380 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 19.411000 0.000000 0.000000 }, { 0.000000 30.317000 0.000000 }, { 0.000000 0.000000 24.161000 }] Zn 13.513938 27.054891 22.568790 1.022909 Zn 15.602562 11.896391 13.672710 1.022909 Zn 13.513938 27.054891 1.592210 1.022909 Zn 15.602562 11.896391 10.488290 1.022909 Zn 15.790848 28.576804 0.000000 0.979486 Zn 15.757850 25.457185 0.000000 0.991750 Zn 13.325652 13.418304 12.080500 0.979486 Zn 13.358650 10.298685 12.080500 0.991750 Zn 5.897062 3.262109 22.568790 1.022909 Zn 3.808438 18.420609 13.672710 1.022909 Zn 5.897062 3.262109 1.592210 1.022909 Zn 3.808438 18.420609 10.488290 1.022909 Zn 3.620151 1.740196 0.000000 0.979486 Zn 3.653150 4.859815 0.000000 0.991750 Zn 6.085349 16.898696 12.080500 0.979486 Zn 6.052350 20.018315 12.080500 0.991750 H 12.916079 30.126003 19.722624 0.121271 H 12.745263 1.667435 18.309206 0.118055 H 16.000487 3.310616 20.077791 0.118342 H 16.171304 1.455216 21.491209 0.115275 H 13.537231 3.771435 17.562631 0.100398 H 13.108248 7.121463 14.704385 0.122491 H 13.292653 5.293348 16.156461 0.115176 H 16.412001 7.091146 18.019274 0.117768 H 16.227596 8.916230 16.567198 0.122173 H 15.691852 4.947734 18.751352 0.102812 H 16.200421 14.967503 16.518876 0.121271 H 16.371237 16.825935 17.932294 0.118055 H 13.116013 18.469116 16.163709 0.118342 H 12.945196 16.613716 14.750291 0.115275 H 15.579269 18.929935 18.678869 0.100398 H 16.008252 22.279963 21.537115 0.122491 H 15.823847 20.451848 20.085039 0.115176 H 12.704499 22.249646 18.222226 0.117768 H 12.888904 24.074730 19.674302 0.122173 H 13.424648 20.106234 17.490148 0.102812 H 12.916079 30.126003 4.438376 0.121271 H 12.745263 1.667435 5.851794 0.118055 H 16.000487 3.310616 4.083209 0.118342 H 16.171304 1.455216 2.669790 0.115275 H 13.537231 3.771435 6.598369 0.100398 H 13.108248 7.121463 9.456615 0.122491 H 13.292653 5.293348 8.004539 0.115176 H 16.412001 7.091146 6.141726 0.117768 H 16.227596 8.916230 7.593802 0.122173 H 15.691852 4.947734 5.409648 0.102812 H 16.200421 14.967503 7.642124 0.121271 H 16.371237 16.825935 6.228706 0.118055 H 13.116013 18.469116 7.997291 0.118342 H 12.945196 16.613716 9.410710 0.115275 H 15.579269 18.929935 5.482131 0.100398 H 16.008252 22.279963 2.623885 0.122491 H 15.823847 20.451848 4.075961 0.115176 H 12.704499 22.249646 5.938774 0.117768 H 12.888904 24.074730 4.486698 0.122173 H 13.424648 20.106234 6.670852 0.102812 H 0.566801 29.010337 0.000000 0.128427 H 2.931061 28.970925 0.000000 0.122785 H 2.867005 24.890257 0.000000 0.120343 H 0.502745 24.926637 0.000000 0.122507 H 4.957569 26.045335 0.000000 0.103336 H 9.047467 25.341980 0.000000 0.118866 H 6.716206 25.672436 0.000000 0.124729 H 7.288830 29.707628 0.000000 0.124784 H 9.631738 29.404458 0.000000 0.111388 H 5.015802 28.810245 0.000000 0.113688 H 9.138699 13.851837 12.080500 0.128427 H 6.774439 13.812425 12.080500 0.122785 H 6.838495 9.731757 12.080500 0.120343 H 9.202755 9.768137 12.080500 0.122507 H 4.747931 10.886835 12.080500 0.103336 H 0.658033 10.183480 12.080500 0.118866 H 2.989294 10.513936 12.080500 0.124729 H 2.416670 14.549128 12.080500 0.124784 H 0.073762 14.245958 12.080500 0.111388 H 4.689698 13.651745 12.080500 0.113688 H 6.494921 0.190997 19.722624 0.121272 H 6.665737 28.649565 18.309206 0.118055 H 3.410513 27.006384 20.077791 0.118342 H 3.239696 28.861784 21.491209 0.115275 H 5.873769 26.545565 17.562631 0.100398 H 6.302752 23.195537 14.704385 0.122491 H 6.118347 25.023652 16.156461 0.115176 H 2.999000 23.225854 18.019274 0.117768 H 3.183404 21.400770 16.567198 0.122173 H 3.719148 25.369266 18.751352 0.102812 H 3.210579 15.349497 16.518876 0.121272 H 3.039763 13.491065 17.932294 0.118055 H 6.294987 11.847884 16.163709 0.118342 H 6.465804 13.703284 14.750291 0.115275 H 3.831731 11.387065 18.678869 0.100398 H 3.402748 8.037037 21.537115 0.122491 H 3.587153 9.865152 20.085039 0.115176 H 6.706500 8.067354 18.222226 0.117768 H 6.522096 6.242270 19.674302 0.122173 H 5.986352 10.210766 17.490148 0.102812 H 6.494921 0.190997 4.438376 0.121272 H 6.665737 28.649565 5.851794 0.118055 H 3.410513 27.006384 4.083209 0.118342 H 3.239696 28.861784 2.669790 0.115275 H 5.873769 26.545565 6.598369 0.100398 H 6.302752 23.195537 9.456615 0.122491 H 6.118347 25.023652 8.004539 0.115176 H 2.999000 23.225854 6.141726 0.117768 H 3.183404 21.400770 7.593802 0.122173 H 3.719148 25.369266 5.409648 0.102812 H 3.210579 15.349497 7.642124 0.121272 H 3.039763 13.491065 6.228706 0.118055 H 6.294987 11.847884 7.997291 0.118342 H 6.465804 13.703284 9.410710 0.115275 H 3.831731 11.387065 5.482131 0.100398 H 3.402748 8.037037 2.623885 0.122491 H 3.587153 9.865152 4.075961 0.115176 H 6.706500 8.067354 5.938774 0.117768 H 6.522096 6.242270 4.486698 0.122173 H 5.986352 10.210766 6.670852 0.102812 H 18.844199 1.306663 0.000000 0.128427 H 16.479939 1.346075 0.000000 0.122785 H 16.543995 5.426743 0.000000 0.120343 H 18.908255 5.390363 0.000000 0.122507 H 14.453431 4.271665 0.000000 0.103336 H 10.363533 4.975020 0.000000 0.118866 H 12.694794 4.644564 0.000000 0.124729 H 12.122170 0.609372 0.000000 0.124784 H 9.779262 0.912542 0.000000 0.111388 H 14.395198 1.506755 0.000000 0.113688 H 10.272301 16.465163 12.080500 0.128427 H 12.636561 16.504575 12.080500 0.122785 H 12.572505 20.585243 12.080500 0.120343 H 10.208245 20.548863 12.080500 0.122507 H 14.663069 19.430165 12.080500 0.103336 H 18.752967 20.133520 12.080500 0.118866 H 16.421706 19.803064 12.080500 0.124729 H 16.994330 15.767872 12.080500 0.124784 H 19.337238 16.071042 12.080500 0.111388 H 14.721302 16.665255 12.080500 0.113688 C 14.655305 29.619709 21.599934 0.601979 C 14.558250 0.454755 20.730138 -0.032766 C 13.548878 0.515389 19.787859 -0.087445 C 13.432412 1.637118 18.966385 -0.156355 C 14.364140 2.667896 19.063029 0.139258 C 15.373512 2.607262 20.005308 -0.148395 C 15.470567 1.485533 20.850943 -0.087244 C 14.247674 3.819942 18.193233 -0.137967 C 14.538839 9.307319 14.617405 0.589071 C 14.655305 8.185590 15.511362 -0.026455 C 13.781810 7.124495 15.366396 -0.090180 C 13.898276 6.033083 16.236192 -0.151316 C 14.868826 6.033083 17.226793 0.137906 C 15.742321 7.094178 17.347598 -0.157043 C 15.625855 8.185590 16.477802 -0.083724 C 14.985292 4.881037 18.120750 -0.142633 C 14.461195 14.461209 14.641566 0.601979 C 14.558250 15.613255 15.511362 -0.032766 C 15.567622 15.673889 16.453641 -0.087445 C 15.684088 16.795618 17.275115 -0.156355 C 14.752360 17.826396 17.178471 0.139258 C 13.742988 17.765762 16.236192 -0.148395 C 13.645933 16.644033 15.390557 -0.087244 C 14.868826 18.978442 18.048267 -0.137967 C 14.577661 24.465819 21.624095 0.589071 C 14.461195 23.344090 20.730138 -0.026455 C 15.334690 22.282995 20.875104 -0.090180 C 15.218224 21.191583 20.005308 -0.151316 C 14.247674 21.191583 19.014707 0.137906 C 13.374179 22.252678 18.893902 -0.157043 C 13.490645 23.344090 19.763698 -0.083724 C 14.131208 20.039537 18.120750 -0.142633 C 14.655305 29.619709 2.561066 0.601979 C 14.558250 0.454755 3.430862 -0.032766 C 13.548878 0.515389 4.373141 -0.087445 C 13.432412 1.637118 5.194615 -0.156355 C 14.364140 2.667896 5.097971 0.139258 C 15.373512 2.607262 4.155692 -0.148395 C 15.470567 1.485533 3.310057 -0.087244 C 14.247674 3.819942 5.967767 -0.137967 C 14.538839 9.307319 9.543595 0.589071 C 14.655305 8.185590 8.649638 -0.026455 C 13.781810 7.124495 8.794604 -0.090180 C 13.898276 6.033083 7.924808 -0.151316 C 14.868826 6.033083 6.934207 0.137906 C 15.742321 7.094178 6.813402 -0.157043 C 15.625855 8.185590 7.683198 -0.083724 C 14.985292 4.881037 6.040250 -0.142633 C 14.461195 14.461209 9.519434 0.601979 C 14.558250 15.613255 8.649638 -0.032766 C 15.567622 15.673889 7.707359 -0.087445 C 15.684088 16.795618 6.885885 -0.156355 C 14.752360 17.826396 6.982529 0.139258 C 13.742988 17.765762 7.924808 -0.148395 C 13.645933 16.644033 8.770443 -0.087244 C 14.868826 18.978442 6.112733 -0.137967 C 14.577661 24.465819 2.536905 0.589071 C 14.461195 23.344090 3.430862 -0.026455 C 15.334690 22.282995 3.285896 -0.090180 C 15.218224 21.191583 4.155692 -0.151316 C 14.247674 21.191583 5.146293 0.137906 C 13.374179 22.252678 5.267098 -0.157043 C 13.490645 23.344090 4.397302 -0.083724 C 14.131208 20.039537 6.040250 -0.142633 C 18.304573 26.982130 0.000000 0.580331 C 0.310576 26.982130 0.000000 -0.039530 C 1.028783 28.194810 0.000000 -0.086431 C 2.445786 28.164493 0.000000 -0.144247 C 3.125171 26.921496 0.000000 0.142006 C 2.406964 25.708816 0.000000 -0.173494 C 0.989961 25.739133 0.000000 -0.095800 C 4.542174 26.891179 0.000000 -0.157258 C 10.967215 27.133715 0.000000 0.667801 C 9.589034 27.315617 0.000000 -0.031498 C 8.696128 26.224205 0.000000 -0.111767 C 7.298536 26.406107 0.000000 -0.147974 C 6.793850 27.740055 0.000000 0.126614 C 7.647934 28.831467 0.000000 -0.140654 C 9.045526 28.649565 0.000000 -0.113793 C 5.376847 27.921957 0.000000 -0.122220 C 10.811927 11.823630 12.080500 0.580331 C 9.394924 11.823630 12.080500 -0.039530 C 8.676717 13.036310 12.080500 -0.086431 C 7.259714 13.005993 12.080500 -0.144247 C 6.580329 11.762996 12.080500 0.142006 C 7.298536 10.550316 12.080500 -0.173494 C 8.715539 10.580633 12.080500 -0.095800 C 5.163326 11.732679 12.080500 -0.157258 C 18.149285 11.975215 12.080500 0.667801 C 0.116466 12.157117 12.080500 -0.031498 C 1.009372 11.065705 12.080500 -0.111767 C 2.406964 11.247607 12.080500 -0.147973 C 2.911650 12.581555 12.080500 0.126614 C 2.057566 13.672967 12.080500 -0.140654 C 0.659974 13.491065 12.080500 -0.113793 C 4.328653 12.763457 12.080500 -0.122220 C 4.755695 0.697291 21.599934 0.601979 C 4.852750 29.862245 20.730138 -0.032766 C 5.862122 29.801611 19.787859 -0.087445 C 5.978588 28.679882 18.966385 -0.156355 C 5.046860 27.649104 19.063029 0.139258 C 4.037488 27.709738 20.005308 -0.148395 C 3.940433 28.831467 20.850943 -0.087244 C 5.163326 26.497058 18.193233 -0.137967 C 4.872161 21.009681 14.617405 0.589071 C 4.755695 22.131410 15.511362 -0.026455 C 5.629190 23.192505 15.366396 -0.090180 C 5.512724 24.283917 16.236192 -0.151316 C 4.542174 24.283917 17.226793 0.137906 C 3.668679 23.222822 17.347598 -0.157043 C 3.785145 22.131410 16.477802 -0.083724 C 4.425708 25.435963 18.120750 -0.142633 C 4.949805 15.855791 14.641566 0.601979 C 4.852750 14.703745 15.511362 -0.032766 C 3.843378 14.643111 16.453641 -0.087445 C 3.726912 13.521382 17.275115 -0.156355 C 4.658640 12.490604 17.178471 0.139258 C 5.668012 12.551238 16.236192 -0.148395 C 5.765067 13.672967 15.390557 -0.087244 C 4.542174 11.338558 18.048267 -0.137967 C 4.833339 5.851181 21.624095 0.589071 C 4.949805 6.972910 20.730138 -0.026455 C 4.076310 8.034005 20.875104 -0.090180 C 4.192776 9.125417 20.005308 -0.151316 C 5.163326 9.125417 19.014707 0.137906 C 6.036821 8.064322 18.893902 -0.157043 C 5.920355 6.972910 19.763698 -0.083724 C 5.279792 10.277463 18.120750 -0.142633 C 4.755695 0.697291 2.561066 0.601979 C 4.852750 29.862245 3.430862 -0.032766 C 5.862122 29.801611 4.373141 -0.087445 C 5.978588 28.679882 5.194615 -0.156355 C 5.046860 27.649104 5.097971 0.139258 C 4.037488 27.709738 4.155692 -0.148395 C 3.940433 28.831467 3.310057 -0.087244 C 5.163326 26.497058 5.967767 -0.137967 C 4.872161 21.009681 9.543595 0.589071 C 4.755695 22.131410 8.649638 -0.026455 C 5.629190 23.192505 8.794604 -0.090180 C 5.512724 24.283917 7.924808 -0.151316 C 4.542174 24.283917 6.934207 0.137906 C 3.668679 23.222822 6.813402 -0.157043 C 3.785145 22.131410 7.683198 -0.083724 C 4.425708 25.435963 6.040250 -0.142633 C 4.949805 15.855791 9.519434 0.601979 C 4.852750 14.703745 8.649638 -0.032766 C 3.843378 14.643111 7.707359 -0.087445 C 3.726912 13.521382 6.885885 -0.156355 C 4.658640 12.490604 6.982529 0.139258 C 5.668012 12.551238 7.924808 -0.148395 C 5.765067 13.672967 8.770443 -0.087244 C 4.542174 11.338558 6.112733 -0.137967 C 4.833339 5.851181 2.536905 0.589071 C 4.949805 6.972910 3.430862 -0.026455 C 4.076310 8.034005 3.285896 -0.090180 C 4.192776 9.125417 4.155692 -0.151316 C 5.163326 9.125417 5.146293 0.137906 C 6.036821 8.064322 5.267098 -0.157043 C 5.920355 6.972910 4.397302 -0.083724 C 5.279792 10.277463 6.040250 -0.142633 C 1.106427 3.334870 0.000000 0.580331 C 19.100424 3.334870 0.000000 -0.039530 C 18.382217 2.122190 0.000000 -0.086431 C 16.965214 2.152507 0.000000 -0.144247 C 16.285829 3.395504 0.000000 0.142006 C 17.004036 4.608184 0.000000 -0.173494 C 18.421039 4.577867 0.000000 -0.095800 C 14.868826 3.425821 0.000000 -0.157258 C 8.443785 3.183285 0.000000 0.667801 C 9.821966 3.001383 0.000000 -0.031498 C 10.714872 4.092795 0.000000 -0.111767 C 12.112464 3.910893 0.000000 -0.147973 C 12.617150 2.576945 0.000000 0.126614 C 11.763066 1.485533 0.000000 -0.140654 C 10.365474 1.667435 0.000000 -0.113793 C 14.034153 2.395043 0.000000 -0.122220 C 8.599073 18.493370 12.080500 0.580331 C 10.016076 18.493370 12.080500 -0.039530 C 10.734283 17.280690 12.080500 -0.086431 C 12.151286 17.311007 12.080500 -0.144247 C 12.830671 18.554004 12.080500 0.142006 C 12.112464 19.766684 12.080500 -0.173494 C 10.695461 19.736367 12.080500 -0.095800 C 14.247674 18.584321 12.080500 -0.157258 C 1.261715 18.341785 12.080500 0.667801 C 19.294534 18.159883 12.080500 -0.031498 C 18.401628 19.251295 12.080500 -0.111767 C 17.004036 19.069393 12.080500 -0.147973 C 16.499350 17.735445 12.080500 0.126614 C 17.353434 16.644033 12.080500 -0.140654 C 18.751026 16.825935 12.080500 -0.113793 C 15.082347 17.553543 12.080500 -0.122220 O 13.859454 28.619248 21.479129 -0.568323 O 15.451156 29.650026 22.638857 -0.586858 O 13.723577 9.246685 13.578482 -0.572706 O 15.354101 10.338097 14.738210 -0.570687 O 11.704833 27.073081 23.122077 -0.601174 O 15.257046 13.460748 14.762371 -0.568323 O 13.665344 14.491526 13.602643 -0.586858 O 15.392923 24.405185 22.663018 -0.572706 O 13.762399 25.496597 21.503290 -0.570687 O 17.411667 11.914581 13.119423 -0.601174 O 13.859454 28.619248 2.681871 -0.568323 O 15.451156 29.650026 1.522143 -0.586858 O 13.723577 9.246685 10.582518 -0.572706 O 15.354101 10.338097 9.422790 -0.570687 O 11.704833 27.073081 1.038923 -0.601174 O 15.257046 13.460748 9.398629 -0.568323 O 13.665344 14.491526 10.558357 -0.586858 O 15.392923 24.405185 1.497982 -0.572706 O 13.762399 25.496597 2.657710 -0.570687 O 17.411667 11.914581 11.041577 -0.601174 O 14.597072 27.042764 0.000000 -1.056229 O 17.664010 28.164493 0.000000 -0.575530 O 17.605777 25.860401 0.000000 -0.569646 O 14.519428 11.884264 12.080500 -1.056229 O 11.452490 13.005993 12.080500 -0.575530 O 11.510723 10.701901 12.080500 -0.569646 O 5.551546 1.697752 21.479129 -0.568323 O 3.959844 0.666974 22.638857 -0.586858 O 5.687423 21.070315 13.578482 -0.572706 O 4.056899 19.978903 14.738210 -0.570687 O 7.706167 3.243919 23.122077 -0.601174 O 4.153954 16.856252 14.762371 -0.568323 O 5.745656 15.825474 13.602643 -0.586858 O 4.018077 5.911815 22.663018 -0.572706 O 5.648601 4.820403 21.503290 -0.570687 O 1.999333 18.402419 13.119423 -0.601174 O 5.551546 1.697752 2.681871 -0.568323 O 3.959844 0.666974 1.522143 -0.586858 O 5.687423 21.070315 10.582518 -0.572706 O 4.056899 19.978903 9.422790 -0.570687 O 7.706167 3.243919 1.038923 -0.601174 O 4.153954 16.856252 9.398629 -0.568323 O 5.745656 15.825474 10.558357 -0.586858 O 4.018077 5.911815 1.497982 -0.572706 O 5.648601 4.820403 2.657710 -0.570687 O 1.999333 18.402419 11.041577 -0.601174 O 4.813928 3.274236 0.000000 -1.056229 O 1.746990 2.152507 0.000000 -0.575530 O 1.805223 4.456599 0.000000 -0.569646 O 4.891572 18.432736 12.080500 -1.056229 O 7.958510 17.311007 12.080500 -0.575530 O 7.900277 19.615099 12.080500 -0.569646 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 Zn 13.513938 27.054891 22.568790 1.022909 86.921405 0.16210311E+04 0.50086958E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351655 121.841468 0.469115 0.422565 -1.121088 -0.040862 -0.001382 -0.025036 0.047942 0.002678 0.060575 -0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234691 -0.878379 -2.841620 25.308441 2.015772 17.613472 -0.000000 2 Zn 15.602562 11.896391 13.672710 1.022909 86.921407 0.16210312E+04 0.50086959E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841469 0.469115 0.422565 -1.121088 0.040862 -0.001382 0.025036 0.047942 -0.002678 0.060575 0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234690 0.878379 -2.841620 25.308441 -2.015772 17.613472 -0.000000 3 Zn 13.513938 27.054891 1.592210 1.022909 86.921407 0.16210312E+04 0.50086959E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841469 0.469115 0.422565 -1.121088 -0.040862 -0.001382 0.025036 0.047942 0.002678 -0.060575 0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234690 -0.878379 2.841620 25.308441 -2.015772 17.613472 -0.000000 4 Zn 15.602562 11.896391 10.488290 1.022909 86.921407 0.16210312E+04 0.50086959E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841469 0.469115 0.422565 -1.121088 0.040862 -0.001382 -0.025036 0.047942 -0.002678 -0.060575 -0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234690 0.878379 2.841620 25.308441 2.015772 17.613472 -0.000000 5 Zn 15.790848 28.576804 0.000000 0.979486 90.463424 0.17011032E+04 0.53181819E+05 16.809432 13.764805 0.012944 1.878053 0.998857 45.426298 125.400511 0.469065 0.417677 -1.124704 0.023291 0.047644 0.000000 0.053032 0.073668 0.000000 -0.000000 -0.045927 -0.144181 -0.053134 -0.048060 0.101194 21.663184 24.221215 -3.098286 -0.000000 22.222128 0.000000 18.546211 -0.000000 6 Zn 15.757850 25.457185 0.000000 0.991750 92.377382 0.16573275E+04 0.51484688E+05 17.029464 13.595759 -0.041207 1.866062 0.998552 45.122033 124.228343 0.471418 0.418244 -1.124147 0.021088 -0.050608 0.000000 0.054825 -0.066423 0.000000 0.000000 -0.041681 -0.166988 -0.055663 -0.041784 0.097447 22.643504 24.177757 4.187936 -0.000000 21.275097 0.000000 22.477658 -0.000001 7 Zn 13.325652 13.418304 12.080500 0.979486 90.463424 0.17011032E+04 0.53181819E+05 16.809432 13.764805 0.012944 1.878053 0.998857 45.426298 125.400511 0.469065 0.417677 -1.124704 -0.023291 0.047644 -0.000000 0.053032 -0.073668 0.000000 0.000000 -0.045927 -0.144181 -0.053134 -0.048060 0.101194 21.663185 24.221215 3.098286 0.000000 22.222127 -0.000000 18.546211 -0.000000 8 Zn 13.358650 10.298685 12.080500 0.991750 92.377381 0.16573275E+04 0.51484687E+05 17.029464 13.595759 -0.041207 1.866062 0.998552 45.122033 124.228342 0.471418 0.418244 -1.124147 -0.021088 -0.050608 0.000000 0.054825 0.066423 0.000000 -0.000000 -0.041681 -0.166988 -0.055663 -0.041784 0.097447 22.643504 24.177757 -4.187936 0.000000 21.275096 -0.000000 22.477658 -0.000001 9 Zn 5.897062 3.262109 22.568790 1.022909 86.921407 0.16210312E+04 0.50086959E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841469 0.469115 0.422565 -1.121088 0.040862 0.001382 -0.025036 0.047942 0.002678 -0.060575 0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234691 -0.878380 2.841620 25.308440 -2.015771 17.613472 -0.000000 10 Zn 3.808438 18.420609 13.672710 1.022909 86.921408 0.16210312E+04 0.50086960E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841470 0.469115 0.422565 -1.121088 -0.040862 0.001382 0.025036 0.047942 -0.002678 -0.060575 -0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234691 0.878380 2.841620 25.308441 2.015771 17.613472 -0.000000 11 Zn 5.897062 3.262109 1.592210 1.022909 86.921406 0.16210312E+04 0.50086958E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841468 0.469115 0.422565 -1.121088 0.040862 0.001382 0.025036 0.047942 0.002678 0.060575 -0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234690 -0.878380 -2.841620 25.308440 2.015771 17.613471 -0.000000 12 Zn 3.808438 18.420609 10.488290 1.022909 86.921408 0.16210312E+04 0.50086959E+05 16.471143 13.515328 -0.011928 1.882658 0.998120 44.351656 121.841470 0.469115 0.422565 -1.121088 -0.040862 0.001382 -0.025036 0.047942 -0.002678 0.060575 0.003933 0.034721 0.145443 -0.048564 -0.038863 0.087427 21.385534 21.234691 0.878380 -2.841620 25.308441 -2.015770 17.613472 -0.000000 13 Zn 3.620151 1.740196 0.000000 0.979486 90.463444 0.17011033E+04 0.53181822E+05 16.809434 13.764806 0.012944 1.878053 0.998857 45.426298 125.400511 0.469065 0.417677 -1.124704 -0.023291 -0.047644 -0.000000 0.053032 0.073668 0.000000 -0.000000 -0.045927 -0.144181 -0.053134 -0.048060 0.101194 21.663191 24.221241 -3.098300 -0.000000 22.222124 -0.000000 18.546206 -0.000000 14 Zn 3.653150 4.859815 0.000000 0.991750 92.377378 0.16573275E+04 0.51484686E+05 17.029464 13.595759 -0.041207 1.866062 0.998552 45.122033 124.228341 0.471418 0.418244 -1.124147 -0.021088 0.050608 -0.000000 0.054825 -0.066423 0.000000 0.000000 -0.041681 -0.166988 -0.055663 -0.041784 0.097447 22.643503 24.177755 4.187937 -0.000000 21.275095 -0.000000 22.477657 -0.000001 15 Zn 6.085349 16.898696 12.080500 0.979486 90.463444 0.17011033E+04 0.53181822E+05 16.809434 13.764806 0.012944 1.878053 0.998857 45.426298 125.400511 0.469065 0.417677 -1.124704 0.023291 -0.047644 0.000000 0.053032 -0.073668 0.000000 0.000000 -0.045927 -0.144181 -0.053134 -0.048060 0.101194 21.663191 24.221241 3.098301 0.000000 22.222124 0.000000 18.546206 -0.000000 16 Zn 6.052350 20.018315 12.080500 0.991750 92.377379 0.16573275E+04 0.51484687E+05 17.029464 13.595759 -0.041207 1.866062 0.998552 45.122033 124.228342 0.471418 0.418244 -1.124147 0.021088 0.050608 0.000000 0.054825 0.066423 0.000000 -0.000000 -0.041681 -0.166988 -0.055663 -0.041784 0.097447 22.643503 24.177755 -4.187937 -0.000000 21.275095 0.000000 22.477657 -0.000001 17 H 12.916079 30.126003 19.722624 0.121271 1.257544 0.92436642E+01 0.92270498E+02 1.799610 1.684027 -1.015167 2.397751 0.997951 3.296215 8.731434 0.533338 1.150496 -0.742368 -0.030807 -0.030003 -0.004437 0.043231 0.012347 0.011670 0.000025 0.009860 -0.016430 -0.016087 -0.003844 0.019932 1.871552 1.886452 0.501638 0.065661 2.175322 -0.086305 1.552883 0.000000 18 H 12.745263 1.667435 18.309206 0.118055 1.217685 0.88346068E+01 0.86712002E+02 1.721933 1.616632 -0.891330 2.452394 0.998822 3.208998 8.277436 0.562532 1.109345 -0.753332 -0.027277 -0.002779 -0.024521 0.036783 0.010705 0.013787 -0.006863 -0.000781 -0.011716 -0.021486 0.006604 0.014882 1.764095 1.864776 0.024906 0.451955 1.548035 -0.141149 1.879473 0.000001 19 H 16.000487 3.310616 20.077791 0.118342 1.170484 0.86728750E+01 0.85682052E+02 1.751764 1.660537 -0.864261 2.470452 0.999079 3.296305 8.846746 0.520013 1.192245 -0.731680 0.025292 0.026005 0.004198 0.036518 0.007978 0.010895 -0.006171 0.004667 -0.013685 -0.017224 0.004256 0.012968 1.801170 1.749555 0.375433 0.073242 2.044625 -0.229768 1.609329 -0.000000 20 H 16.171304 1.455216 21.491209 0.115275 1.254808 0.92879693E+01 0.94357444E+02 1.894431 1.759544 -1.246406 2.285297 0.995122 3.648107 10.285021 0.482325 1.250001 -0.715312 0.031568 0.000620 0.024382 0.039893 0.004881 0.007452 -0.003251 0.010010 -0.022942 -0.012610 0.000014 0.012596 2.000178 2.100153 -0.032765 0.613600 1.632934 -0.148825 2.267448 -0.000000 21 H 13.537231 3.771435 17.562631 0.100398 1.252607 0.96008326E+01 0.97159561E+02 1.814875 1.725177 -1.037329 2.372327 0.997126 3.516156 9.508964 0.520643 1.162491 -0.737312 -0.021932 0.001957 -0.021860 0.031027 0.004175 0.007901 -0.003668 0.000402 -0.002763 -0.010826 0.002944 0.007881 1.892304 1.802592 0.040966 0.358959 1.886780 -0.363035 1.987540 0.000000 22 H 13.108248 7.121463 14.704385 0.122491 1.226272 0.89014356E+01 0.87942108E+02 1.761628 1.646188 -1.016397 2.399616 0.998003 3.257798 8.560376 0.543049 1.141642 -0.744464 -0.031704 -0.003720 -0.029080 0.043181 0.010483 0.014764 0.002346 0.008485 -0.011088 -0.016037 -0.004971 0.021008 1.830339 1.844312 -0.048954 0.484807 1.609732 -0.240541 2.036974 -0.000000 23 H 13.292653 5.293348 16.156461 0.115176 1.226306 0.89177670E+01 0.88050354E+02 1.752984 1.639501 -0.952198 2.422268 0.998365 3.280794 8.588383 0.548823 1.130312 -0.747115 -0.024616 -0.027065 -0.004684 0.036884 0.009847 0.013829 -0.004455 0.000418 -0.007064 -0.019347 0.004060 0.015287 1.822749 1.677047 0.385898 0.041108 2.201192 -0.265816 1.590007 -0.000000 24 H 16.412001 7.091146 18.019274 0.117768 1.209624 0.87342160E+01 0.85548402E+02 1.720151 1.612088 -0.852811 2.469356 0.999104 3.200440 8.267691 0.560446 1.115796 -0.751658 0.027572 0.002457 0.024994 0.037295 0.010464 0.014083 -0.006613 -0.002733 -0.008711 -0.021491 0.007092 0.014400 1.767786 1.826355 0.013828 0.466860 1.562517 -0.186762 1.914486 0.000000 25 H 16.227596 8.916230 16.567198 0.122173 1.263083 0.92145305E+01 0.91896448E+02 1.806240 1.682074 -1.026354 2.395288 0.997953 3.281000 8.683901 0.533374 1.151459 -0.742299 0.029256 0.031304 0.006483 0.043335 0.012948 0.012563 0.001767 0.006746 -0.013144 -0.016158 -0.004513 0.020671 1.882954 1.821373 0.488967 0.058657 2.260466 -0.177862 1.567024 0.000000 26 H 15.691852 4.947734 18.751352 0.102812 1.226004 0.93927096E+01 0.94614657E+02 1.796941 1.713446 -1.008583 2.388640 0.997437 3.480924 9.418134 0.518749 1.172145 -0.735162 0.022100 -0.000962 0.022513 0.031562 0.004607 0.007848 -0.003989 -0.000434 -0.003599 -0.011318 0.003717 0.007602 1.876456 1.789641 0.031126 0.371639 1.857003 -0.366075 1.982725 0.000000 27 H 16.200421 14.967503 16.518876 0.121271 1.257544 0.92436642E+01 0.92270498E+02 1.799610 1.684027 -1.015167 2.397751 0.997951 3.296215 8.731434 0.533338 1.150496 -0.742368 0.030807 -0.030003 0.004437 0.043231 -0.012347 0.011670 -0.000025 0.009860 -0.016430 -0.016087 -0.003844 0.019932 1.871552 1.886452 -0.501638 0.065661 2.175322 0.086305 1.552883 0.000000 28 H 16.371237 16.825935 17.932294 0.118055 1.217685 0.88346068E+01 0.86712002E+02 1.721933 1.616632 -0.891330 2.452394 0.998822 3.208998 8.277436 0.562532 1.109345 -0.753332 0.027277 -0.002779 0.024521 0.036783 -0.010705 0.013787 0.006863 -0.000781 -0.011716 -0.021486 0.006604 0.014882 1.764095 1.864776 -0.024906 0.451955 1.548035 0.141149 1.879473 0.000001 29 H 13.116013 18.469116 16.163709 0.118342 1.170484 0.86728733E+01 0.85682029E+02 1.751763 1.660537 -0.864261 2.470452 0.999079 3.296305 8.846745 0.520013 1.192244 -0.731680 -0.025292 0.026005 -0.004198 0.036518 -0.007978 0.010895 0.006171 0.004667 -0.013685 -0.017224 0.004256 0.012968 1.801169 1.749555 -0.375433 0.073242 2.044625 0.229768 1.609328 -0.000000 30 H 12.945196 16.613716 14.750291 0.115275 1.254808 0.92879693E+01 0.94357444E+02 1.894431 1.759544 -1.246406 2.285297 0.995122 3.648107 10.285021 0.482325 1.250001 -0.715312 -0.031568 0.000620 -0.024382 0.039893 -0.004881 0.007452 0.003251 0.010010 -0.022942 -0.012610 0.000014 0.012596 2.000178 2.100153 0.032765 0.613600 1.632934 0.148825 2.267448 -0.000000 31 H 15.579269 18.929935 18.678869 0.100398 1.252607 0.96008330E+01 0.97159569E+02 1.814875 1.725177 -1.037329 2.372327 0.997126 3.516156 9.508965 0.520643 1.162492 -0.737312 0.021932 0.001957 0.021860 0.031027 -0.004175 0.007901 0.003668 0.000402 -0.002763 -0.010826 0.002944 0.007881 1.892304 1.802593 -0.040966 0.358959 1.886780 0.363035 1.987540 0.000000 32 H 16.008252 22.279963 21.537115 0.122491 1.226272 0.89014356E+01 0.87942108E+02 1.761628 1.646188 -1.016397 2.399616 0.998003 3.257798 8.560376 0.543049 1.141642 -0.744464 0.031704 -0.003720 0.029080 0.043181 -0.010483 0.014764 -0.002346 0.008485 -0.011088 -0.016037 -0.004971 0.021008 1.830339 1.844312 0.048954 0.484807 1.609732 0.240541 2.036974 -0.000000 33 H 15.823847 20.451848 20.085039 0.115176 1.226307 0.89177699E+01 0.88050394E+02 1.752984 1.639502 -0.952198 2.422268 0.998365 3.280794 8.588385 0.548823 1.130313 -0.747115 0.024616 -0.027065 0.004684 0.036884 -0.009847 0.013829 0.004455 0.000418 -0.007064 -0.019347 0.004060 0.015287 1.822749 1.677048 -0.385899 0.041108 2.201193 0.265816 1.590007 -0.000000 34 H 12.704499 22.249646 18.222226 0.117768 1.209623 0.87342149E+01 0.85548385E+02 1.720151 1.612088 -0.852811 2.469356 0.999104 3.200440 8.267690 0.560446 1.115796 -0.751658 -0.027572 0.002457 -0.024994 0.037295 -0.010464 0.014083 0.006613 -0.002733 -0.008711 -0.021491 0.007092 0.014400 1.767786 1.826355 -0.013828 0.466860 1.562516 0.186762 1.914486 0.000000 35 H 12.888904 24.074730 19.674302 0.122173 1.263083 0.92145305E+01 0.91896448E+02 1.806240 1.682074 -1.026354 2.395288 0.997953 3.281000 8.683901 0.533374 1.151459 -0.742299 -0.029256 0.031304 -0.006483 0.043335 -0.012948 0.012563 -0.001767 0.006746 -0.013144 -0.016158 -0.004513 0.020671 1.882954 1.821373 -0.488967 0.058657 2.260466 0.177862 1.567024 0.000000 36 H 13.424648 20.106234 17.490148 0.102812 1.226004 0.93927090E+01 0.94614643E+02 1.796940 1.713446 -1.008583 2.388640 0.997437 3.480924 9.418132 0.518749 1.172144 -0.735162 -0.022100 -0.000962 -0.022513 0.031562 -0.004607 0.007848 0.003989 -0.000434 -0.003599 -0.011318 0.003717 0.007602 1.876456 1.789640 -0.031126 0.371639 1.857002 0.366075 1.982725 0.000000 37 H 12.916079 30.126003 4.438376 0.121271 1.257544 0.92436651E+01 0.92270511E+02 1.799610 1.684027 -1.015167 2.397751 0.997951 3.296215 8.731435 0.533337 1.150497 -0.742368 -0.030807 -0.030003 0.004437 0.043231 0.012347 -0.011670 -0.000025 0.009860 -0.016430 -0.016087 -0.003844 0.019932 1.871553 1.886452 0.501638 -0.065661 2.175322 0.086305 1.552884 0.000000 38 H 12.745263 1.667435 5.851794 0.118055 1.217685 0.88346080E+01 0.86712019E+02 1.721933 1.616633 -0.891330 2.452394 0.998822 3.208998 8.277437 0.562532 1.109345 -0.753332 -0.027277 -0.002779 0.024521 0.036783 0.010705 -0.013787 0.006863 -0.000781 -0.011716 -0.021486 0.006604 0.014882 1.764095 1.864776 0.024906 -0.451955 1.548035 0.141149 1.879474 0.000001 39 H 16.000487 3.310616 4.083209 0.118342 1.170484 0.86728733E+01 0.85682029E+02 1.751763 1.660537 -0.864261 2.470452 0.999079 3.296305 8.846745 0.520013 1.192244 -0.731680 0.025292 0.026005 -0.004198 0.036518 0.007978 -0.010895 0.006171 0.004667 -0.013685 -0.017224 0.004256 0.012968 1.801169 1.749555 0.375433 -0.073242 2.044625 0.229768 1.609328 -0.000000 40 H 16.171304 1.455216 2.669790 0.115275 1.254809 0.92879747E+01 0.94357510E+02 1.894431 1.759544 -1.246406 2.285297 0.995122 3.648107 10.285021 0.482325 1.250001 -0.715312 0.031568 0.000620 -0.024382 0.039893 0.004881 -0.007452 0.003251 0.010010 -0.022942 -0.012610 0.000014 0.012596 2.000179 2.100153 -0.032765 -0.613600 1.632934 0.148825 2.267449 -0.000000 41 H 13.537231 3.771435 6.598369 0.100398 1.252607 0.96008330E+01 0.97159569E+02 1.814875 1.725177 -1.037329 2.372327 0.997126 3.516156 9.508965 0.520643 1.162492 -0.737312 -0.021932 0.001957 0.021860 0.031027 0.004175 -0.007901 0.003668 0.000402 -0.002763 -0.010826 0.002944 0.007881 1.892304 1.802593 0.040966 -0.358959 1.886780 0.363035 1.987540 0.000000 42 H 13.108248 7.121463 9.456615 0.122491 1.226272 0.89014347E+01 0.87942094E+02 1.761628 1.646188 -1.016397 2.399616 0.998003 3.257798 8.560375 0.543050 1.141642 -0.744465 -0.031704 -0.003720 0.029080 0.043181 0.010483 -0.014764 -0.002346 0.008485 -0.011088 -0.016037 -0.004971 0.021008 1.830339 1.844312 -0.048954 -0.484807 1.609732 0.240541 2.036973 -0.000000 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17.664010 28.164493 0.000000 -0.575530 38.588375 0.51270922E+03 0.12119469E+05 8.991065 6.846204 0.626959 2.248196 0.998791 27.386539 70.233950 0.755847 0.342815 -1.157947 0.018317 -0.015816 0.000000 0.024200 -0.077621 0.000000 0.000000 -0.055607 0.002725 -0.082904 0.000908 0.081996 12.173154 19.680880 -6.660050 -0.000000 11.389870 0.000000 5.448713 -0.000001 351 O 17.605777 25.860401 0.000000 -0.569646 39.585277 0.50393254E+03 0.11879383E+05 9.187741 6.805019 0.475412 2.200046 0.998304 27.372830 70.464035 0.753993 0.344602 -1.154624 0.017992 0.019351 0.000000 0.026423 0.077224 -0.000000 0.000000 -0.032912 0.039045 -0.085465 0.013015 0.072450 12.763033 21.046826 7.569793 0.000000 11.492296 0.000000 5.749976 -0.000001 352 O 14.519428 11.884264 12.080500 -1.056229 58.104188 0.12743095E+04 0.37696891E+05 11.244138 10.381877 0.069474 1.941346 0.998562 37.358942 106.031146 0.652781 0.317182 -1.184566 0.008745 -0.003239 0.000000 0.009325 -0.004478 -0.000000 -0.000000 -0.002997 -0.032711 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37.151640 0.49307888E+03 0.11557590E+05 8.795221 6.723570 0.539550 2.222578 0.998364 27.254208 69.903326 0.760047 0.343807 -1.155574 0.009940 0.026913 -0.006680 0.029458 0.039548 0.039598 -0.023614 -0.030516 -0.163396 -0.084883 0.015175 0.069709 11.861386 7.886962 4.820376 1.196276 19.202634 5.522980 8.494562 -0.000000 359 O 7.706167 3.243919 23.122077 -0.601174 37.089832 0.50064353E+03 0.11824428E+05 8.802749 6.814347 0.565089 2.221382 0.998394 27.823663 72.528841 0.745596 0.347817 -1.147866 -0.014788 0.008786 0.059408 0.061848 0.005320 0.090987 -0.005109 -0.085229 -0.063070 -0.118036 0.053444 0.064592 11.413249 18.454681 -1.279153 6.411929 5.800515 -0.789670 9.984551 0.000000 360 O 4.153954 16.856252 14.762371 -0.568323 35.806452 0.48833995E+03 0.11439698E+05 8.573810 6.726772 0.527321 2.219207 0.998409 27.266232 70.329973 0.752474 0.347474 -1.150419 0.020955 -0.024922 -0.006211 0.033148 -0.031016 0.042809 0.024067 -0.020127 -0.162859 -0.084584 0.024417 0.060167 10.731552 7.854250 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0.029458 -0.039548 0.039598 0.023614 -0.030516 -0.163396 -0.084883 0.015175 0.069709 11.861386 7.886963 -4.820376 1.196276 19.202635 -5.522980 8.494562 -0.000000 364 O 1.999333 18.402419 13.119423 -0.601174 37.089829 0.50064348E+03 0.11824427E+05 8.802749 6.814347 0.565089 2.221382 0.998394 27.823662 72.528837 0.745596 0.347817 -1.147866 0.014788 0.008786 -0.059408 0.061848 -0.005320 0.090987 0.005109 -0.085229 -0.063070 -0.118036 0.053444 0.064592 11.413248 18.454679 1.279153 6.411929 5.800515 0.789670 9.984551 0.000000 365 O 5.551546 1.697752 2.681871 -0.568323 35.806449 0.48833992E+03 0.11439697E+05 8.573810 6.726771 0.527321 2.219207 0.998409 27.266232 70.329971 0.752474 0.347474 -1.150419 -0.020955 -0.024922 -0.006211 0.033148 0.031016 -0.042809 0.024067 -0.020127 -0.162859 -0.084584 0.024417 0.060167 10.731551 7.854250 4.658231 -0.612126 17.264318 -3.020729 7.076084 -0.000000 366 O 3.959844 0.666974 1.522143 -0.586858 38.109283 0.54331995E+03 0.13075117E+05 8.952842 7.140111 0.476815 2.202933 0.997395 27.713226 72.514441 0.723320 0.351873 -1.146505 0.017149 0.006070 0.025821 0.031586 -0.032697 0.028987 0.019734 0.073240 0.145673 -0.080008 0.015361 0.064647 10.918420 8.925587 -1.385866 4.918682 9.300501 -3.753921 14.529171 -0.000000 367 O 5.687423 21.070315 10.582518 -0.572706 37.631112 0.50016266E+03 0.11761156E+05 8.830032 6.761242 0.501610 2.210037 0.998428 27.247894 69.914240 0.759966 0.342746 -1.156895 -0.021900 0.000863 -0.015311 0.026735 -0.036023 0.032030 0.018177 0.081761 0.148555 -0.085412 0.016383 0.069029 11.581983 8.485154 -2.046688 5.196032 9.519027 -5.854657 16.741768 -0.000001 368 O 4.056899 19.978903 9.422790 -0.570687 37.151640 0.49307888E+03 0.11557590E+05 8.795220 6.723570 0.539550 2.222578 0.998364 27.254209 69.903327 0.760047 0.343807 -1.155574 0.009940 0.026913 0.006680 0.029458 0.039548 -0.039598 0.023614 -0.030516 -0.163396 -0.084883 0.015175 0.069709 11.861386 7.886962 4.820375 -1.196276 19.202633 -5.522979 8.494561 -0.000000 369 O 7.706167 3.243919 1.038923 -0.601174 37.089830 0.50064349E+03 0.11824427E+05 8.802749 6.814347 0.565089 2.221382 0.998394 27.823662 72.528838 0.745596 0.347817 -1.147866 -0.014788 0.008786 -0.059408 0.061848 0.005320 -0.090987 0.005109 -0.085229 -0.063070 -0.118036 0.053444 0.064592 11.413249 18.454680 -1.279153 -6.411929 5.800515 0.789670 9.984551 0.000000 370 O 4.153954 16.856252 9.398629 -0.568323 35.806454 0.48833999E+03 0.11439699E+05 8.573811 6.726772 0.527321 2.219207 0.998409 27.266232 70.329975 0.752474 0.347474 -1.150419 0.020955 -0.024922 0.006211 0.033148 -0.031016 -0.042809 -0.024067 -0.020127 -0.162859 -0.084584 0.024417 0.060167 10.731553 7.854251 -4.658231 -0.612126 17.264321 3.020730 7.076086 -0.000000 371 O 5.745656 15.825474 10.558357 -0.586858 38.109284 0.54331995E+03 0.13075117E+05 8.952842 7.140111 0.476815 2.202933 0.997395 27.713226 72.514441 0.723320 0.351873 -1.146505 -0.017149 0.006070 -0.025821 0.031586 0.032697 0.028987 -0.019734 0.073240 0.145673 -0.080008 0.015361 0.064647 10.918420 8.925587 1.385866 4.918682 9.300501 3.753921 14.529171 -0.000000 372 O 4.018077 5.911815 1.497982 -0.572706 37.631114 0.50016268E+03 0.11761156E+05 8.830033 6.761242 0.501610 2.210037 0.998428 27.247894 69.914241 0.759966 0.342746 -1.156895 0.021900 0.000863 0.015311 0.026735 0.036023 0.032030 -0.018177 0.081761 0.148555 -0.085412 0.016383 0.069029 11.581984 8.485155 2.046689 5.196032 9.519027 5.854657 16.741769 -0.000001 373 O 5.648601 4.820403 2.657710 -0.570687 37.151642 0.49307890E+03 0.11557591E+05 8.795221 6.723570 0.539550 2.222578 0.998364 27.254208 69.903327 0.760047 0.343807 -1.155574 -0.009940 0.026913 -0.006680 0.029458 -0.039548 -0.039598 -0.023614 -0.030516 -0.163396 -0.084883 0.015175 0.069709 11.861387 7.886963 -4.820376 -1.196276 19.202635 5.522980 8.494562 -0.000000 374 O 1.999333 18.402419 11.041577 -0.601174 37.089831 0.50064351E+03 0.11824428E+05 8.802750 6.814347 0.565089 2.221382 0.998394 27.823662 72.528839 0.745596 0.347817 -1.147866 0.014788 0.008786 0.059408 0.061848 -0.005320 -0.090987 -0.005109 -0.085229 -0.063070 -0.118036 0.053444 0.064592 11.413249 18.454681 1.279153 -6.411929 5.800515 -0.789670 9.984551 0.000000 375 O 4.813928 3.274236 0.000000 -1.056229 58.104191 0.12743096E+04 0.37696897E+05 11.244139 10.381878 0.069474 1.941346 0.998562 37.358942 106.031147 0.652781 0.317182 -1.184566 0.008745 0.003239 0.000000 0.009325 0.004478 0.000000 -0.000000 -0.002997 -0.032711 -0.010904 0.000730 0.010174 13.353247 14.018660 0.168004 -0.000000 14.040641 -0.000000 12.000440 0.000000 376 O 1.746990 2.152507 0.000000 -0.575530 38.588380 0.51270913E+03 0.12119466E+05 8.991065 6.846204 0.626959 2.248196 0.998791 27.386539 70.233950 0.755847 0.342815 -1.157947 -0.018317 0.015816 0.000000 0.024200 -0.077621 -0.000000 0.000000 -0.055607 0.002725 -0.082904 0.000908 0.081996 12.173157 19.680886 -6.660052 -0.000000 11.389871 -0.000000 5.448713 -0.000001 377 O 1.805223 4.456599 0.000000 -0.569646 39.585278 0.50393255E+03 0.11879384E+05 9.187741 6.805019 0.475412 2.200046 0.998304 27.372830 70.464036 0.753993 0.344602 -1.154624 -0.017992 -0.019351 0.000000 0.026423 0.077224 -0.000000 0.000000 -0.032912 0.039045 -0.085465 0.013015 0.072450 12.763033 21.046826 7.569793 -0.000000 11.492297 -0.000000 5.749976 -0.000001 378 O 4.891572 18.432736 12.080500 -1.056229 58.104191 0.12743096E+04 0.37696897E+05 11.244139 10.381878 0.069474 1.941346 0.998562 37.358942 106.031147 0.652781 0.317182 -1.184566 -0.008745 0.003239 -0.000000 0.009325 -0.004478 -0.000000 0.000000 -0.002997 -0.032711 -0.010904 0.000730 0.010174 13.353247 14.018660 -0.168004 0.000000 14.040641 0.000000 12.000440 0.000000 379 O 7.958510 17.311007 12.080500 -0.575530 38.588382 0.51270915E+03 0.12119467E+05 8.991066 6.846204 0.626959 2.248196 0.998791 27.386539 70.233951 0.755847 0.342815 -1.157947 0.018317 0.015816 0.000000 0.024200 0.077621 -0.000000 -0.000000 -0.055607 0.002725 -0.082904 0.000908 0.081996 12.173157 19.680887 6.660053 0.000000 11.389871 0.000000 5.448713 -0.000001 380 O 7.900277 19.615099 12.080500 -0.569646 39.585276 0.50393254E+03 0.11879383E+05 9.187740 6.805019 0.475412 2.200046 0.998304 27.372830 70.464035 0.753993 0.344602 -1.154624 0.017992 -0.019351 0.000000 0.026423 -0.077224 -0.000000 -0.000000 -0.032912 0.039045 -0.085465 0.013015 0.072450 12.763033 21.046825 -7.569793 -0.000000 11.492297 0.000000 5.749976 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000003 The total net atomic charge of the unit cell is -0.000009 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= 1981080 The rms potential error without charges in kcal/mol is= 3.73747 The rms potential error with partial charges in kcal/mol is= 0.70373 The RRMSE value at monopole order= 0.18829 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.71103 The RRMSE value at monopole order with cloud penetration is= 0.19024 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27815 The RRMSE value at dipole order= 0.07442 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27506 The RRMSE value at dipole order with cloud penetration= 0.07359 ****************************************************** 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.