372 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.783300 0.000000 0.000000 }, { 0.000000 25.559900 0.000000 }, { 0.000000 0.000000 25.559900 }] Zn 10.731580 24.424529 20.316287 1.030390 Zn 10.731580 1.135371 5.243613 1.030390 Zn 4.339930 18.023563 11.644579 1.030390 Zn 4.339930 7.536337 13.915321 1.030390 Zn 8.443370 13.915321 7.536337 1.030390 Zn 8.443370 11.644579 18.023563 1.030390 Zn 2.051720 20.316287 24.424529 1.030390 Zn 2.051720 5.243613 1.135371 1.030390 Zn 0.000000 22.361334 22.361334 1.048458 Zn 0.000000 3.198566 3.198566 1.048458 Zn 6.391650 15.978516 9.581384 1.048458 Zn 6.391650 9.581384 15.978516 1.048458 H 11.513918 19.716907 15.670775 0.118888 H 10.867083 21.309289 17.263156 0.116368 H 1.535274 20.767419 19.256829 0.124388 H 2.132254 19.106025 17.759019 0.115456 H 3.526912 16.153857 17.329612 0.115429 H 5.353646 14.737838 17.853590 0.117544 H 4.805242 12.805510 14.339104 0.116148 H 3.027085 14.234308 13.789566 0.118878 H 0.126555 14.610039 12.396551 0.111870 H 11.568886 14.106509 10.558795 0.108873 H 9.454529 17.465080 11.182456 0.117864 H 10.939948 18.121969 12.848962 0.115380 H 11.513918 5.842993 9.889125 0.118888 H 10.867083 4.250611 8.296744 0.116368 H 1.535274 4.792481 6.303071 0.124388 H 2.132254 6.453875 7.800881 0.115456 H 3.526912 9.406043 8.230288 0.115429 H 5.353646 10.822062 7.706310 0.117544 H 4.805242 12.754390 11.220796 0.116148 H 3.027085 11.325592 11.770334 0.118878 H 0.126555 10.949861 13.163348 0.111870 H 11.568886 11.453391 15.001105 0.108873 H 9.454529 8.094820 14.377444 0.117864 H 10.939948 7.437931 12.710938 0.115380 H 5.122268 22.669075 6.936957 0.118888 H 4.475433 21.076694 8.529339 0.116368 H 7.926924 19.083021 7.987469 0.124388 H 8.523904 20.580831 6.326075 0.115456 H 9.918562 21.010238 3.373907 0.115429 H 11.745296 20.486260 1.957888 0.117544 H 11.196892 24.000746 0.025560 0.116148 H 9.418735 24.550284 1.454358 0.118878 H 6.518205 0.383398 1.830089 0.111870 H 5.177237 2.221155 1.326559 0.108873 H 3.062879 1.597494 4.685130 0.117864 H 4.548298 25.490888 5.342019 0.115380 H 5.122268 2.890825 18.622943 0.118888 H 4.475433 4.483206 17.030561 0.116368 H 7.926924 6.476879 17.572431 0.124388 H 8.523904 4.979069 19.233825 0.115456 H 9.918562 4.549662 22.185993 0.115429 H 11.745296 5.073640 23.602012 0.117544 H 11.196892 1.559154 -0.025560 0.116148 H 9.418735 1.009616 24.105542 0.118878 H 6.518205 25.176501 23.729811 0.111870 H 5.177237 23.338745 24.233341 0.108873 H 3.062879 23.962406 20.874770 0.117864 H 4.548298 0.069012 20.217881 0.115380 H 7.661032 18.622943 2.890825 0.118888 H 8.307867 17.030561 4.483206 0.116368 H 4.856376 17.572431 6.476879 0.124388 H 4.259396 19.233825 4.979069 0.115456 H 2.864738 22.185993 4.549662 0.115429 H 1.038004 23.602012 5.073640 0.117544 H 1.586408 -0.025560 1.559154 0.116148 H 3.364565 24.105542 1.009616 0.118878 H 6.265095 23.729811 25.176501 0.111870 H 7.606064 24.233341 23.338745 0.108873 H 9.720421 20.874770 23.962406 0.117864 H 8.235002 20.217881 0.069012 0.115380 H 7.661032 6.936957 22.669075 0.118888 H 8.307867 8.529339 21.076694 0.116368 H 4.856376 7.987469 19.083021 0.124388 H 4.259396 6.326075 20.580831 0.115456 H 2.864738 3.373907 21.010238 0.115429 H 1.038004 1.957888 20.486260 0.117544 H 1.586408 0.025560 24.000746 0.116148 H 3.364565 1.454358 24.550284 0.118878 H 6.265095 1.830089 0.383398 0.111870 H 7.606064 1.326559 2.221155 0.108873 H 9.720421 4.685130 1.597494 0.117864 H 8.235002 5.342019 25.490888 0.115380 H 1.269382 15.670775 19.716907 0.118888 H 1.916217 17.263156 21.309289 0.116368 H 11.248026 19.256829 20.767419 0.124388 H 10.651046 17.759019 19.106025 0.115456 H 9.256388 17.329612 16.153857 0.115429 H 7.429654 17.853590 14.737838 0.117544 H 7.978058 14.339104 12.805510 0.116148 H 9.756215 13.789566 14.234308 0.118878 H 12.656745 12.396551 14.610039 0.111870 H 1.214414 10.558795 14.106509 0.108873 H 3.328771 11.182456 17.465080 0.117864 H 1.843352 12.848962 18.121969 0.115380 H 1.269382 9.889125 5.842993 0.118888 H 1.916217 8.296744 4.250611 0.116368 H 11.248026 6.303071 4.792481 0.124388 H 10.651046 7.800881 6.453875 0.115456 H 9.256388 8.230288 9.406043 0.115429 H 7.429654 7.706310 10.822062 0.117544 H 7.978058 11.220796 12.754390 0.116148 H 9.756215 11.770334 11.325592 0.118878 H 12.656745 13.163348 10.949861 0.111870 H 1.214414 15.001105 11.453391 0.108873 H 3.328771 14.377444 8.094820 0.117864 H 1.843352 12.710938 7.437931 0.115380 C 12.080219 22.324017 19.256829 0.606491 C 6.417217 12.585695 16.657387 0.635972 C 9.485209 15.249036 9.618190 0.636227 C 0.728648 18.035065 15.755122 0.352030 C 2.134811 16.240760 15.228588 0.362668 C 0.255666 16.690615 13.873914 0.363236 C 0.434632 19.172481 16.654831 0.032533 C 12.054652 19.885602 16.429904 -0.110299 C 11.709503 20.884994 17.329612 -0.115542 C 12.578767 21.265837 18.336672 -0.015593 C 0.958748 20.555272 18.528372 -0.080696 C 1.303897 19.550768 17.664447 -0.112239 C 3.246958 15.335940 15.489299 0.015776 C 3.834990 15.491855 16.718731 -0.104864 C 4.883221 14.638155 17.035673 -0.123914 C 5.215586 13.643875 16.128297 -0.032615 C 4.550855 13.498183 14.937206 -0.092140 C 3.515408 14.341660 14.594703 -0.104022 C 12.029085 16.406900 12.831070 0.027760 C 12.220835 15.210696 12.133285 -0.110022 C 11.415487 14.898866 11.054657 -0.125496 C 10.367256 15.729562 10.699374 -0.019755 C 10.188290 16.900206 11.404827 -0.080507 C 11.031988 17.275936 12.427223 -0.109240 C 12.080219 3.235883 6.303071 0.606491 C 6.417217 12.974205 8.902513 0.635972 C 9.485209 10.310864 15.941710 0.636227 C 0.728648 7.524835 9.804778 0.352030 C 2.134811 9.319140 10.331312 0.362668 C 0.255666 8.869285 11.685986 0.363236 C 0.434632 6.387419 8.905069 0.032533 C 12.054652 5.674298 9.129996 -0.110299 C 11.709503 4.674906 8.230288 -0.115542 C 12.578767 4.294063 7.223228 -0.015593 C 0.958748 5.004628 7.031528 -0.080696 C 1.303897 6.009132 7.895453 -0.112239 C 3.246958 10.223960 10.070601 0.015776 C 3.834990 10.068045 8.841169 -0.104864 C 4.883221 10.921745 8.524227 -0.123914 C 5.215586 11.916025 9.431603 -0.032615 C 4.550855 12.061717 10.622694 -0.092140 C 3.515408 11.218240 10.965197 -0.104022 C 12.029085 9.153000 12.728830 0.027760 C 12.220835 10.349204 13.426615 -0.110022 C 11.415487 10.661034 14.505243 -0.125496 C 10.367256 9.830338 14.860526 -0.019755 C 10.188290 8.659694 14.155073 -0.080507 C 11.031988 8.283964 13.132677 -0.109241 C 5.688569 19.083021 9.544067 0.606491 C 0.025567 21.682463 25.365645 0.635972 C 3.093559 3.161760 2.469086 0.636227 C 7.120298 22.584728 5.255115 0.352030 C 8.526461 23.111262 3.460810 0.362668 C 6.647316 24.465936 3.910665 0.363236 C 6.826282 21.685019 6.392531 0.032533 C 5.663002 21.909946 7.105652 -0.110299 C 5.317853 21.010238 8.105044 -0.115542 C 6.187117 20.003178 8.485887 -0.015593 C 7.350398 19.811478 7.775322 -0.080696 C 7.695547 20.675403 6.770818 -0.112239 C 9.638608 22.850551 2.555990 0.015776 C 10.226640 21.621119 2.711905 -0.104864 C 11.274871 21.304177 1.858205 -0.123914 C 11.607236 22.211553 0.863925 -0.032615 C 10.942505 23.402644 0.718233 -0.092140 C 9.907058 23.745147 1.561710 -0.104022 C 5.637435 25.508780 3.626950 0.027760 C 5.829185 0.646665 2.430746 -0.110022 C 5.023837 1.725293 2.118916 -0.125496 C 3.975606 2.080576 2.949612 -0.019755 C 3.796640 1.375123 4.120256 -0.080507 C 4.640338 0.352727 4.495986 -0.109241 C 5.688569 6.476879 16.015833 0.606491 C 0.025567 3.877437 0.194255 0.635972 C 3.093559 22.398140 23.090814 0.636227 C 7.120298 2.975172 20.304785 0.352030 C 8.526461 2.448638 22.099090 0.362668 C 6.647316 1.093964 21.649235 0.363236 C 6.826282 3.874881 19.167369 0.032533 C 5.663002 3.649954 18.454248 -0.110299 C 5.317853 4.549662 17.454856 -0.115542 C 6.187117 5.556722 17.074013 -0.015593 C 7.350398 5.748422 17.784578 -0.080696 C 7.695547 4.884497 18.789082 -0.112239 C 9.638608 2.709349 23.003910 0.015776 C 10.226640 3.938781 22.847995 -0.104864 C 11.274871 4.255723 23.701695 -0.123914 C 11.607236 3.348347 24.695975 -0.032615 C 10.942505 2.157256 24.841667 -0.092140 C 9.907058 1.814753 23.998190 -0.104022 C 5.637435 0.051120 21.932950 0.027760 C 5.829185 24.913235 23.129154 -0.110022 C 5.023837 23.834607 23.440984 -0.125496 C 3.975606 23.479324 22.610288 -0.019755 C 3.796640 24.184777 21.439644 -0.080507 C 4.640338 25.207173 21.063914 -0.109241 C 7.094732 16.015833 6.476879 0.606491 C -0.025567 0.194255 3.877437 0.635972 C 9.689741 23.090814 22.398140 0.636227 C 5.663002 20.304785 2.975172 0.352030 C 4.256839 22.099090 2.448638 0.362668 C 6.135984 21.649235 1.093964 0.363236 C 5.957018 19.167369 3.874881 0.032533 C 7.120298 18.454248 3.649954 -0.110299 C 7.465447 17.454856 4.549662 -0.115542 C 6.596183 17.074013 5.556722 -0.015593 C 5.432902 17.784578 5.748422 -0.080696 C 5.087753 18.789082 4.884497 -0.112239 C 3.144692 23.003910 2.709349 0.015776 C 2.556660 22.847995 3.938781 -0.104864 C 1.508429 23.701695 4.255723 -0.123914 C 1.176064 24.695975 3.348347 -0.032615 C 1.840795 24.841667 2.157256 -0.092140 C 2.876242 23.998190 1.814753 -0.104022 C 7.145865 21.932950 0.051120 0.027760 C 6.954115 23.129154 24.913235 -0.110022 C 7.759463 23.440984 23.834607 -0.125496 C 8.807694 22.610288 23.479324 -0.019755 C 8.986660 21.439644 24.184777 -0.080507 C 8.142962 21.063914 25.207173 -0.109240 C 7.094732 9.544067 19.083021 0.606491 C -0.025567 25.365645 21.682463 0.635972 C 9.689741 2.469086 3.161760 0.636227 C 5.663002 5.255115 22.584728 0.352030 C 4.256839 3.460810 23.111262 0.362668 C 6.135984 3.910665 24.465936 0.363236 C 5.957018 6.392531 21.685019 0.032533 C 7.120298 7.105652 21.909946 -0.110299 C 7.465447 8.105044 21.010238 -0.115542 C 6.596183 8.485887 20.003178 -0.015593 C 5.432902 7.775322 19.811478 -0.080696 C 5.087753 6.770818 20.675403 -0.112239 C 3.144692 2.555990 22.850551 0.015776 C 2.556660 2.711905 21.621119 -0.104864 C 1.508429 1.858205 21.304177 -0.123914 C 1.176064 0.863925 22.211553 -0.032615 C 1.840795 0.718233 23.402644 -0.092140 C 2.876242 1.561710 23.745147 -0.104022 C 7.145865 3.626950 25.508780 0.027760 C 6.954115 2.430746 0.646665 -0.110022 C 7.759463 2.118916 1.725293 -0.125496 C 8.807694 2.949612 2.080576 -0.019755 C 8.986660 4.120256 1.375123 -0.080507 C 8.142962 4.495986 0.352727 -0.109240 C 0.703082 19.256829 22.324017 0.606491 C 6.366083 16.657387 12.585695 0.635972 C 3.298091 9.618190 15.249036 0.636227 C 12.054652 15.755122 18.035065 0.352030 C 10.648489 15.228588 16.240760 0.362668 C 12.527634 13.873914 16.690615 0.363236 C 12.348668 16.654831 19.172481 0.032533 C 0.728648 16.429904 19.885602 -0.110299 C 1.073797 17.329612 20.884994 -0.115542 C 0.204533 18.336672 21.265837 -0.015593 C 11.824553 18.528372 20.555272 -0.080696 C 11.479403 17.664447 19.550768 -0.112239 C 9.536342 15.489299 15.335940 0.015776 C 8.948310 16.718731 15.491855 -0.104864 C 7.900079 17.035673 14.638155 -0.123914 C 7.567714 16.128297 13.643875 -0.032615 C 8.232445 14.937206 13.498183 -0.092140 C 9.267893 14.594703 14.341660 -0.104022 C 0.754215 12.831070 16.406900 0.027760 C 0.562465 12.133285 15.210696 -0.110022 C 1.367813 11.054657 14.898866 -0.125496 C 2.416044 10.699374 15.729562 -0.019755 C 2.595010 11.404827 16.900206 -0.080507 C 1.751312 12.427223 17.275936 -0.109240 C 0.703082 6.303071 3.235883 0.606491 C 6.366083 8.902513 12.974205 0.635972 C 3.298091 15.941710 10.310864 0.636227 C 12.054652 9.804778 7.524835 0.352030 C 10.648489 10.331312 9.319140 0.362668 C 12.527634 11.685986 8.869285 0.363236 C 12.348668 8.905069 6.387419 0.032533 C 0.728648 9.129996 5.674298 -0.110299 C 1.073797 8.230288 4.674906 -0.115542 C 0.204533 7.223228 4.294063 -0.015593 C 11.824553 7.031528 5.004628 -0.080696 C 11.479403 7.895453 6.009132 -0.112239 C 9.536342 10.070601 10.223960 0.015776 C 8.948310 8.841169 10.068045 -0.104864 C 7.900079 8.524227 10.921745 -0.123914 C 7.567714 9.431603 11.916025 -0.032615 C 8.232445 10.622694 12.061717 -0.092140 C 9.267893 10.965197 11.218240 -0.104022 C 0.754215 12.728830 9.153000 0.027760 C 0.562465 13.426615 10.349204 -0.110022 C 1.367813 14.505243 10.661034 -0.125496 C 2.416044 14.860526 9.830338 -0.019755 C 2.595010 14.155073 8.659694 -0.080507 C 1.751312 13.132677 8.283964 -0.109240 N 12.697652 17.736015 14.679051 -0.425021 N 1.764095 17.214593 16.120629 -0.414778 N 1.316680 15.877810 14.203636 -0.416388 N 12.697652 7.823885 10.880849 -0.425021 N 1.764095 8.345307 9.439271 -0.414778 N 1.316680 9.682090 11.356264 -0.416388 N 6.306002 23.660799 4.956065 -0.425021 N 8.155745 22.219221 4.434643 -0.414778 N 7.708330 24.136214 3.097860 -0.416388 N 6.306002 1.899101 20.603835 -0.425021 N 8.155745 3.340679 21.125257 -0.414778 N 7.708330 1.423686 22.462040 -0.416388 N 6.477298 20.603835 1.899101 -0.425021 N 4.627555 21.125257 3.340679 -0.414778 N 5.074970 22.462040 1.423686 -0.416388 N 6.477298 4.956065 23.660799 -0.425021 N 4.627555 4.434643 22.219221 -0.414778 N 5.074970 3.097860 24.136214 -0.416388 N 0.085648 14.679051 17.736015 -0.425021 N 11.019205 16.120629 17.214593 -0.414778 N 11.466620 14.203636 15.877810 -0.416388 N 0.085648 10.880849 7.823885 -0.425021 N 11.019205 9.439271 8.345307 -0.414778 N 11.466620 11.356264 9.682090 -0.416388 O 0.093318 22.433924 20.284337 -0.602902 O 11.115079 23.057586 19.024234 -0.547364 O 6.427443 11.693654 15.905926 -0.554672 O 7.089618 12.907749 17.574987 -0.538888 O 9.697411 14.362108 8.889733 -0.517513 O 8.507286 16.097625 9.518507 -0.629928 O 0.093318 3.125976 5.275563 -0.602902 O 11.115079 2.502314 6.535666 -0.547364 O 6.427443 13.866246 9.653974 -0.554672 O 7.089618 12.652150 7.984913 -0.538888 O 9.697411 11.197792 16.670167 -0.517513 O 8.507286 9.462275 16.041393 -0.629928 O 6.484968 18.055513 9.653974 -0.602902 O 4.723429 19.315616 10.277636 -0.547364 O 0.035793 22.433924 24.473604 -0.554672 O 0.697968 20.764863 0.127799 -0.538888 O 3.305761 3.890217 1.582158 -0.517513 O 2.115636 3.261443 3.317675 -0.629928 O 6.484968 7.504387 15.905926 -0.602902 O 4.723429 6.244284 15.282264 -0.547364 O 0.035793 3.125976 1.086296 -0.554672 O 0.697968 4.795037 25.432100 -0.538888 O 3.305761 21.669683 23.977742 -0.517513 O 2.115636 22.298457 22.242225 -0.629928 O 6.298332 15.905926 7.504387 -0.602902 O 8.059871 15.282264 6.244284 -0.547364 O -0.035793 1.086296 3.125976 -0.554672 O 12.085332 25.432100 4.795037 -0.538888 O 9.477539 23.977742 21.669683 -0.517513 O 10.667664 22.242225 22.298457 -0.629928 O 6.298332 9.653974 18.055513 -0.602902 O 8.059871 10.277636 19.315616 -0.547364 O -0.035793 24.473604 22.433924 -0.554672 O 12.085332 0.127799 20.764863 -0.538888 O 9.477539 1.582158 3.890217 -0.517513 O 10.667664 3.317675 3.261443 -0.629928 O 12.689982 20.284337 22.433924 -0.602902 O 1.668221 19.024234 23.057586 -0.547364 O 6.355857 15.905926 11.693654 -0.554672 O 5.693682 17.574987 12.907749 -0.538888 O 3.085889 8.889733 14.362108 -0.517513 O 4.276014 9.518507 16.097625 -0.629928 O 12.689982 5.275563 3.125976 -0.602902 O 1.668221 6.535666 2.502314 -0.547364 O 6.355857 9.653974 13.866246 -0.554672 O 5.693682 7.984913 12.652150 -0.538888 O 3.085889 16.670167 11.197792 -0.517513 O 4.276014 16.041393 9.462275 -0.629928 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 10.731580 24.424529 20.316287 1.030390 63.067072 0.12583731E+04 0.36294712E+05 13.198577 11.774202 0.311140 2.009542 0.998891 41.401822 107.920219 0.514029 0.413128 -1.133693 -0.080541 0.062779 -0.073284 0.125692 -0.079518 0.092276 -0.079336 0.018997 -0.011444 -0.090138 -0.077974 0.168112 15.420075 15.478278 0.242532 -3.062642 15.665922 4.789744 15.116025 0.000000 2 Zn 10.731580 1.135371 5.243613 1.030390 63.067073 0.12583733E+04 0.36294718E+05 13.198577 11.774203 0.311140 2.009542 0.998891 41.401822 107.920220 0.514029 0.413128 -1.133693 -0.080541 -0.062779 0.073284 0.125692 0.079518 -0.092276 -0.079336 0.018997 -0.011444 -0.090138 -0.077974 0.168112 15.420075 15.478275 -0.242531 3.062645 15.665924 4.789744 15.116026 0.000000 3 Zn 4.339930 18.023563 11.644579 1.030390 63.067075 0.12583732E+04 0.36294714E+05 13.198577 11.774203 0.311140 2.009542 0.998891 41.401822 107.920221 0.514029 0.413128 -1.133693 -0.080541 0.073284 0.062779 0.125692 -0.092276 -0.079518 0.079336 0.015220 -0.022773 -0.090138 -0.077974 0.168112 15.420076 15.478278 3.062643 0.242532 15.116026 -4.789745 15.665923 0.000000 4 Zn 4.339930 7.536337 13.915321 1.030390 63.067072 0.12583732E+04 0.36294717E+05 13.198577 11.774203 0.311140 2.009542 0.998891 41.401821 107.920218 0.514029 0.413128 -1.133693 -0.080541 -0.073284 -0.062779 0.125692 0.092276 0.079518 0.079336 0.015220 -0.022774 -0.090138 -0.077974 0.168112 15.420075 15.478275 -3.062645 -0.242531 15.116026 -4.789744 15.665924 0.000000 5 Zn 8.443370 13.915321 7.536337 1.030390 63.067075 0.12583733E+04 0.36294718E+05 13.198577 11.774203 0.311140 2.009542 0.998891 41.401822 107.920220 0.514029 0.413128 -1.133693 0.080541 -0.062779 -0.073284 0.125692 -0.079518 -0.092276 0.079336 0.018997 -0.011444 -0.090138 -0.077974 0.168112 15.420076 15.478276 0.242530 3.062645 15.665926 -4.789745 15.116026 0.000000 6 Zn 8.443370 11.644579 18.023563 1.030390 63.067077 0.12583731E+04 0.36294713E+05 13.198577 11.774203 0.311140 2.009542 0.998891 41.401822 107.920220 0.514029 0.413128 -1.133693 0.080541 0.062779 0.073284 0.125692 0.079518 0.092276 0.079336 0.018997 -0.011444 -0.090138 -0.077974 0.168112 15.420076 15.478279 -0.242532 -3.062643 15.665925 -4.789745 15.116026 0.000000 7 Zn 2.051720 20.316287 24.424529 1.030390 63.067076 0.12583731E+04 0.36294713E+05 13.198578 11.774203 0.311140 2.009542 0.998891 41.401821 107.920218 0.514029 0.413128 -1.133693 0.080541 -0.073284 0.062779 0.125692 -0.092276 0.079518 -0.079336 0.015220 -0.022774 -0.090138 -0.077974 0.168112 15.420076 15.478279 3.062643 -0.242532 15.116026 4.789745 15.665925 0.000000 8 Zn 2.051720 5.243613 1.135371 1.030390 63.067074 0.12583732E+04 0.36294716E+05 13.198577 11.774203 0.311140 2.009542 0.998891 41.401822 107.920219 0.514029 0.413128 -1.133693 0.080541 0.073284 -0.062779 0.125692 0.092276 -0.079518 -0.079336 0.015220 -0.022773 -0.090138 -0.077974 0.168112 15.420076 15.478276 -3.062645 0.242530 15.116026 4.789745 15.665926 0.000000 9 Zn 0.000000 22.361334 22.361334 1.048458 88.429518 0.16035734E+04 0.49561720E+05 17.851588 14.467972 0.101679 1.896105 0.999871 45.005599 124.870516 0.404847 0.489506 -1.077391 0.000000 -0.007744 -0.007744 0.010952 0.094560 -0.094560 0.077645 -0.011326 0.011326 -0.178488 0.081421 0.097067 22.796995 24.354321 0.574181 -0.574182 22.018331 4.492292 22.018333 0.000000 10 Zn 0.000000 3.198566 3.198566 1.048458 88.429525 0.16035734E+04 0.49561721E+05 17.851589 14.467972 0.101679 1.896105 0.999871 45.005599 124.870515 0.404847 0.489506 -1.077391 0.000000 0.007744 0.007744 0.010952 -0.094560 0.094560 0.077645 -0.011326 0.011326 -0.178488 0.081421 0.097067 22.796996 24.354321 -0.574181 0.574182 22.018332 4.492293 22.018335 0.000000 11 Zn 6.391650 15.978516 9.581384 1.048458 88.429521 0.16035734E+04 0.49561720E+05 17.851589 14.467972 0.101679 1.896105 0.999871 45.005599 124.870516 0.404847 0.489506 -1.077391 0.000000 0.007744 -0.007744 0.010952 0.094560 0.094560 -0.077645 -0.011326 0.011326 -0.178488 0.081421 0.097067 22.796995 24.354320 0.574182 0.574181 22.018335 -4.492292 22.018331 0.000000 12 Zn 6.391650 9.581384 15.978516 1.048458 88.429523 0.16035734E+04 0.49561721E+05 17.851589 14.467972 0.101679 1.896105 0.999871 45.005599 124.870515 0.404847 0.489506 -1.077391 -0.000000 -0.007744 0.007744 0.010952 -0.094560 -0.094560 -0.077645 -0.011326 0.011326 -0.178488 0.081421 0.097067 22.796995 24.354320 -0.574182 -0.574181 22.018334 -4.492292 22.018332 0.000000 13 H 11.513918 19.716907 15.670775 0.118888 1.260178 0.91790557E+01 0.91881613E+02 1.822032 1.692362 -1.120843 2.341109 0.997515 3.414901 9.193911 0.522945 1.170091 -0.735889 -0.025172 0.000171 -0.031014 0.039944 -0.008259 0.014016 -0.004285 0.021587 -0.000567 -0.013531 -0.009428 0.022959 1.912991 1.711830 0.108047 0.428764 1.736578 0.443995 2.290565 -0.000000 14 H 10.867083 21.309289 17.263156 0.116368 1.196356 0.88395059E+01 0.86979431E+02 1.713751 1.626166 -1.012438 2.396167 0.998044 3.255655 8.474194 0.554861 1.121846 -0.749434 -0.036972 0.012764 -0.002667 0.039204 -0.005452 0.009383 0.006573 0.022211 -0.002322 -0.017060 0.000376 0.016684 1.731717 1.952278 -0.388006 0.025318 1.731342 0.176941 1.511532 -0.000000 15 H 1.535274 20.767419 19.256829 0.124388 1.152694 0.83482416E+01 0.82150103E+02 1.771205 1.654857 -0.853015 2.478348 0.999017 3.337863 9.105420 0.505983 1.230147 -0.721929 0.025563 0.007779 0.035070 0.044089 -0.004930 0.013996 0.005251 0.016322 0.001438 -0.016577 -0.002125 0.018702 1.884957 1.702992 0.206129 0.400662 1.728988 0.535887 2.222892 -0.000000 16 H 2.132254 19.106025 17.759019 0.115456 1.261462 0.96398795E+01 0.97589328E+02 1.815910 1.730478 -1.136635 2.331510 0.997160 3.452161 9.317448 0.519378 1.164909 -0.737416 0.037819 -0.012812 0.007136 0.040563 -0.003215 0.012259 0.001547 0.034777 -0.005162 -0.017430 -0.006769 0.024199 1.841044 2.088328 -0.381465 -0.046072 1.853594 0.239613 1.581209 -0.000000 17 H 3.526912 16.153857 17.329612 0.115429 1.285470 0.94656536E+01 0.95719595E+02 1.856402 1.726372 -1.207215 2.294719 0.997015 3.528441 9.626037 0.512987 1.180727 -0.732400 -0.009132 0.022464 0.031223 0.039534 0.002154 0.005346 0.013586 -0.000714 0.050785 -0.014070 -0.009829 0.023899 1.936281 1.828977 -0.430969 -0.221645 2.084529 0.510732 1.895336 0.000000 18 H 5.353646 14.737838 17.853590 0.117544 1.191335 0.87584562E+01 0.85967806E+02 1.706754 1.617814 -1.009675 2.397719 0.998045 3.244580 8.429784 0.556849 1.120626 -0.749776 0.018701 0.008458 0.033141 0.038982 -0.005515 0.006866 0.011587 -0.002797 0.025860 -0.016586 0.000344 0.016241 1.729374 1.783013 -0.056127 0.410888 1.450895 0.086064 1.954212 0.000000 19 H 4.805242 12.805510 14.339104 0.116148 0.948055 0.68143808E+01 0.64290273E+02 1.595616 1.527496 -0.759841 2.517132 0.999697 3.364829 9.244636 0.505617 1.284001 -0.708100 0.011436 -0.029874 -0.025834 0.041117 -0.007821 0.003270 0.012341 -0.004454 0.017935 -0.016321 0.000668 0.015653 1.644654 1.543325 -0.265423 -0.135273 1.770710 0.306477 1.619927 -0.000000 20 H 3.027085 14.234308 13.789566 0.118878 1.001504 0.72638821E+01 0.70131766E+02 1.691753 1.605014 -1.082019 2.359892 0.997826 3.608124 10.264084 0.477024 1.329904 -0.696930 -0.016860 -0.011073 -0.034192 0.039699 0.002082 0.006046 0.012554 -0.010335 0.041159 -0.013457 -0.008455 0.021912 1.754008 1.777382 -0.060746 0.385578 1.443746 0.056486 2.040897 -0.000000 21 H 0.126555 14.610039 12.396551 0.111870 1.062132 0.76735448E+01 0.75549770E+02 1.791400 1.668223 -1.488103 2.166981 0.993091 3.893687 11.400492 0.457431 1.360014 -0.689008 0.031363 -0.028481 0.005063 0.042666 -0.010561 0.001035 -0.004057 -0.016206 -0.025527 -0.009954 -0.008240 0.018195 1.912874 2.152662 -0.357973 -0.009362 1.717171 0.001780 1.868788 -0.000000 22 H 11.568886 14.106509 10.558795 0.108873 1.046709 0.74043208E+01 0.72367284E+02 1.777867 1.638353 -1.515737 2.147518 0.991718 3.987256 11.692987 0.460986 1.359443 -0.687974 0.007458 -0.027656 -0.021014 0.035525 -0.002465 0.003691 0.001449 -0.007576 0.018585 -0.008668 0.001404 0.007263 1.888599 1.986306 -0.451721 -0.028388 2.111918 0.372272 1.567573 -0.000000 23 H 9.454529 17.465080 11.182456 0.117864 1.182546 0.85965211E+01 0.85272414E+02 1.803256 1.679783 -0.929197 2.438419 0.998258 3.410567 9.361475 0.501655 1.230878 -0.721339 -0.036393 0.025122 -0.009646 0.045261 -0.013958 0.005620 0.004286 -0.007670 -0.028201 -0.016658 -0.002518 0.019176 1.911334 2.274441 -0.467217 0.432149 1.773183 -0.213560 1.686376 -0.000000 24 H 10.939948 18.121969 12.848962 0.115380 1.322926 0.10179816E+02 0.10447648E+03 1.876578 1.780169 -1.170301 2.314186 0.996760 3.501998 9.519110 0.511227 1.167384 -0.736972 -0.007532 0.037124 0.013086 0.040077 -0.013070 0.001641 0.003783 -0.021480 -0.045590 -0.016682 -0.008021 0.024702 1.893129 1.605997 -0.037456 0.111577 2.227492 0.400718 1.845898 -0.000000 25 H 11.513918 5.842993 9.889125 0.118888 1.260178 0.91790577E+01 0.91881633E+02 1.822032 1.692361 -1.120843 2.341109 0.997515 3.414902 9.193912 0.522945 1.170090 -0.735889 -0.025172 -0.000171 0.031014 0.039944 0.008259 -0.014016 -0.004285 0.021587 -0.000567 -0.013531 -0.009428 0.022959 1.912990 1.711830 -0.108047 -0.428764 1.736578 0.443995 2.290564 -0.000000 26 H 10.867083 4.250611 8.296744 0.116368 1.196356 0.88395059E+01 0.86979431E+02 1.713751 1.626166 -1.012438 2.396167 0.998044 3.255655 8.474194 0.554861 1.121846 -0.749434 -0.036972 -0.012764 0.002667 0.039204 0.005452 -0.009383 0.006573 0.022211 -0.002322 -0.017060 0.000376 0.016683 1.731717 1.952278 0.388006 -0.025318 1.731342 0.176941 1.511532 -0.000000 27 H 1.535274 4.792481 6.303071 0.124388 1.152694 0.83482416E+01 0.82150103E+02 1.771205 1.654857 -0.853015 2.478348 0.999017 3.337863 9.105420 0.505983 1.230147 -0.721929 0.025563 -0.007779 -0.035070 0.044089 0.004930 -0.013996 0.005251 0.016322 0.001438 -0.016577 -0.002125 0.018702 1.884957 1.702992 -0.206129 -0.400662 1.728988 0.535887 2.222892 -0.000000 28 H 2.132254 6.453875 7.800881 0.115456 1.261462 0.96398812E+01 0.97589345E+02 1.815910 1.730478 -1.136635 2.331510 0.997160 3.452162 9.317449 0.519378 1.164908 -0.737416 0.037819 0.012812 -0.007136 0.040563 0.003215 -0.012259 0.001547 0.034777 -0.005162 -0.017430 -0.006769 0.024199 1.841044 2.088328 0.381465 0.046072 1.853594 0.239613 1.581209 -0.000000 29 H 3.526912 9.406043 8.230288 0.115429 1.285470 0.94656536E+01 0.95719595E+02 1.856402 1.726372 -1.207215 2.294719 0.997015 3.528441 9.626037 0.512987 1.180727 -0.732400 -0.009132 -0.022464 -0.031223 0.039534 -0.002154 -0.005346 0.013586 -0.000714 0.050785 -0.014070 -0.009829 0.023899 1.936281 1.828977 0.430969 0.221645 2.084529 0.510732 1.895336 0.000000 30 H 5.353646 10.822062 7.706310 0.117544 1.191335 0.87584553E+01 0.85967792E+02 1.706754 1.617813 -1.009675 2.397719 0.998045 3.244580 8.429783 0.556849 1.120626 -0.749776 0.018701 -0.008458 -0.033141 0.038982 0.005515 -0.006866 0.011587 -0.002797 0.025860 -0.016586 0.000344 0.016241 1.729373 1.783013 0.056127 -0.410888 1.450895 0.086064 1.954212 0.000000 31 H 4.805242 12.754390 11.220796 0.116148 0.948056 0.68143814E+01 0.64290278E+02 1.595616 1.527496 -0.759841 2.517132 0.999697 3.364829 9.244635 0.505617 1.284000 -0.708100 0.011436 0.029874 0.025834 0.041117 0.007821 -0.003270 0.012341 -0.004454 0.017935 -0.016321 0.000668 0.015653 1.644654 1.543325 0.265423 0.135273 1.770709 0.306476 1.619927 -0.000000 32 H 3.027085 11.325592 11.770334 0.118878 1.001504 0.72638821E+01 0.70131766E+02 1.691753 1.605014 -1.082019 2.359892 0.997826 3.608124 10.264084 0.477024 1.329904 -0.696930 -0.016860 0.011073 0.034192 0.039699 -0.002082 -0.006046 0.012554 -0.010335 0.041159 -0.013457 -0.008455 0.021912 1.754008 1.777382 0.060746 -0.385578 1.443746 0.056486 2.040897 -0.000000 33 H 0.126555 10.949861 13.163348 0.111870 1.062133 0.76735466E+01 0.75549792E+02 1.791400 1.668223 -1.488103 2.166981 0.993091 3.893687 11.400492 0.457431 1.360014 -0.689008 0.031363 0.028481 -0.005063 0.042666 0.010561 -0.001035 -0.004057 -0.016206 -0.025527 -0.009954 -0.008240 0.018195 1.912874 2.152661 0.357973 0.009361 1.717171 0.001779 1.868789 -0.000000 34 H 11.568886 11.453391 15.001105 0.108873 1.046709 0.74043207E+01 0.72367284E+02 1.777867 1.638353 -1.515737 2.147518 0.991718 3.987256 11.692987 0.460986 1.359443 -0.687974 0.007458 0.027656 0.021014 0.035525 0.002465 -0.003691 0.001449 -0.007576 0.018585 -0.008668 0.001404 0.007263 1.888599 1.986306 0.451721 0.028388 2.111918 0.372272 1.567573 -0.000000 35 H 9.454529 8.094820 14.377444 0.117864 1.182546 0.85965211E+01 0.85272414E+02 1.803257 1.679783 -0.929197 2.438419 0.998258 3.410567 9.361475 0.501655 1.230878 -0.721339 -0.036393 -0.025122 0.009646 0.045261 0.013958 -0.005620 0.004286 -0.007670 -0.028201 -0.016658 -0.002518 0.019176 1.911334 2.274441 0.467217 -0.432149 1.773183 -0.213560 1.686376 -0.000000 36 H 10.939948 7.437931 12.710938 0.115380 1.322926 0.10179818E+02 0.10447650E+03 1.876578 1.780169 -1.170301 2.314186 0.996760 3.501998 9.519110 0.511227 1.167384 -0.736972 -0.007532 -0.037124 -0.013086 0.040077 0.013070 -0.001641 0.003783 -0.021480 -0.045590 -0.016682 -0.008021 0.024702 1.893129 1.605997 0.037456 -0.111577 2.227492 0.400718 1.845898 -0.000000 37 H 5.122268 22.669075 6.936957 0.118888 1.260178 0.91790581E+01 0.91881641E+02 1.822032 1.692361 -1.120844 2.341109 0.997515 3.414902 9.193913 0.522945 1.170090 -0.735889 -0.025172 0.031014 0.000171 0.039944 -0.014016 -0.008259 0.004285 0.011077 -0.032097 -0.013531 -0.009428 0.022959 1.912991 1.711830 -0.428764 0.108047 2.290564 -0.443995 1.736578 -0.000000 38 H 4.475433 21.076694 8.529339 0.116368 1.196356 0.88395059E+01 0.86979431E+02 1.713751 1.626166 -1.012438 2.396167 0.998044 3.255655 8.474194 0.554861 1.121846 -0.749434 -0.036972 0.002667 0.012764 0.039204 -0.009383 -0.005452 -0.006573 0.012267 -0.032155 -0.017060 0.000376 0.016684 1.731717 1.952278 -0.025318 -0.388006 1.511532 -0.176941 1.731342 -0.000000 39 H 7.926924 19.083021 7.987469 0.124388 1.152694 0.83482416E+01 0.82150103E+02 1.771205 1.654857 -0.853015 2.478349 0.999017 3.337863 9.105420 0.505983 1.230147 -0.721929 0.025563 -0.035070 0.007779 0.044089 -0.013996 -0.004930 -0.005251 0.007442 -0.025202 -0.016577 -0.002125 0.018702 1.884957 1.702992 -0.400662 0.206129 2.222892 -0.535887 1.728988 -0.000000 40 H 8.523904 20.580831 6.326075 0.115456 1.261462 0.96398812E+01 0.97589345E+02 1.815910 1.730478 -1.136635 2.331510 0.997160 3.452162 9.317449 0.519378 1.164908 -0.737416 0.037819 -0.007136 -0.012812 0.040563 -0.012259 -0.003215 -0.001547 0.019970 -0.049584 -0.017430 -0.006769 0.024199 1.841044 2.088328 0.046072 -0.381465 1.581209 -0.239613 1.853594 -0.000000 41 H 9.918562 21.010238 3.373907 0.115429 1.285470 0.94656536E+01 0.95719595E+02 1.856402 1.726372 -1.207215 2.294719 0.997015 3.528441 9.626037 0.512987 1.180727 -0.732400 -0.009132 -0.031223 0.022464 0.039534 -0.005346 0.002154 -0.013586 -0.025750 -0.024321 -0.014070 -0.009829 0.023899 1.936281 1.828977 0.221645 -0.430969 1.895336 -0.510732 2.084529 0.000000 42 H 11.745296 20.486260 1.957888 0.117544 1.191335 0.87584553E+01 0.85967792E+02 1.706754 1.617813 -1.009675 2.397719 0.998045 3.244580 8.429783 0.556849 1.120626 -0.749776 0.018701 -0.033141 0.008458 0.038982 -0.006866 -0.005515 -0.011587 -0.014328 -0.008735 -0.016586 0.000344 0.016241 1.729373 1.783013 -0.410888 -0.056127 1.954212 -0.086064 1.450895 0.000000 43 H 11.196892 24.000746 0.025560 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0.566885 2.244679 0.998992 26.215058 66.494079 0.797163 0.344963 -1.149529 0.030791 0.012308 0.024356 0.041143 -0.020157 0.001780 0.016754 0.047929 0.023653 -0.040777 0.012391 0.028387 7.599313 8.992944 1.139291 3.197345 6.529730 0.304892 7.275267 -0.000000 359 O 9.477539 1.582158 3.890217 -0.517513 27.656239 0.40654138E+03 0.91253171E+04 7.135633 6.176740 0.519937 2.244201 0.998153 25.838856 65.908440 0.775386 0.351921 -1.143194 -0.009010 0.032789 -0.027689 0.043852 -0.044548 -0.023210 0.003689 -0.028689 0.085002 -0.064041 0.015627 0.048414 7.612869 7.383547 0.449116 1.923875 7.593031 -2.333203 7.862028 -0.000000 360 O 10.667664 3.317675 3.261443 -0.629928 43.559286 0.62246262E+03 0.15508404E+05 9.907199 7.707305 0.281261 2.116847 0.996985 29.042927 77.497565 0.686956 0.357868 -1.140885 -0.037905 0.043508 -0.015296 0.059697 0.051787 -0.045557 0.059015 -0.017005 -0.116931 -0.109662 0.034036 0.075626 13.187371 20.636284 5.728998 5.619547 9.754791 2.192067 9.171039 0.000000 361 O 12.689982 20.284337 22.433924 -0.602902 42.666460 0.61960397E+03 0.15430149E+05 9.806840 7.713869 0.230134 2.105674 0.996841 28.825825 77.075526 0.682949 0.360132 -1.138297 -0.036640 -0.029601 -0.019509 0.050983 -0.048625 -0.069960 -0.044846 0.014548 -0.094093 -0.113642 0.037464 0.076178 13.109292 8.587356 -3.511521 -1.267244 20.101485 7.374076 10.639036 0.000000 362 O 1.668221 19.024234 23.057586 -0.547364 28.311446 0.39541211E+03 0.87841351E+04 7.196744 5.964689 0.561782 2.234228 0.999072 26.397248 66.243529 0.817147 0.337409 -1.159238 -0.028909 -0.000811 -0.037384 0.047265 0.033452 0.017803 -0.015944 0.071679 0.108050 -0.071330 0.024193 0.047138 8.454591 7.755734 1.149575 3.937930 7.335219 3.174533 10.272819 -0.000000 363 O 6.355857 15.905926 11.693654 -0.554672 36.627431 0.55591245E+03 0.13537132E+05 8.841606 7.414852 0.065827 2.074944 0.995931 27.747199 74.499600 0.678197 0.370877 -1.124662 0.015646 -0.034522 0.025326 0.045584 0.059850 -0.061824 0.005724 -0.041475 -0.080198 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0.13537132E+05 8.841607 7.414852 0.065827 2.074944 0.995931 27.747199 74.499600 0.678197 0.370877 -1.124662 0.015646 0.034522 -0.025326 0.045584 -0.059850 0.061824 0.005724 -0.041475 -0.080198 -0.095579 0.008399 0.087179 10.021988 7.949906 -0.020597 -2.614151 7.302205 1.894489 14.813853 -0.000000 370 O 5.693682 7.984913 12.652150 -0.538888 26.963511 0.39500700E+03 0.87981467E+04 6.961883 6.027997 0.566885 2.244679 0.998992 26.215058 66.494081 0.797163 0.344963 -1.149529 0.030791 0.024356 -0.012308 0.041143 0.001780 0.020157 -0.016754 0.012138 -0.083720 -0.040777 0.012391 0.028387 7.599314 8.992944 3.197343 -1.139288 7.275266 -0.304889 6.529732 -0.000000 371 O 3.085889 16.670167 11.197792 -0.517513 27.656239 0.40654138E+03 0.91253171E+04 7.135633 6.176740 0.519937 2.244201 0.998153 25.838856 65.908440 0.775386 0.351921 -1.143194 -0.009011 -0.027689 -0.032789 0.043852 -0.023210 0.044548 -0.003689 -0.056846 0.000532 -0.064041 0.015627 0.048414 7.612869 7.383548 1.923875 -0.449116 7.862027 2.333203 7.593031 -0.000000 372 O 4.276014 16.041393 9.462275 -0.629928 43.559287 0.62246263E+03 0.15508404E+05 9.907199 7.707305 0.281261 2.116847 0.996985 29.042927 77.497565 0.686956 0.357868 -1.140885 -0.037905 -0.015296 -0.043508 0.059697 -0.045557 -0.051787 -0.059015 0.049963 0.083973 -0.109662 0.034036 0.075626 13.187372 20.636284 5.619548 -5.728999 9.171039 -2.192068 9.754792 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 The total net atomic charge of the unit cell is -0.000003 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= 831156 The rms potential error without charges in kcal/mol is= 2.87972 The rms potential error with partial charges in kcal/mol is= 0.63371 The RRMSE value at monopole order= 0.22006 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.62392 The RRMSE value at monopole order with cloud penetration is= 0.21666 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38497 The RRMSE value at dipole order= 0.13368 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36793 The RRMSE value at dipole order with cloud penetration= 0.12777 ****************************************************** 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.