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O\n0.795494 0.695289 0.853108 O\n0.295494 0.195289 0.646892 O\n0.257465 0.313110 0.020313 O\n0.757465 0.813110 0.479687 O\n0.742535 0.686890 0.979687 O\n0.242535 0.186890 0.520313 O\n0.478878 0.335030 0.002277 O\n0.978878 0.835030 0.497723 O\n0.521122 0.664970 0.997723 O\n0.021122 0.164970 0.502277 O\n0.544968 0.447551 0.100030 O\n0.044968 0.947551 0.399970 O\n0.455032 0.552449 0.899970 O\n0.955032 0.052449 0.600030 O\n0.033544 0.338307 0.250496 O\n0.533544 0.838307 0.249504 O\n0.966456 0.661693 0.749504 O\n0.466456 0.161693 0.750496 O\n0.044523 0.517412 0.210226 O\n0.544523 0.017412 0.289774 O\n0.955477 0.482588 0.789774 O\n0.455477 0.982588 0.710226 O\n0.843423 0.276812 0.326401 O\n0.343423 0.776812 0.173599 O\n0.156577 0.723188 0.673599 O\n0.656577 0.223188 0.826401 O\n0.718296 0.406975 0.315722 O\n0.218296 0.906975 0.184278 O\n0.281704 0.593025 0.684278 O\n0.781704 0.093025 0.815722 O\n0.260900 0.588434 0.308154 F\n0.760900 0.088434 0.191846 F\n0.739100 0.411566 0.691846 F\n0.239100 0.911566 0.808154 F\n0.189444 0.499926 0.396060 F\n0.689444 0.999926 0.103940 F\n0.810556 0.500074 0.603940 F\n0.310556 0.000074 0.896060 F\n0.341119 0.576592 0.409972 F\n0.841119 0.076592 0.090028 F\n0.658881 0.423408 0.590028 F\n0.158881 0.923408 0.909972 F\n0.458686 0.152901 0.418944 F\n0.958686 0.652901 0.081056 F\n0.541314 0.847099 0.581056 F\n0.041314 0.347099 0.918944 F\n0.610142 0.229682 0.434686 F\n0.110142 0.729682 0.065314 F\n0.389858 0.770318 0.565314 F\n0.889858 0.270318 0.934686 F\n0.530307 0.245302 0.333248 F\n0.030307 0.745302 0.166752 F\n0.469693 0.754698 0.666752 F\n0.969693 0.254698 0.833248 F\n0.269740 0.524547 0.156265 F\n0.769740 0.024547 0.343735 F\n0.730260 0.475453 0.843735 F\n0.230260 0.975453 0.656265 F\n0.329999 0.528796 0.047411 F\n0.829999 0.028796 0.452589 F\n0.670001 0.471204 0.952589 F\n0.170001 0.971204 0.547411 F\n0.166592 0.499066 0.065227 F\n0.666592 0.999066 0.434773 F\n0.833408 0.500934 0.934773 F\n0.333408 0.000934 0.565227 F\n0.514418 0.160935 0.103371 F\n0.014418 0.660935 0.396629 F\n0.485582 0.839065 0.896629 F\n0.985582 0.339065 0.603371 F\n0.572714 0.266402 0.186355 F\n0.072714 0.766402 0.313645 F\n0.427286 0.733598 0.813645 F\n0.927286 0.233598 0.686355 F\n0.652938 0.259285 0.084252 F\n0.152938 0.759285 0.415748 F\n0.347062 0.740715 0.915748 F\n0.847062 0.240715 0.584252 F\n0.852649 0.300552 0.158773 F\n0.352649 0.800552 0.341227 F\n0.147351 0.699448 0.841227 F\n0.647351 0.199448 0.658773 F\n0.859656 0.457447 0.120578 F\n0.359656 0.957447 0.379422 F\n0.140344 0.542553 0.879422 F\n0.640344 0.042553 0.620578 F\n0.983664 0.361043 0.096304 F\n0.483664 0.861043 0.403696 F\n0.016336 0.638957 0.903696 F\n0.516336 0.138957 0.596304 F\n0.954498 0.421945 0.430292 F\n0.454498 0.921945 0.069708 F\n0.045502 0.578055 0.569708 F\n0.545502 0.078055 0.930292 F\n0.800553 0.371038 0.464781 F\n0.300553 0.871038 0.035219 F\n0.199447 0.628962 0.535219 F\n0.699447 0.128962 0.964781 F\n0.832993 0.526172 0.424944 F\n0.332993 0.026172 0.075056 F\n0.167007 0.473828 0.575056 F\n0.667007 0.973828 0.924944 F\n","nsites":244,"nelements":7,"elements":["Er","H","C","S","N","O","F"],"chemical_system":"C-Er-F-H-N-O-S","density":2.2096016829181484,"density_atomic":0.07394041518145782,"volume":3299.954421424298,"volume_molar":8.144586076803884,"formula_full":"Er4 H40 C24 S24 N12 O68 F72","formula_reduced":"ErH10C6S6N3O17F18","formula_anonymous":"AB3C6D6E10F17G18","energy":-1435.4051167900002,"energy_per_atom":-5.882807855696722,"energy_above_hull":null,"is_stable":null,"decomposes_to":null,"formation_energy":null,"formation_energy_per_atom":null,"energy_uncorrected":-1351.09311679,"band_gap":5.6435,"is_gap_direct":true,"is_magnetic":false,"total_magnetization":0.0004976,"is_theoretical":false,"updated_at":"2021-11-28T01:34:31.291000Z","spacegroup":14},{"id":"mp-1202559","created_at":"2022-09-04T14:39:11.243340Z","structure_string":"Ga12 P16 H112 C28 N14 O64 F2\n1.0\n11.112588 -0.038190 -1.896594\n-4.094369 10.568235 -2.115874\n-0.017021 0.025156 21.657800\nGa P H C N O F\n12 16 112 28 14 64 2\ndirect\n0.661346 0.578919 0.073317 Ga\n0.338654 0.421081 0.926683 Ga\n0.327861 0.927465 0.425095 Ga\n0.672139 0.072535 0.574905 Ga\n0.163569 0.916368 0.255709 Ga\n0.836431 0.083632 0.744291 Ga\n0.490598 0.154700 0.326924 Ga\n0.509402 0.845300 0.673076 Ga\n0.535155 0.687642 0.829214 Ga\n0.464845 0.312358 0.170786 Ga\n0.851630 0.573721 0.256079 Ga\n0.148370 0.426279 0.743921 Ga\n0.247492 0.138534 0.378703 P\n0.752508 0.861466 0.621297 P\n0.729281 0.360800 0.122439 P\n0.270719 0.639200 0.877561 P\n0.851739 0.803854 0.193598 P\n0.148261 0.196146 0.806402 P\n0.392458 0.557443 0.682567 P\n0.607542 0.442557 0.317433 P\n0.624989 0.526060 0.921415 P\n0.375011 0.473940 0.078585 P\n0.621486 0.020073 0.423787 P\n0.378514 0.979927 0.576213 P\n0.147182 0.682438 0.311621 P\n0.852818 0.317562 0.688379 P\n0.371504 0.039168 0.178213 P\n0.628496 0.960832 0.821787 P\n0.254635 0.163446 0.558160 H\n0.745365 0.836554 0.441840 H\n0.216935 0.233447 0.497903 H\n0.783065 0.766553 0.502097 H\n0.291122 0.322669 0.575467 H\n0.708878 0.677331 0.424533 H\n0.257395 0.661386 0.058527 H\n0.742605 0.338614 0.941473 H\n0.224410 0.729893 0.997321 H\n0.775590 0.270107 0.002679 H\n0.291342 0.821355 0.074684 H\n0.708658 0.178645 0.925316 H\n0.564818 0.994179 0.121594 H\n0.435182 0.005821 0.878406 H\n0.706566 0.969899 0.145899 H\n0.293434 0.030101 0.854101 H\n0.705645 0.093524 0.111777 H\n0.294355 0.906476 0.888223 H\n0.414655 0.481970 0.383272 H\n0.585345 0.518030 0.616728 H\n0.273332 0.387257 0.395293 H\n0.726668 0.612743 0.604707 H\n0.279673 0.515865 0.363572 H\n0.720327 0.484135 0.636428 H\n0.832474 0.990703 0.275967 H\n0.167526 0.009297 0.724033 H\n0.966138 0.080510 0.335728 H\n0.033862 0.919490 0.664272 H\n0.818964 0.034513 0.353792 H\n0.181036 0.965487 0.646208 H\n0.467654 0.357653 0.666772 H\n0.532346 0.642347 0.333228 H\n0.594784 0.310898 0.683392 H\n0.405216 0.689102 0.316608 H\n0.439891 0.201782 0.658857 H\n0.560109 0.798218 0.341143 H\n0.148418 0.511598 0.214503 H\n0.851583 0.488402 0.785497 H\n0.180867 0.459080 0.143080 H\n0.819133 0.540920 0.856920 H\n0.026393 0.415413 0.150587 H\n0.973607 0.584587 0.849413 H\n0.029792 0.118803 0.536407 H\n0.970208 0.881197 0.463593 H\n0.107580 0.224340 0.614097 H\n0.892420 0.775660 0.385903 H\n0.947058 0.296140 0.554959 H\n0.052942 0.703860 0.445041 H\n0.104605 0.408293 0.566620 H\n0.895395 0.591707 0.433380 H\n0.022280 0.299303 0.489173 H\n0.977720 0.700697 0.510827 H\n0.103078 0.718048 0.109459 H\n0.896922 0.281952 0.890541 H\n0.033483 0.609786 0.031743 H\n0.966517 0.390214 0.968257 H\n0.940515 0.779897 0.046883 H\n0.059485 0.220103 0.953117 H\n0.019783 0.787137 0.982467 H\n0.980217 0.212863 0.017533 H\n0.095385 0.897612 0.059908 H\n0.904615 0.102388 0.940092 H\n0.566208 0.943683 0.011640 H\n0.433792 0.056317 0.988360 H\n0.579492 0.819190 0.046393 H\n0.420508 0.180810 0.953607 H\n0.733808 0.886841 0.972050 H\n0.266192 0.113159 0.027950 H\n0.816536 0.030036 0.033050 H\n0.183464 0.969964 0.966950 H\n0.810785 0.882979 0.050011 H\n0.189215 0.117021 0.949989 H\n0.427670 0.657685 0.464477 H\n0.572330 0.342315 0.535523 H\n0.412284 0.523604 0.496386 H\n0.587716 0.476396 0.503614 H\n0.266923 0.649986 0.526116 H\n0.733077 0.350014 0.473884 H\n0.175655 0.586151 0.444560 H\n0.824345 0.413849 0.555440 H\n0.187178 0.483440 0.495435 H\n0.812822 0.516560 0.504565 H\n0.747576 0.156787 0.286183 H\n0.252424 0.843213 0.713817 H\n0.897928 0.198669 0.264716 H\n0.102072 0.801331 0.735284 H\n0.897434 0.377911 0.348623 H\n0.102566 0.622089 0.651377 H\n0.855193 0.277526 0.400526 H\n0.144807 0.722474 0.599474 H\n0.010453 0.314218 0.382540 H\n0.989547 0.685782 0.617460 H\n0.558449 0.405060 0.781309 H\n0.441551 0.594940 0.218691 H\n0.394998 0.300146 0.757865 H\n0.605002 0.699854 0.242136 H\n0.513137 0.216368 0.831696 H\n0.486863 0.783632 0.168304 H\n0.475766 0.114860 0.753512 H\n0.524234 0.885140 0.246488 H\n0.634850 0.227235 0.788073 H\n0.365150 0.772765 0.211927 H\n0.081026 0.324665 0.240653 H\n0.918974 0.675335 0.759347 H\n0.230812 0.343497 0.220288 H\n0.769188 0.656503 0.779712 H\n0.065791 0.120601 0.170112 H\n0.934209 0.879399 0.829888 H\n0.115374 0.197358 0.110155 H\n0.884626 0.802642 0.889845 H\n0.962946 0.185520 0.128104 H\n0.037054 0.814480 0.871896 H\n0.093997 0.216164 0.561917 C\n0.906003 0.783836 0.438083 C\n0.039261 0.311060 0.541686 C\n0.960739 0.688940 0.458314 C\n0.093509 0.708436 0.057379 C\n0.906491 0.291564 0.942621 C\n0.034466 0.799002 0.034967 C\n0.965534 0.200998 0.965033 C\n0.631221 0.916828 0.044987 C\n0.368779 0.083172 0.955013 C\n0.755786 0.929927 0.024144 C\n0.244214 0.070073 0.975856 C\n0.360928 0.563691 0.463662 C\n0.639072 0.436309 0.536338 C\n0.240260 0.570694 0.483474 C\n0.759740 0.429306 0.516526 C\n0.851605 0.181004 0.304566 C\n0.148395 0.818996 0.695434 C\n0.907612 0.294358 0.362747 C\n0.092388 0.705642 0.637253 C\n0.493684 0.308329 0.755771 C\n0.506316 0.691671 0.244229 C\n0.532045 0.211104 0.783600 C\n0.467955 0.788896 0.216400 C\n0.128203 0.323522 0.200266 C\n0.871797 0.676478 0.799734 C\n0.063998 0.199557 0.148810 C\n0.936002 0.800443 0.851190 C\n0.223025 0.235097 0.547009 N\n0.776975 0.764903 0.452991 N\n0.225569 0.732093 0.045853 N\n0.774431 0.267907 0.954147 N\n0.655056 -0.000072 0.111132 N\n0.344944 0.000072 0.888868 N\n0.329159 0.480958 0.396603 N\n0.670841 0.519042 0.603397 N\n0.869333 0.065132 0.319714 N\n0.130667 0.934868 0.680286 N\n0.499158 0.292588 0.686377 N\n0.500842 0.707412 0.313623 N\n0.120429 0.434248 0.174558 N\n0.879571 0.565752 0.825442 N\n0.801866 0.713709 0.123560 O\n0.198134 0.286291 0.876440 O\n0.645073 0.604512 0.991642 O\n0.354927 0.395488 0.008358 O\n0.486171 0.420416 0.900187 O\n0.513829 0.579584 0.099813 O\n0.687336 0.428276 0.070847 O\n0.312664 0.571724 0.929153 O\n0.192459 0.781566 0.377895 O\n0.807541 0.218434 0.622105 O\n0.293745 0.075200 0.431641 O\n0.706255 0.924800 0.568359 O\n0.487703 0.919256 0.422306 O\n0.512297 0.080744 0.577694 O\n0.688220 0.102185 0.493903 O\n0.311780 0.897815 0.506097 O\n0.140047 0.746781 0.254702 O\n0.859953 0.253219 0.745298 O\n0.138863 0.035460 0.321156 O\n0.861137 0.964540 0.678844 O\n0.243281 0.956365 0.190073 O\n0.756719 0.043635 0.809927 O\n0.996254 0.875594 0.201545 O\n0.003746 0.124406 0.798455 O\n0.364300 0.210462 0.352836 O\n0.635700 0.789538 0.647164 O\n0.485130 0.091525 0.240639 O\n0.514870 0.908474 0.759361 O\n0.388396 0.677627 0.662682 O\n0.611604 0.322373 0.337318 O\n0.604298 0.113799 0.382958 O\n0.395702 0.886201 0.617042 O\n0.344196 0.155407 0.159811 O\n0.655804 0.844593 0.840189 O\n0.500612 0.590100 0.746072 O\n0.499388 0.409900 0.253928 O\n0.631977 0.620864 0.878171 O\n0.368023 0.379136 0.121829 O\n0.611646 0.298418 0.149730 O\n0.388354 0.701582 0.850270 O\n0.829518 0.720054 0.243995 O\n0.170482 0.279946 0.756005 O\n0.839520 0.462352 0.179824 O\n0.160480 0.537648 0.820176 O\n0.007060 0.593705 0.308618 O\n0.992940 0.406295 0.691382 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