0.173280 0.461400 0.884555 C\n0.656728 0.407692 0.264335 C\n0.243743 0.540294 0.850048 C\n0.339900 0.980869 0.765497 C\n0.307413 0.855201 0.165314 C\n0.397078 0.523596 0.296188 C\n0.302323 0.249431 0.608975 C\n0.357777 0.692151 0.376780 C\n0.374317 0.488103 0.867820 C\n0.841140 0.878901 0.964169 F\n0.831775 0.187374 0.335704 F\n0.927026 0.669263 0.959733 F\n0.889768 0.086265 0.211145 F\n0.158860 0.121099 0.035831 F\n0.283455 0.414012 0.260278 F\n0.018956 0.009112 0.883959 F\n0.996253 0.074412 0.630362 F\n0.854563 0.846666 0.584849 F\n0.528607 0.707155 0.957670 F\n0.141092 0.413526 0.518087 F\n0.782475 0.151735 0.126617 F\n0.109022 0.598203 0.031190 F\n0.322184 0.827082 0.004400 F\n0.356597 0.355200 0.473328 F\n0.205952 0.483710 0.361769 F\n0.182397 0.560674 0.125327 F\n0.890978 0.401797 0.968810 F\n0.877100 0.755036 0.709647 F\n0.145437 0.153334 0.415151 F\n0.677816 0.172918 0.995600 F\n0.765936 0.447262 0.496278 F\n0.399775 0.617331 0.020023 F\n0.397507 0.317436 0.339757 F\n0.096925 0.834139 0.457134 F\n0.817603 0.439326 0.874673 F\n0.250221 0.722599 0.567483 F\n0.234064 0.552738 0.503722 F\n0.679433 0.904611 0.536195 F\n0.072974 0.330737 0.040267 F\n0.003747 0.925588 0.369638 F\n0.118594 0.754512 0.077668 F\n0.905395 0.820833 0.798809 F\n0.749779 0.277401 0.432517 F\n0.716545 0.585988 0.739722 F\n0.858908 0.586474 0.481913 F\n0.981044 0.990888 0.116041 F\n0.933169 0.281297 0.609098 F\n0.775177 0.715930 0.809544 F\n0.471393 0.292845 0.042330 F\n0.168225 0.812626 0.664296 F\n0.602493 0.682564 0.660243 F\n0.276807 0.218505 0.058818 F\n0.066831 0.718703 0.390902 F\n0.807958 0.012043 0.513319 F\n0.903075 0.165861 0.542866 F\n0.122900 0.244964 0.290353 F\n0.794048 0.516290 0.638231 F\n0.881406 0.245488 0.922332 F\n0.192042 0.987957 0.486681 F\n0.643403 0.644800 0.526672 F\n0.217525 0.848265 0.873383 F\n0.380070 0.766337 0.617536 F\n0.723193 0.781495 0.941182 F\n0.600225 0.382669 0.979977 F\n0.224823 0.284070 0.190456 F\n0.094605 0.179167 0.201191 F\n0.619930 0.233663 0.382464 F\n0.110232 0.913735 0.788855 F\n0.320567 0.095389 0.463805 F\n","nsites":200,"nelements":2,"elements":["C","F"],"chemical_system":"C-F","density":2.029602491598905,"density_atomic":0.08664168426703465,"volume":2308.3577113250535,"volume_molar":6.950627531015459,"formula_full":"C140 F60","formula_reduced":"C7F3","formula_anonymous":"A3B7","energy":-1518.47234762,"energy_per_atom":-7.592361738099999,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1490.75234762,"band_gap":1.7951,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0001351,"is_theoretical":false,"updated_at":"2021-11-28T01:36:06.073000Z","spacegroup":2},{"id":"mp-601211","created_at":"2022-09-04T14:44:56.467022Z","structure_string":"Sb8 H96 C40 N24 Cl32\n1.0\n10.125822 0.000000 0.000000\n0.000000 15.604420 0.000000\n0.000000 5.188086 16.678853\nSb H C N Cl\n8 96 40 24 32\ndirect\n0.533055 0.734856 0.667293 Sb\n0.145870 0.216478 0.830929 Sb\n0.033055 0.765144 0.332707 Sb\n0.645870 0.283522 0.169071 Sb\n0.354130 0.716478 0.830929 Sb\n0.466945 0.265144 0.332707 Sb\n0.854130 0.783522 0.169071 Sb\n0.966945 0.234856 0.667293 Sb\n0.814877 0.335749 0.352956 H\n0.341839 0.391359 0.511069 H\n0.621755 0.073776 0.843648 H\n0.378245 0.926224 0.156352 H\n0.459706 0.969224 0.585508 H\n0.005631 0.113186 0.416723 H\n0.924654 0.803604 0.664672 H\n0.662359 0.995900 0.790596 H\n0.182236 0.706512 0.170232 H\n0.040294 0.469224 0.585508 H\n0.096179 0.659466 0.736755 H\n0.837641 0.495900 0.790596 H\n0.216998 0.877875 0.978999 H\n0.795721 0.534831 0.514387 H\n0.648988 0.769509 0.935320 H\n0.989965 0.985654 0.206363 H\n0.481853 0.393293 0.682759 H\n0.841839 0.108641 0.488931 H\n0.575346 0.303604 0.664672 H\n0.817764 0.293488 0.829768 H\n0.292696 0.470371 0.019255 H\n0.597453 0.422370 0.835902 H\n0.851012 0.269509 0.935320 H\n0.903821 0.340534 0.263245 H\n0.314366 0.732189 0.098286 H\n0.642508 0.093161 0.972579 H\n0.489060 0.186154 0.643405 H\n0.317764 0.206512 0.170232 H\n0.673363 0.962506 0.399479 H\n0.596179 0.840534 0.263245 H\n0.716998 0.622125 0.021001 H\n0.010035 0.014346 0.793637 H\n0.348777 0.500893 0.525638 H\n0.351012 0.230491 0.064680 H\n0.162359 0.504100 0.209404 H\n0.848777 0.999107 0.474362 H\n0.424654 0.696396 0.335328 H\n0.685123 0.835749 0.352956 H\n0.158161 0.891359 0.511069 H\n0.602336 0.044785 0.315124 H\n0.682236 0.793488 0.829768 H\n0.185123 0.664251 0.647044 H\n0.632580 0.496803 0.738394 H\n0.651223 0.499107 0.474362 H\n0.792696 0.029629 0.980745 H\n0.494369 0.613186 0.416723 H\n0.658161 0.608641 0.488931 H\n0.173363 0.537494 0.600521 H\n0.402547 0.577630 0.164098 H\n0.142508 0.406839 0.027421 H\n0.314877 0.164251 0.647044 H\n0.897664 0.544785 0.315124 H\n0.171540 0.538369 0.102767 H\n0.489965 0.514346 0.793637 H\n0.704279 0.034831 0.514387 H\n0.540294 0.030776 0.414492 H\n0.326637 0.037494 0.600521 H\n0.010940 0.686154 0.643405 H\n0.102336 0.455215 0.684876 H\n0.867420 0.996803 0.738394 H\n0.685634 0.267811 0.901714 H\n0.337641 0.004100 0.209404 H\n0.295721 0.965169 0.485613 H\n0.397664 0.955215 0.684876 H\n0.783002 0.122125 0.021001 H\n0.357492 0.906839 0.027421 H\n0.204279 0.465169 0.485613 H\n0.828460 0.461631 0.897233 H\n0.185634 0.232189 0.098286 H\n0.148988 0.730491 0.064680 H\n0.994369 0.886814 0.583277 H\n0.328460 0.038369 0.102767 H\n0.505631 0.386814 0.583277 H\n0.989060 0.313846 0.356595 H\n0.981853 0.106707 0.317241 H\n0.403821 0.159466 0.736755 H\n0.075346 0.196396 0.335328 H\n0.207304 0.970371 0.019255 H\n0.510940 0.813846 0.356595 H\n0.367420 0.503197 0.261606 H\n0.671540 0.961631 0.897233 H\n0.959706 0.530776 0.414492 H\n0.518147 0.606707 0.317241 H\n0.902547 0.922370 0.835902 H\n0.878245 0.573776 0.843648 H\n0.097453 0.077630 0.164098 H\n0.151223 0.000893 0.525638 H\n0.283002 0.377875 0.978999 H\n0.018147 0.893293 0.682759 H\n0.857492 0.593161 0.972579 H\n0.826637 0.462506 0.399479 H\n0.814366 0.767811 0.901714 H\n0.510035 0.485654 0.206363 H\n0.132580 0.003197 0.261606 H\n0.121755 0.426224 0.156352 H\n0.707304 0.529629 0.980745 H\n0.187387 0.481856 0.157131 C\n0.248800 0.903305 0.028404 C\n0.748941 0.176307 0.343163 C\n0.788800 0.253121 0.889906 C\n0.312613 0.981856 0.157131 C\n0.285881 0.442479 0.528529 C\n0.863200 0.128010 0.840923 C\n0.251200 0.403305 0.028404 C\n0.214119 0.942479 0.528529 C\n0.211200 0.746879 0.110094 C\n0.871182 0.529768 0.378245 C\n0.395545 0.193934 0.672330 C\n0.248941 0.323693 0.656837 C\n0.510583 0.652704 0.353982 C\n0.371182 0.970232 0.621755 C\n0.895545 0.306066 0.327670 C\n0.989417 0.152704 0.353982 C\n0.628818 0.029768 0.378245 C\n0.751059 0.676307 0.343163 C\n0.128818 0.470232 0.621755 C\n0.687387 0.018144 0.842869 C\n0.751200 0.096695 0.971596 C\n0.907163 0.992579 0.798181 C\n0.010583 0.847296 0.646018 C\n0.812613 0.518144 0.842869 C\n0.251059 0.823693 0.656837 C\n0.748800 0.596695 0.971596 C\n0.592837 0.492579 0.798181 C\n0.604455 0.806066 0.327670 C\n0.489417 0.347296 0.646018 C\n0.092837 0.007421 0.201819 C\n0.136800 0.871990 0.159077 C\n0.288800 0.246879 0.110094 C\n0.714119 0.557521 0.471471 C\n0.711200 0.753121 0.889906 C\n0.407163 0.507421 0.201819 C\n0.636800 0.628010 0.840923 C\n0.104455 0.693934 0.672330 C\n0.785881 0.057521 0.471471 C\n0.363200 0.371990 0.159077 C\n0.272440 0.908322 0.608187 N\n0.627733 0.709905 0.343190 N\n0.174661 0.952720 0.165787 N\n0.151480 0.274278 0.703702 N\n0.539411 0.677814 0.793906 N\n0.199978 0.841891 0.103382 N\n0.674661 0.547280 0.834213 N\n0.300022 0.341891 0.103382 N\n0.772440 0.591678 0.391813 N\n0.348520 0.774278 0.703702 N\n0.372267 0.290095 0.656810 N\n0.127733 0.790095 0.656810 N\n0.848520 0.725722 0.296298 N\n0.651480 0.225722 0.296298 N\n0.872267 0.209905 0.343190 N\n0.800022 0.158109 0.896618 N\n0.825339 0.047280 0.834213 N\n0.699978 0.658109 0.896618 N\n0.325339 0.452720 0.165787 N\n0.460589 0.322186 0.206094 N\n0.039411 0.822186 0.206094 N\n0.960589 0.177814 0.793906 N\n0.227560 0.408322 0.608187 N\n0.727560 0.091678 0.391813 N\n0.572178 0.389440 0.366935 Cl\n0.493836 0.183434 0.473016 Cl\n0.404245 0.652579 0.972216 Cl\n0.258748 0.330830 0.354846 Cl\n0.427822 0.610560 0.633065 Cl\n0.338617 0.137150 0.321604 Cl\n0.919586 0.639175 0.155770 Cl\n0.235112 0.070488 0.836912 Cl\n0.080414 0.360825 0.844230 Cl\n0.904245 0.847421 0.027784 Cl\n0.764888 0.929512 0.163088 Cl\n0.580414 0.139175 0.155770 Cl\n0.927822 0.889440 0.366935 Cl\n0.130922 0.759962 0.854417 Cl\n0.095755 0.152579 0.972216 Cl\n0.741252 0.669170 0.645154 Cl\n0.735112 0.429512 0.163088 Cl\n0.072178 0.110560 0.633065 Cl\n0.506164 0.816566 0.526984 Cl\n0.419586 0.860825 0.844230 Cl\n0.661383 0.862850 0.678396 Cl\n0.758748 0.169170 0.645154 Cl\n0.161383 0.637150 0.321604 Cl\n0.630922 0.740038 0.145583 Cl\n0.838617 0.362850 0.678396 Cl\n0.993836 0.316566 0.526984 Cl\n0.241252 0.830830 0.354846 Cl\n0.595755 0.347421 0.027784 Cl\n0.006164 0.683434 0.473016 Cl\n0.264888 0.570488 0.836912 Cl\n0.369078 0.259962 0.854417 Cl\n0.869078 0.240038 0.145583 Cl\n","nsites":200,"nelements":5,"elements":["Sb","H","C","N","Cl"],"chemical_system":"C-Cl-H-N-Sb","density":1.904096573081712,"density_atomic":0.0758902345153532,"volume":2635.3851885849476,"volume_molar":7.93533028123885,"formula_full":"Sb8 H96 C40 N24 Cl32","formula_reduced":"SbH12C5N3Cl4","formula_anonymous":"AB3C4D5E12","energy":-1062.97190051,"energy_per_atom":-5.31485950255,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1033.12390051,"band_gap":1.3002,"is_gap_direct":false,"is_magnetic":false,"total_magnetization":0.0015418,"is_theoretical":false,"updated_at":"2021-11-28T01:36:47.191000Z","spacegroup":14}]}