376 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.063000 0.000000 0.000000 }, { 0.000000 16.485000 0.000000 }, { 0.000000 0.000000 19.025000 }] In 8.740360 4.244228 0.239715 1.420677 In 4.491375 15.339622 15.519834 1.323325 In 15.354140 3.998272 0.239715 1.420679 In 3.540125 9.387878 15.519834 1.323325 In 7.322640 12.486728 9.272785 1.420678 In 11.571625 7.097122 13.017666 1.323325 In 0.708860 12.240772 9.272785 1.420678 In 12.522875 1.145378 13.017666 1.323325 In 7.322640 12.240772 18.785285 1.420678 In 11.571625 1.145378 3.505166 1.323325 In 0.708860 12.486728 18.785285 1.420678 In 12.522875 7.097122 3.505166 1.323325 In 8.740360 3.998272 9.752215 1.420678 In 4.491375 9.387878 6.007334 1.323325 In 15.354140 4.244228 9.752215 1.420678 In 3.540125 15.339622 6.007334 1.323325 H 3.254364 15.761308 1.261358 0.145208 H 4.594018 1.109440 1.904402 0.122602 H 6.301515 0.901729 17.339385 0.109014 H 0.404788 0.722043 13.233790 0.141466 H 15.616449 2.060625 14.919405 0.118469 H 2.656820 1.124277 17.230943 0.098432 H 6.895846 1.678173 11.420707 0.111588 H 9.003311 3.857490 14.887062 0.143245 H 7.413075 2.238663 15.366492 0.129280 H 4.777136 8.966192 1.261358 0.145208 H 3.437482 7.133059 1.904402 0.122602 H 1.729985 7.340770 17.339385 0.109014 H 7.626712 7.520457 13.233790 0.141466 H 8.478051 6.181875 14.919405 0.118469 H 5.374680 7.118223 17.230943 0.098432 H 1.135654 6.564327 11.420707 0.111588 H 15.091188 4.385010 14.887062 0.143245 H 0.618425 6.003837 15.366492 0.129280 H 12.808636 7.518808 8.251142 0.145208 H 11.468982 9.351941 7.608097 0.122602 H 9.761485 9.144229 11.198115 0.109014 H 15.658212 8.964543 15.303710 0.141466 H 0.446551 10.303125 13.618095 0.118469 H 13.406180 9.366777 11.306558 0.098432 H 9.167154 9.920673 17.116793 0.111588 H 7.059688 12.099990 13.650438 0.143245 H 8.649926 10.481163 13.171007 0.129280 H 11.285864 0.723691 8.251142 0.145208 H 12.625518 15.375559 7.608097 0.122602 H 14.333015 15.583270 11.198115 0.109014 H 8.436288 15.762957 15.303710 0.141466 H 7.584949 14.424375 13.618095 0.118469 H 10.688320 15.360723 11.306558 0.098432 H 14.927346 14.806827 17.116793 0.111588 H 0.971811 12.627510 13.650438 0.143245 H 15.444574 14.246337 13.171007 0.129280 H 12.808636 0.723691 17.763642 0.145208 H 11.468982 15.375559 17.120598 0.122602 H 9.761485 15.583270 1.685615 0.109014 H 15.658212 15.762957 5.791210 0.141466 H 0.446551 14.424375 4.105595 0.118469 H 13.406180 15.360723 1.794057 0.098432 H 9.167154 14.806827 7.604292 0.111588 H 7.059688 12.627510 4.137937 0.143245 H 8.649926 14.246337 3.658507 0.129280 H 11.285864 7.518808 17.763642 0.145208 H 12.625518 9.351941 17.120598 0.122602 H 14.333015 9.144229 1.685615 0.109014 H 8.436288 8.964543 5.791210 0.141466 H 7.584949 10.303125 4.105595 0.118469 H 10.688320 9.366777 1.794057 0.098432 H 14.927346 9.920673 7.604292 0.111588 H 0.971811 12.099990 4.137937 0.143245 H 15.444574 10.481163 3.658507 0.129280 H 3.254364 8.966192 10.773858 0.145208 H 4.594018 7.133059 11.416902 0.122602 H 6.301515 7.340770 7.826885 0.109014 H 0.404788 7.520457 3.721290 0.141466 H 15.616449 6.181875 5.406905 0.118469 H 2.656820 7.118223 7.718443 0.098432 H 6.895846 6.564327 1.908207 0.111588 H 9.003311 4.385010 5.374562 0.143245 H 7.413075 6.003837 5.853992 0.129280 H 4.777136 15.761308 10.773858 0.145208 H 3.437482 1.109440 11.416902 0.122602 H 1.729985 0.901729 7.826885 0.109014 H 7.626712 0.722043 3.721290 0.141466 H 8.478051 2.060625 5.406905 0.118469 H 5.374680 1.124277 7.718443 0.098432 H 1.135654 1.678173 1.908207 0.111588 H 15.091188 3.857490 5.374562 0.143245 H 0.618425 2.238663 5.853992 0.129280 C 3.090521 14.473830 18.010967 0.571341 C 3.996474 15.604701 18.522740 0.089006 C 3.879214 16.112439 0.667777 -0.106055 C 4.692002 0.722043 1.065400 0.007010 C 5.618837 1.191865 0.184542 -0.049432 C 5.673452 0.593460 17.951990 0.090553 C 6.545672 2.330979 0.547920 0.607071 C 2.446395 15.464579 13.361258 0.530656 C 1.959686 0.069237 14.337240 0.115993 C 0.825638 0.779740 14.061378 -0.120548 C 0.335717 1.577614 15.058287 -0.031792 C 0.989481 1.674876 16.268277 -0.046170 C 2.182962 1.012179 16.437600 0.059334 C 0.436914 2.494180 17.411680 0.571234 C 5.964192 0.730286 13.717025 0.591602 C 6.971342 1.819944 13.488725 -0.057749 C 7.290996 2.152941 12.115120 0.092704 C 8.759154 3.771768 12.862802 0.088317 C 8.535878 3.433825 14.204065 -0.096140 C 7.604224 2.456265 14.481830 -0.038748 C 9.681170 4.877911 12.463278 0.587364 C 4.940979 10.253670 18.010967 0.571341 C 4.035026 9.122799 18.522740 0.089006 C 4.152286 8.615061 0.667777 -0.106055 C 3.339498 7.520457 1.065400 0.007010 C 2.412663 7.050635 0.184542 -0.049432 C 2.358048 7.649040 17.951990 0.090553 C 1.485827 5.911521 0.547920 0.607071 C 5.585105 9.262921 13.361258 0.530656 C 6.071814 8.173263 14.337240 0.115993 C 7.205862 7.462759 14.061378 -0.120548 C 7.695783 6.664885 15.058287 -0.031793 C 7.042019 6.567624 16.268277 -0.046171 C 5.848538 7.230321 16.437600 0.059334 C 7.594586 5.748320 17.411680 0.571234 C 2.067308 7.512214 13.717025 0.591602 C 1.060158 6.422556 13.488725 -0.057749 C 0.740504 6.089559 12.115120 0.092704 C 15.335346 4.470732 12.862802 0.088317 C 15.558622 4.808674 14.204065 -0.096140 C 0.427276 5.786235 14.481830 -0.038748 C 14.413330 3.364588 12.463278 0.587364 C 12.972479 6.231330 10.526532 0.571341 C 12.066526 7.362201 10.014760 0.089006 C 12.183785 7.869939 8.844722 -0.106055 C 11.370998 8.964543 8.447100 0.007010 C 10.444163 9.434366 9.327957 -0.049432 C 10.389548 8.835960 10.585510 0.090553 C 9.517328 10.573479 8.964580 0.607071 C 13.616605 7.222078 15.176242 0.530656 C 14.103314 8.311737 14.200260 0.115993 C 15.237362 9.022240 14.476122 -0.120548 C 15.727283 9.820114 13.479212 -0.031792 C 15.073519 9.917376 12.269222 -0.046170 C 13.880038 9.254679 12.099900 0.059334 C 15.626086 10.736680 11.125820 0.571234 C 10.098808 8.972786 14.820475 0.591602 C 9.091658 10.062444 15.048775 -0.057749 C 8.772004 10.395441 16.422380 0.092703 C 7.303846 12.014268 15.674697 0.088317 C 7.527122 11.676325 14.333435 -0.096140 C 8.458776 10.698765 14.055670 -0.038748 C 6.381830 13.120411 16.074222 0.587364 C 11.122021 2.011170 10.526532 0.571341 C 12.027974 0.880299 10.014760 0.089006 C 11.910715 0.372561 8.844722 -0.106055 C 12.723502 15.762957 8.447100 0.007010 C 13.650337 15.293134 9.327957 -0.049432 C 13.704952 15.891540 10.585510 0.090553 C 14.577172 14.154021 8.964580 0.607071 C 10.477895 1.020421 15.176242 0.530656 C 9.991186 16.415763 14.200260 0.115993 C 8.857138 15.705259 14.476122 -0.120548 C 8.367217 14.907385 13.479212 -0.031793 C 9.020981 14.810124 12.269222 -0.046171 C 10.214462 15.472821 12.099900 0.059333 C 8.468414 13.990819 11.125820 0.571234 C 13.995692 15.754714 14.820475 0.591602 C 15.002842 14.665056 15.048775 -0.057749 C 15.322496 14.332059 16.422380 0.092703 C 0.727654 12.713232 15.674697 0.088317 C 0.504378 13.051174 14.333435 -0.096140 C 15.635724 14.028735 14.055670 -0.038748 C 1.649670 11.607088 16.074222 0.587364 C 12.972479 2.011170 1.014032 0.571341 C 12.066526 0.880299 0.502260 0.089006 C 12.183785 0.372561 18.357222 -0.106055 C 11.370998 15.762957 17.959600 0.007010 C 10.444163 15.293134 18.840457 -0.049432 C 10.389548 15.891540 1.073010 0.090553 C 9.517328 14.154021 18.477080 0.607071 C 13.616605 1.020421 5.663742 0.530656 C 14.103314 16.415763 4.687760 0.115993 C 15.237362 15.705259 4.963622 -0.120548 C 15.727283 14.907385 3.966712 -0.031792 C 15.073519 14.810124 2.756722 -0.046171 C 13.880038 15.472821 2.587400 0.059334 C 15.626086 13.990819 1.613320 0.571234 C 10.098808 15.754714 5.307975 0.591602 C 9.091658 14.665056 5.536275 -0.057749 C 8.772004 14.332059 6.909880 0.092704 C 7.303846 12.713232 6.162198 0.088317 C 7.527122 13.051174 4.820935 -0.096140 C 8.458776 14.028735 4.543170 -0.038748 C 6.381830 11.607088 6.561722 0.587364 C 11.122021 6.231330 1.014032 0.571341 C 12.027974 7.362201 0.502260 0.089006 C 11.910715 7.869939 18.357222 -0.106055 C 12.723502 8.964543 17.959600 0.007010 C 13.650337 9.434366 18.840457 -0.049432 C 13.704952 8.835960 1.073010 0.090553 C 14.577172 10.573479 18.477080 0.607071 C 10.477895 7.222078 5.663742 0.530656 C 9.991186 8.311737 4.687760 0.115993 C 8.857138 9.022240 4.963622 -0.120548 C 8.367217 9.820114 3.966712 -0.031793 C 9.020981 9.917376 2.756722 -0.046171 C 10.214462 9.254679 2.587400 0.059334 C 8.468414 10.736680 1.613320 0.571233 C 13.995692 8.972786 5.307975 0.591602 C 15.002842 10.062444 5.536275 -0.057749 C 15.322496 10.395441 6.909880 0.092704 C 0.727654 12.014268 6.162198 0.088317 C 0.504378 11.676325 4.820935 -0.096140 C 15.635724 10.698765 4.543170 -0.038749 C 1.649670 13.120411 6.561722 0.587364 C 3.090521 10.253670 8.498467 0.571341 C 3.996474 9.122799 9.010240 0.089006 C 3.879214 8.615061 10.180277 -0.106055 C 4.692002 7.520457 10.577900 0.007010 C 5.618837 7.050635 9.697042 -0.049432 C 5.673452 7.649040 8.439490 0.090553 C 6.545672 5.911521 10.060420 0.607071 C 2.446395 9.262921 3.848757 0.530656 C 1.959686 8.173263 4.824740 0.115993 C 0.825638 7.462759 4.548877 -0.120548 C 0.335717 6.664885 5.545787 -0.031792 C 0.989481 6.567624 6.755777 -0.046171 C 2.182962 7.230321 6.925100 0.059333 C 0.436914 5.748320 7.899180 0.571233 C 5.964192 7.512214 4.204525 0.591602 C 6.971342 6.422556 3.976225 -0.057749 C 7.290996 6.089559 2.602620 0.092703 C 8.759154 4.470732 3.350302 0.088317 C 8.535878 4.808674 4.691565 -0.096140 C 7.604224 5.786235 4.969330 -0.038748 C 9.681170 3.364588 2.950777 0.587364 C 4.940979 14.473830 8.498467 0.571341 C 4.035026 15.604701 9.010240 0.089006 C 4.152286 16.112439 10.180277 -0.106055 C 3.339498 0.722043 10.577900 0.007010 C 2.412663 1.191865 9.697042 -0.049432 C 2.358048 0.593460 8.439490 0.090553 C 1.485827 2.330979 10.060420 0.607071 C 5.585105 15.464579 3.848757 0.530656 C 6.071814 0.069237 4.824740 0.115993 C 7.205862 0.779740 4.548877 -0.120548 C 7.695783 1.577614 5.545787 -0.031793 C 7.042019 1.674876 6.755777 -0.046171 C 5.848538 1.012179 6.925100 0.059334 C 7.594586 2.494180 7.899180 0.571234 C 2.067308 0.730286 4.204525 0.591602 C 1.060158 1.819944 3.976225 -0.057749 C 0.740504 2.152941 2.602620 0.092703 C 15.335346 3.771768 3.350302 0.088317 C 15.558622 3.433825 4.691565 -0.096140 C 0.427276 2.456265 4.969330 -0.038748 C 14.413330 4.877911 2.950777 0.587364 N 4.859058 16.079469 17.584808 -0.282671 N 2.688946 0.194523 15.469227 -0.281300 N 8.145547 3.133798 11.843062 -0.270591 N 3.172442 8.648031 17.584808 -0.282671 N 5.342554 8.047977 15.469227 -0.281300 N 15.948953 5.108702 11.843062 -0.270591 N 11.203942 7.836969 10.952692 -0.282672 N 13.374054 8.437023 13.068272 -0.281300 N 7.917453 11.376298 16.694437 -0.270591 N 12.890557 0.405531 10.952692 -0.282672 N 10.720446 16.290477 13.068272 -0.281300 N 0.114047 13.351201 16.694437 -0.270591 N 11.203942 0.405531 1.440192 -0.282671 N 13.374054 16.290477 3.555772 -0.281300 N 7.917453 13.351201 7.181938 -0.270591 N 12.890557 7.836969 1.440192 -0.282671 N 10.720446 8.437023 3.555772 -0.281300 N 0.114047 11.376298 7.181938 -0.270591 N 4.859058 8.648031 8.072307 -0.282672 N 2.688946 8.047977 5.956727 -0.281300 N 8.145547 5.108702 2.330562 -0.270591 N 3.172442 16.079469 8.072307 -0.282671 N 5.342554 0.194523 5.956727 -0.281300 N 15.948953 3.133798 2.330562 -0.270591 O 3.212600 14.086432 16.806685 -0.540189 O 2.305040 13.987522 18.840457 -0.531319 O 6.332035 2.982137 1.539122 -0.551097 O 7.474114 2.606278 18.771967 -0.585501 O 3.397324 14.724402 13.802637 -0.551571 O 1.832788 15.314565 12.320590 -0.501236 O 15.597173 3.351400 17.105377 -0.527566 O 0.835276 2.395271 18.568400 -0.536349 O 5.882271 0.339591 14.936527 -0.616359 O 5.336129 0.250572 12.845680 -0.509479 O 10.277107 5.473020 13.406918 -0.487374 O 9.751847 5.209260 11.283727 -0.546253 O 4.818900 10.641067 16.806685 -0.540189 O 5.726459 10.739978 18.840457 -0.531319 O 1.699465 5.260363 1.539122 -0.551097 O 0.557386 5.636221 18.771967 -0.585501 O 4.634176 10.003098 13.802637 -0.551571 O 6.198712 9.412935 12.320590 -0.501236 O 8.497327 4.891099 17.105377 -0.527566 O 7.196224 5.847230 18.568400 -0.536349 O 2.149229 7.902909 14.936527 -0.616359 O 2.695371 7.991928 12.845680 -0.509479 O 13.817393 2.769480 13.406918 -0.487374 O 14.342653 3.033240 11.283727 -0.546253 O 12.850400 5.843932 11.730815 -0.540189 O 13.757959 5.745023 9.697042 -0.531319 O 9.730965 11.224636 7.973377 -0.551098 O 8.588886 10.848778 9.765532 -0.585501 O 12.665675 6.481902 14.734862 -0.551571 O 14.230212 7.072065 16.216910 -0.501236 O 0.465827 11.593901 11.432122 -0.527566 O 15.227724 10.637771 9.969100 -0.536349 O 10.180729 8.582091 13.600972 -0.616359 O 10.726871 8.493072 15.691820 -0.509479 O 5.785893 13.715520 15.130582 -0.487374 O 6.311153 13.451760 17.253772 -0.546253 O 11.244100 2.398567 11.730815 -0.540189 O 10.336540 2.497477 9.697042 -0.531319 O 14.363535 13.502864 7.973377 -0.551097 O 15.505614 13.878721 9.765532 -0.585501 O 11.428825 1.760598 14.734862 -0.551571 O 9.864288 1.170435 16.216910 -0.501236 O 7.565673 13.133599 11.432122 -0.527566 O 8.866776 14.089729 9.969100 -0.536349 O 13.913771 16.145409 13.600972 -0.616359 O 13.367629 16.234428 15.691820 -0.509479 O 2.245607 11.011980 15.130582 -0.487374 O 1.720347 11.275740 17.253772 -0.546253 O 12.850400 2.398567 2.218315 -0.540189 O 13.757959 2.497477 0.184542 -0.531319 O 9.730965 13.502864 17.485878 -0.551097 O 8.588886 13.878721 0.253032 -0.585501 O 12.665675 1.760598 5.222363 -0.551571 O 14.230212 1.170435 6.704410 -0.501236 O 0.465827 13.133599 1.919622 -0.527566 O 15.227724 14.089729 0.456600 -0.536349 O 10.180729 16.145409 4.088472 -0.616359 O 10.726871 16.234428 6.179320 -0.509479 O 5.785893 11.011980 5.618082 -0.487374 O 6.311153 11.275740 7.741272 -0.546253 O 11.244100 5.843932 2.218315 -0.540189 O 10.336540 5.745023 0.184542 -0.531319 O 14.363535 11.224636 17.485878 -0.551097 O 15.505614 10.848778 0.253032 -0.585501 O 11.428825 6.481902 5.222363 -0.551571 O 9.864288 7.072065 6.704410 -0.501236 O 7.565673 11.593901 1.919622 -0.527566 O 8.866776 10.637771 0.456600 -0.536349 O 13.913771 8.582091 4.088472 -0.616359 O 13.367629 8.493072 6.179320 -0.509479 O 2.245607 13.715520 5.618082 -0.487374 O 1.720347 13.451760 7.741272 -0.546253 O 3.212600 10.641067 7.294185 -0.540189 O 2.305040 10.739978 9.327957 -0.531319 O 6.332035 5.260363 11.051622 -0.551097 O 7.474114 5.636221 9.259467 -0.585501 O 3.397324 10.003098 4.290137 -0.551571 O 1.832788 9.412935 2.808090 -0.501236 O 15.597173 4.891099 7.592877 -0.527566 O 0.835276 5.847230 9.055900 -0.536349 O 5.882271 7.902909 5.424027 -0.616359 O 5.336129 7.991928 3.333180 -0.509479 O 10.277107 2.769480 3.894417 -0.487374 O 9.751847 3.033240 1.771227 -0.546253 O 4.818900 14.086432 7.294185 -0.540189 O 5.726459 13.987522 9.327957 -0.531319 O 1.699465 2.982137 11.051622 -0.551097 O 0.557386 2.606278 9.259467 -0.585501 O 4.634176 14.724402 4.290137 -0.551571 O 6.198712 15.314565 2.808090 -0.501236 O 8.497327 3.351400 7.592877 -0.527566 O 7.196224 2.395271 9.055900 -0.536349 O 2.149229 0.339591 5.424027 -0.616359 O 2.695371 0.250572 3.333180 -0.509479 O 13.817393 5.473020 3.894417 -0.487374 O 14.342653 5.209260 1.771227 -0.546253 The following XYZ coordinates are in angstroms. Other properties are in atomic units. The sperically averaged electron density of each atom fit to a function of the form exp(a - br) eigen_1, eigen_2 and eigen_3 are the three eigenvalues of traceless quadrupole moment tensor atom number atomic symbol X Y Z net charge C6 coefficient C8 coefficient C10 coefficient fluctuating dipole atomic polarizability isotropic forcefield polarizability a b squared Pearson coefficient wp_QDO m_QDO q_QDO dipole_x dipole_y dipole_z dipole Qxy Qxz Qyz Q(x^2-y^2) Q(3z^2 - R^2) eigen_1 eigen_2 eigen_3 static polarizability alpha(xx) alpha(xy) alpha(xz) alpha(yy) alpha(yz) alpha(zz) atomic spin moment 1 In 8.740360 4.244228 0.239715 1.420677 114.096475 0.25816738E+04 0.86592777E+05 15.840167 13.714244 1.357067 2.150539 0.997986 71.691362 183.471637 0.668424 0.273196 -1.293823 0.083599 -0.080159 -0.103083 0.155050 -0.098799 -0.087450 0.018802 0.049694 -0.368554 -0.156241 -0.028606 0.184847 17.854837 16.247993 3.881189 4.586614 17.865315 -2.147876 19.451202 -0.000007 2 In 4.491375 15.339622 15.519834 1.323325 157.749902 0.37707605E+04 0.13795938E+06 19.033735 16.166150 1.180471 2.085682 0.996776 74.425655 193.920064 0.644122 0.259906 -1.320320 0.055022 -0.091122 -0.087794 0.137980 0.068020 -0.027953 0.000551 -0.062329 -0.086277 -0.073507 -0.017538 0.091044 21.979348 25.925045 -3.141173 -1.055337 19.637812 -3.619088 20.375188 0.000005 3 In 15.354140 3.998272 0.239715 1.420679 114.096409 0.25816721E+04 0.86592704E+05 15.840161 13.714239 1.357067 2.150539 0.997986 71.691342 183.471566 0.668424 0.273196 -1.293823 -0.083598 0.080158 -0.103083 0.155049 -0.098799 0.087450 -0.018801 0.049694 -0.368554 -0.156241 -0.028605 0.184846 17.854830 16.247990 3.881186 -4.586615 17.865308 2.147875 19.451191 -0.000008 4 In 3.540125 9.387878 15.519834 1.323325 157.749906 0.37707605E+04 0.13795938E+06 19.033735 16.166150 1.180471 2.085682 0.996776 74.425656 193.920068 0.644122 0.259906 -1.320320 -0.055022 0.091122 -0.087794 0.137980 0.068020 0.027953 -0.000551 -0.062329 -0.086278 -0.073507 -0.017538 0.091045 21.979348 25.925045 -3.141172 1.055340 19.637808 3.619089 20.375191 0.000005 5 In 7.322640 12.486728 9.272785 1.420678 114.096472 0.25816732E+04 0.86592753E+05 15.840167 13.714243 1.357066 2.150539 0.997986 71.691356 183.471618 0.668424 0.273196 -1.293823 -0.083599 -0.080159 0.103083 0.155049 0.098799 -0.087450 -0.018802 0.049694 -0.368554 -0.156241 -0.028606 0.184847 17.854838 16.247997 -3.881189 4.586618 17.865311 2.147877 19.451207 -0.000008 6 In 11.571625 7.097122 13.017666 1.323325 157.749861 0.37707592E+04 0.13795932E+06 19.033731 16.166147 1.180471 2.085682 0.996776 74.425651 193.920047 0.644122 0.259906 -1.320320 -0.055022 -0.091122 0.087794 0.137980 -0.068020 -0.027953 -0.000551 -0.062329 -0.086278 -0.073507 -0.017538 0.091045 21.979343 25.925038 3.141171 -1.055332 19.637808 3.619082 20.375182 0.000004 7 In 0.708860 12.240772 9.272785 1.420678 114.096444 0.25816720E+04 0.86592701E+05 15.840164 13.714239 1.357067 2.150539 0.997986 71.691349 183.471585 0.668424 0.273196 -1.293823 0.083599 0.080159 0.103083 0.155049 0.098799 0.087449 0.018802 0.049694 -0.368554 -0.156241 -0.028606 0.184847 17.854836 16.247998 -3.881195 -4.586616 17.865313 -2.147873 19.451196 -0.000008 8 In 12.522875 1.145378 13.017666 1.323325 157.749857 0.37707591E+04 0.13795932E+06 19.033731 16.166147 1.180471 2.085682 0.996776 74.425652 193.920053 0.644122 0.259906 -1.320320 0.055022 0.091121 0.087794 0.137980 -0.068020 0.027953 0.000551 -0.062329 -0.086277 -0.073507 -0.017538 0.091044 21.979342 25.925036 3.141170 1.055338 19.637805 -3.619083 20.375185 0.000005 9 In 7.322640 12.240772 18.785285 1.420678 114.096485 0.25816734E+04 0.86592761E+05 15.840168 13.714243 1.357067 2.150539 0.997986 71.691361 183.471630 0.668424 0.273196 -1.293823 -0.083598 0.080159 0.103083 0.155049 -0.098799 -0.087450 0.018801 0.049694 -0.368555 -0.156241 -0.028605 0.184847 17.854840 16.248003 3.881194 4.586620 17.865316 -2.147876 19.451200 -0.000007 10 In 11.571625 1.145378 3.505166 1.323325 157.749869 0.37707596E+04 0.13795934E+06 19.033732 16.166148 1.180471 2.085682 0.996776 74.425654 193.920061 0.644122 0.259906 -1.320320 -0.055022 0.091122 0.087794 0.137980 0.068020 -0.027953 0.000551 -0.062329 -0.086278 -0.073507 -0.017538 0.091045 21.979343 25.925036 -3.141171 -1.055336 19.637808 -3.619087 20.375184 0.000004 11 In 0.708860 12.486728 18.785285 1.420678 114.096451 0.25816724E+04 0.86592718E+05 15.840165 13.714240 1.357067 2.150539 0.997986 71.691350 183.471589 0.668424 0.273196 -1.293823 0.083598 -0.080158 0.103083 0.155049 -0.098799 0.087450 -0.018802 0.049693 -0.368554 -0.156241 -0.028606 0.184847 17.854836 16.247998 3.881193 -4.586618 17.865312 2.147877 19.451198 -0.000006 12 In 12.522875 7.097122 3.505166 1.323325 157.749889 0.37707601E+04 0.13795937E+06 19.033734 16.166149 1.180471 2.085682 0.996776 74.425656 193.920068 0.644122 0.259906 -1.320320 0.055022 -0.091122 0.087794 0.137980 0.068020 0.027953 -0.000551 -0.062329 -0.086278 -0.073507 -0.017538 0.091045 21.979346 25.925039 -3.141174 1.055335 19.637813 3.619086 20.375185 0.000005 13 In 8.740360 3.998272 9.752215 1.420678 114.096454 0.25816732E+04 0.86592752E+05 15.840165 13.714242 1.357067 2.150539 0.997986 71.691361 183.471626 0.668424 0.273196 -1.293823 0.083599 0.080158 -0.103083 0.155049 0.098799 -0.087449 -0.018801 0.049694 -0.368554 -0.156241 -0.028606 0.184847 17.854834 16.247995 -3.881191 4.586615 17.865315 2.147874 19.451193 -0.000005 14 In 4.491375 9.387878 6.007334 1.323325 157.749899 0.37707596E+04 0.13795934E+06 19.033734 16.166148 1.180471 2.085682 0.996776 74.425653 193.920053 0.644122 0.259906 -1.320320 0.055022 0.091122 -0.087794 0.137979 -0.068020 -0.027953 -0.000551 -0.062329 -0.086277 -0.073507 -0.017538 0.091045 21.979347 25.925042 3.141170 -1.055338 19.637806 3.619085 20.375194 0.000003 15 In 15.354140 4.244228 9.752215 1.420678 114.096425 0.25816728E+04 0.86592736E+05 15.840162 13.714241 1.357067 2.150539 0.997986 71.691353 183.471597 0.668424 0.273196 -1.293823 -0.083599 -0.080159 -0.103083 0.155049 0.098799 0.087450 0.018802 0.049694 -0.368554 -0.156241 -0.028606 0.184847 17.854829 16.247987 -3.881184 -4.586613 17.865306 -2.147876 19.451196 -0.000007 16 In 3.540125 15.339622 6.007334 1.323325 157.749896 0.37707598E+04 0.13795935E+06 19.033734 16.166149 1.180471 2.085682 0.996776 74.425653 193.920055 0.644122 0.259906 -1.320320 -0.055022 -0.091122 -0.087794 0.137980 -0.068020 0.027953 0.000551 -0.062329 -0.086278 -0.073507 -0.017538 0.091045 21.979347 25.925040 3.141172 1.055334 19.637809 -3.619085 20.375192 0.000004 17 H 3.254364 15.761308 1.261358 0.145208 0.965826 0.67805982E+01 0.64652665E+02 1.686996 1.578202 -1.169251 2.344757 0.996696 3.502507 10.055241 0.466336 1.377490 -0.687582 -0.022005 -0.017151 0.028172 0.039649 0.006779 -0.005878 -0.007176 0.004916 0.002314 -0.008942 -0.004391 0.013332 1.736945 1.781963 0.220098 -0.425978 1.477071 -0.093908 1.951799 0.000000 18 H 4.594018 1.109440 1.904402 0.122602 1.128142 0.83171109E+01 0.82983529E+02 1.829213 1.716716 -1.291148 2.279245 0.994321 3.646238 10.510516 0.461988 1.328788 -0.697763 -0.004734 0.016777 0.038370 0.042144 -0.003079 -0.001367 0.007862 -0.005747 0.033228 -0.009999 -0.004922 0.014921 1.870712 1.592852 0.031148 -0.138053 1.611133 0.300655 2.408150 0.000000 19 H 6.301515 0.901729 17.339385 0.109014 1.062378 0.74544916E+01 0.72418125E+02 1.759234 1.622773 -1.238769 2.294310 0.995736 3.634325 10.360544 0.475935 1.324735 -0.697817 0.035962 0.013638 -0.027148 0.047078 0.002644 -0.010077 -0.003080 0.001607 -0.010429 -0.011055 -0.000479 0.011534 1.826546 1.898613 0.296081 -0.495853 1.532338 -0.179621 2.048687 0.000000 20 H 0.404788 0.722043 13.233790 0.141466 0.935260 0.68311989E+01 0.65378319E+02 1.662894 1.595101 -1.136892 2.359186 0.996378 3.535851 10.232135 0.458204 1.396724 -0.683924 -0.018960 0.002572 -0.035270 0.040126 -0.005273 0.013740 -0.002418 0.006009 0.034086 -0.013579 -0.006994 0.020573 1.684123 1.606286 -0.026830 0.314991 1.417805 0.014983 2.028278 0.000000 21 H 15.616449 2.060625 14.919405 0.118469 0.979784 0.69910446E+01 0.67504932E+02 1.726632 1.618670 -1.284911 2.272619 0.994302 3.776019 11.087388 0.451343 1.405418 -0.680752 -0.032630 0.017697 -0.003539 0.037289 -0.006286 -0.002069 0.001593 0.010892 -0.001531 -0.008110 -0.001128 0.009238 1.776273 1.996582 -0.461622 0.206945 1.817720 -0.117469 1.514518 0.000000 22 H 2.656820 1.124277 17.230943 0.098432 1.186716 0.89622637E+01 0.90930799E+02 1.869270 1.762189 -1.352802 2.234443 0.993222 3.822307 11.040941 0.464616 1.299327 -0.703040 0.020980 0.011644 0.038544 0.045403 0.003013 0.007875 0.006910 0.004150 0.015326 -0.008447 -0.005222 0.013668 1.890160 1.910358 -0.076256 0.521708 1.495571 0.086771 2.264552 0.000000 23 H 6.895846 1.678173 11.420707 0.111588 1.053994 0.76473237E+01 0.74853602E+02 1.757346 1.651809 -1.241802 2.294461 0.995921 3.649333 10.482050 0.467693 1.337955 -0.695284 -0.021626 -0.021303 -0.037066 0.047910 0.002491 0.006390 0.008861 -0.004716 0.008217 -0.008947 -0.004286 0.013232 1.789988 1.628730 0.298544 0.302532 1.683155 0.299964 2.058080 -0.000000 24 H 9.003311 3.857490 14.887062 0.143245 0.990480 0.71633765E+01 0.69426310E+02 1.733207 1.636714 -1.272775 2.297916 0.994902 3.585564 10.466250 0.450651 1.402359 -0.682742 0.024419 0.011377 0.033125 0.042697 0.007741 0.009521 0.001135 0.007869 0.011285 -0.011944 -0.002451 0.014396 1.774620 1.578717 0.197479 0.220015 1.834581 0.348209 1.910561 0.000000 25 H 7.413075 2.238663 15.366492 0.129280 0.994851 0.72017069E+01 0.69556344E+02 1.709952 1.619038 -1.082996 2.382548 0.996580 3.516406 10.087219 0.464617 1.364929 -0.690682 -0.005720 -0.007728 0.038868 0.040039 0.002804 -0.002730 -0.000889 0.002482 0.040022 -0.009762 -0.004044 0.013806 1.740786 1.476988 0.130623 -0.227270 1.537582 -0.218197 2.207788 0.000001 26 H 4.777136 8.966192 1.261358 0.145208 0.965826 0.67805975E+01 0.64652659E+02 1.686996 1.578202 -1.169251 2.344757 0.996696 3.502507 10.055242 0.466336 1.377490 -0.687582 0.022005 0.017151 0.028172 0.039649 0.006779 0.005878 0.007176 0.004916 0.002314 -0.008942 -0.004391 0.013332 1.736945 1.781963 0.220098 0.425978 1.477071 0.093909 1.951800 0.000000 27 H 3.437482 7.133059 1.904402 0.122602 1.128142 0.83171139E+01 0.82983567E+02 1.829214 1.716716 -1.291148 2.279245 0.994321 3.646238 10.510516 0.461988 1.328788 -0.697763 0.004734 -0.016777 0.038370 0.042144 -0.003079 0.001367 -0.007862 -0.005747 0.033228 -0.009999 -0.004922 0.014921 1.870712 1.592852 0.031148 0.138053 1.611134 -0.300656 2.408150 0.000000 28 H 1.729985 7.340770 17.339385 0.109014 1.062378 0.74544931E+01 0.72418144E+02 1.759234 1.622774 -1.238769 2.294310 0.995736 3.634325 10.360545 0.475935 1.324735 -0.697817 -0.035962 -0.013638 -0.027148 0.047078 0.002644 0.010077 0.003080 0.001607 -0.010429 -0.011055 -0.000479 0.011534 1.826546 1.898613 0.296081 0.495853 1.532339 0.179621 2.048687 0.000000 29 H 7.626712 7.520457 13.233790 0.141466 0.935260 0.68311997E+01 0.65378329E+02 1.662894 1.595101 -1.136892 2.359186 0.996378 3.535851 10.232136 0.458204 1.396725 -0.683924 0.018960 -0.002572 -0.035270 0.040126 -0.005273 -0.013740 0.002418 0.006009 0.034086 -0.013579 -0.006994 0.020573 1.684123 1.606286 -0.026829 -0.314991 1.417806 -0.014983 2.028278 0.000000 30 H 8.478051 6.181875 14.919405 0.118469 0.979784 0.69910399E+01 0.67504879E+02 1.726632 1.618669 -1.284911 2.272619 0.994302 3.776019 11.087390 0.451343 1.405419 -0.680752 0.032630 -0.017697 -0.003539 0.037289 -0.006286 0.002069 -0.001593 0.010892 -0.001531 -0.008110 -0.001128 0.009238 1.776273 1.996582 -0.461622 -0.206945 1.817719 0.117469 1.514518 0.000000 31 H 5.374680 7.118223 17.230943 0.098432 1.186716 0.89622643E+01 0.90930804E+02 1.869270 1.762189 -1.352801 2.234443 0.993222 3.822307 11.040940 0.464616 1.299327 -0.703040 -0.020980 -0.011644 0.038544 0.045403 0.003013 -0.007875 -0.006910 0.004150 0.015326 -0.008447 -0.005222 0.013668 1.890160 1.910358 -0.076256 -0.521708 1.495571 -0.086771 2.264552 0.000000 32 H 1.135654 6.564327 11.420707 0.111588 1.053994 0.76473261E+01 0.74853633E+02 1.757346 1.651810 -1.241803 2.294461 0.995921 3.649334 10.482054 0.467693 1.337956 -0.695284 0.021626 0.021303 -0.037066 0.047910 0.002491 -0.006390 -0.008861 -0.004716 0.008217 -0.008947 -0.004286 0.013232 1.789988 1.628730 0.298544 -0.302532 1.683155 -0.299964 2.058080 -0.000000 33 H 15.091188 4.385010 14.887062 0.143245 0.990480 0.71633774E+01 0.69426318E+02 1.733207 1.636714 -1.272775 2.297916 0.994902 3.585564 10.466249 0.450651 1.402358 -0.682742 -0.024419 -0.011377 0.033125 0.042697 0.007741 -0.009521 -0.001135 0.007869 0.011285 -0.011944 -0.002451 0.014396 1.774620 1.578718 0.197479 -0.220016 1.834580 -0.348209 1.910561 0.000000 34 H 0.618425 6.003837 15.366492 0.129280 0.994851 0.72017080E+01 0.69556352E+02 1.709952 1.619038 -1.082996 2.382548 0.996580 3.516406 10.087217 0.464617 1.364928 -0.690682 0.005720 0.007728 0.038868 0.040039 0.002804 0.002730 0.000889 0.002482 0.040022 -0.009762 -0.004044 0.013806 1.740786 1.476988 0.130623 0.227270 1.537581 0.218197 2.207788 0.000001 35 H 12.808636 7.518808 8.251142 0.145208 0.965825 0.67805935E+01 0.64652612E+02 1.686996 1.578202 -1.169251 2.344757 0.996696 3.502506 10.055239 0.466336 1.377491 -0.687582 0.022005 -0.017151 -0.028172 0.039649 -0.006779 -0.005878 0.007176 0.004916 0.002314 -0.008942 -0.004391 0.013332 1.736944 1.781964 -0.220098 -0.425977 1.477071 0.093908 1.951798 0.000000 36 H 11.468982 9.351941 7.608097 0.122602 1.128142 0.83171209E+01 0.82983652E+02 1.829214 1.716717 -1.291148 2.279245 0.994321 3.646238 10.510516 0.461988 1.328788 -0.697763 0.004734 0.016777 -0.038370 0.042144 0.003079 -0.001367 -0.007862 -0.005747 0.033228 -0.009999 -0.004922 0.014921 1.870712 1.592852 -0.031148 -0.138053 1.611134 -0.300655 2.408150 0.000000 37 H 9.761485 9.144229 11.198115 0.109014 1.062378 0.74544911E+01 0.72418122E+02 1.759234 1.622774 -1.238769 2.294309 0.995736 3.634325 10.360546 0.475935 1.324735 -0.697816 -0.035962 0.013638 0.027148 0.047078 -0.002644 -0.010077 0.003080 0.001607 -0.010429 -0.011054 -0.000479 0.011534 1.826546 1.898613 -0.296081 -0.495852 1.532339 0.179621 2.048687 0.000000 38 H 15.658212 8.964543 15.303710 0.141466 0.935260 0.68311986E+01 0.65378318E+02 1.662894 1.595101 -1.136892 2.359186 0.996378 3.535851 10.232137 0.458203 1.396725 -0.683924 0.018960 0.002572 0.035270 0.040126 0.005273 0.013740 0.002418 0.006009 0.034086 -0.013579 -0.006994 0.020573 1.684124 1.606287 0.026830 0.314991 1.417806 -0.014982 2.028278 0.000000 39 H 0.446551 10.303125 13.618095 0.118469 0.979784 0.69910462E+01 0.67504948E+02 1.726632 1.618670 -1.284911 2.272619 0.994302 3.776019 11.087387 0.451343 1.405418 -0.680752 0.032630 0.017697 0.003539 0.037289 0.006286 -0.002069 -0.001593 0.010892 -0.001531 -0.008110 -0.001128 0.009238 1.776273 1.996581 0.461621 0.206946 1.817720 0.117470 1.514518 0.000000 40 H 13.406180 9.366777 11.306558 0.098432 1.186715 0.89622562E+01 0.90930704E+02 1.869269 1.762188 -1.352801 2.234444 0.993222 3.822307 11.040940 0.464616 1.299327 -0.703040 -0.020980 0.011644 -0.038544 0.045403 -0.003013 0.007875 -0.006910 0.004150 0.015326 -0.008447 -0.005222 0.013668 1.890159 1.910357 0.076256 0.521708 1.495571 -0.086772 2.264550 0.000000 41 H 9.167154 9.920673 17.116793 0.111588 1.053994 0.76473262E+01 0.74853634E+02 1.757346 1.651810 -1.241803 2.294461 0.995921 3.649334 10.482054 0.467693 1.337956 -0.695284 0.021626 -0.021303 0.037066 0.047910 -0.002491 0.006390 -0.008861 -0.004716 0.008217 -0.008947 -0.004286 0.013232 1.789988 1.628730 -0.298544 0.302532 1.683155 -0.299964 2.058080 -0.000000 42 H 7.059688 12.099990 13.650438 0.143245 0.990480 0.71633762E+01 0.69426308E+02 1.733207 1.636714 -1.272774 2.297916 0.994902 3.585563 10.466248 0.450651 1.402359 -0.682742 -0.024419 0.011377 -0.033125 0.042697 -0.007741 0.009521 -0.001135 0.007869 0.011285 -0.011944 -0.002452 0.014396 1.774620 1.578718 -0.197479 0.220016 1.834581 -0.348209 1.910562 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-1.809859 11.362150 3.159361 8.145162 0.000000 376 O 14.342653 5.209260 1.771227 -0.546253 34.325729 0.57395879E+03 0.14033463E+05 8.419782 7.498179 0.155263 2.104951 0.996485 27.540396 73.150706 0.681961 0.367335 -1.131798 -0.005701 0.011584 0.024676 0.027850 0.067028 0.006849 -0.005430 0.026788 0.144215 -0.092907 0.043628 0.049279 8.924580 7.131149 -1.744468 -0.187530 8.283235 -0.813659 11.359354 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000405 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 45440 The rms potential error without charges in kcal/mol is= 8.95563 The rms potential error with partial charges in kcal/mol is= 1.72108 The RRMSE value at monopole order= 0.19218 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.71196 The RRMSE value at monopole order with cloud penetration is= 0.19116 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.12107 The RRMSE value at dipole order= 0.12518 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.11671 The RRMSE value at dipole order with cloud penetration= 0.12469 ****************************************************** The electron densities and ab initio electrostatic potential were computed in VASP using the PBE functional and projector augmented wave method. See the main text of the journal article for a description of computational details. The atomic charges, dipoles, and quadrupoles were computed with the DDEC6 method as described in (a) T. A. Manz and N. Gabaldon Limas, RSC Adv. 6 (2016) 47771-47801 DOI: 10.1039/c6ra04656h (b) N. Gabaldon Limas and T. A. Manz, RSC Adv. 8 (2018) 2678-2707 DOI: 10.1039/c7ra11829e. For each atom in the material, the electron cloud parameters were fit to the spherically averaged atom-in-material electron density using radial positions for which this density was between 10^-4 and 10^-2 electrons per cubic bohr. The polarizabilities, dispersion coefficients, and quantum Drude oscillator (QDO) parameters were fit using the MCLF method. The magnetic structure of the system was optimized in VASP from the default ferromagnetic initial guess using spin polarization. The atomic spin moments (ASMs) were computed on this optimized magnetic structure using the DDEC6 partition as inputs to the method of T. A. Manz and D. S. Sholl, J. Chem. Theory Comput. 7 (2011) 4146-4164 DOI: 10.1021/ct200539n. The RMSE and RRMSE were computed using a uniform grid with Ewald summation.