388 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.253000 0.000000 0.000000 }, { 0.000000 25.161000 0.000000 }, { 0.000000 0.000000 18.172000 }] Zn 6.979898 0.638335 16.834723 0.915708 Zn 4.273102 11.942165 16.834723 0.915708 Zn 6.979898 24.522665 10.423277 0.915708 Zn 4.273102 13.218835 10.423277 0.915708 Zn 4.273102 24.522665 1.337277 0.915708 Zn 6.979898 13.218835 1.337277 0.915708 Zn 4.273102 0.638335 7.748723 0.915708 Zn 6.979898 11.942165 7.748723 0.915708 Zn 0.000000 18.870750 12.899394 0.882829 Zn 0.000000 6.290250 14.358606 0.882829 Zn 0.000000 6.290250 5.272606 0.882829 Zn 0.000000 18.870750 3.813394 0.882829 H 5.740155 23.870241 14.406762 0.116365 H 3.320760 21.336528 12.485981 0.123459 H 3.092324 21.658589 16.463832 0.121382 H 8.276582 23.195926 17.901237 0.143431 H 9.824994 21.562977 0.310741 0.116051 H 0.818093 21.827168 17.970291 0.113432 H 1.582172 23.679017 16.863616 0.122416 H 10.719608 3.527572 15.798737 0.094170 H 8.265329 1.237921 13.632634 0.123220 H 7.980628 3.014288 12.195229 0.132126 H 9.118306 4.969298 12.564121 0.103449 H 1.839866 0.611412 15.727866 0.123331 H 1.142179 1.982687 15.428028 0.105846 H 0.400607 1.152374 13.350968 0.093097 H 1.964774 1.134761 13.432742 0.115672 H 5.512845 13.871259 14.406762 0.116365 H 7.932240 16.404972 12.485981 0.123459 H 8.160676 16.082911 16.463832 0.121382 H 2.976419 14.545574 17.901237 0.143431 H 1.428006 16.178523 0.310741 0.116051 H 10.434907 15.914332 17.970291 0.113432 H 9.670828 14.062483 16.863616 0.122416 H 0.533392 9.052928 15.798737 0.094170 H 2.987671 11.342579 13.632634 0.123220 H 3.272372 9.566212 12.195229 0.132126 H 2.134694 7.611203 12.564121 0.103449 H 9.413135 11.969088 15.727866 0.123331 H 10.110820 10.597813 15.428028 0.105846 H 10.852393 11.428126 13.350968 0.093097 H 9.288226 11.445739 13.432742 0.115672 H 5.740155 1.290759 12.851238 0.116365 H 3.320760 3.824472 14.772019 0.123459 H 3.092324 3.502411 10.794168 0.121382 H 8.276582 1.965074 9.356763 0.143431 H 9.824994 3.598023 8.775259 0.116051 H 0.818093 3.333833 9.287709 0.113432 H 1.582172 1.481983 10.394384 0.122416 H 10.719608 21.633428 11.459263 0.094170 H 8.265329 23.923079 13.625366 0.123220 H 7.980628 22.146712 15.062771 0.132126 H 9.118306 20.191703 14.693879 0.103449 H 1.839866 24.549588 11.530134 0.123331 H 1.142179 23.178313 11.829972 0.105845 H 0.400607 24.008626 13.907032 0.093097 H 1.964774 24.026239 13.825258 0.115672 H 5.512845 11.289741 12.851238 0.116365 H 7.932240 8.756028 14.772019 0.123459 H 8.160676 9.078089 10.794168 0.121382 H 2.976419 10.615426 9.356763 0.143431 H 1.428006 8.982477 8.775259 0.116051 H 10.434907 9.246667 9.287709 0.113432 H 9.670828 11.098517 10.394384 0.122416 H 0.533392 16.108072 11.459263 0.094170 H 2.987671 13.818421 13.625366 0.123220 H 3.272372 15.594788 15.062771 0.132126 H 2.134694 17.549798 14.693879 0.103449 H 9.413135 13.191912 11.530134 0.123331 H 10.110820 14.563187 11.829972 0.105846 H 10.852393 13.732874 13.907032 0.093097 H 9.288226 13.715261 13.825258 0.115672 H 5.512845 1.290759 3.765238 0.116365 H 7.932240 3.824472 5.686019 0.123459 H 8.160676 3.502411 1.708168 0.121382 H 2.976419 1.965074 0.270763 0.143431 H 1.428006 3.598023 17.861259 0.116051 H 10.434907 3.333833 0.201709 0.113432 H 9.670828 1.481983 1.308384 0.122416 H 0.533392 21.633428 2.373263 0.094171 H 2.987671 23.923079 4.539366 0.123220 H 3.272372 22.146712 5.976771 0.132126 H 2.134694 20.191703 5.607879 0.103449 H 9.413135 24.549588 2.444134 0.123331 H 10.110820 23.178313 2.743972 0.105846 H 10.852393 24.008626 4.821032 0.093097 H 9.288226 24.026239 4.739258 0.115672 H 5.740155 11.289741 3.765238 0.116365 H 3.320760 8.756028 5.686019 0.123459 H 3.092324 9.078089 1.708168 0.121382 H 8.276582 10.615426 0.270763 0.143431 H 9.824994 8.982477 17.861259 0.116051 H 0.818093 9.246667 0.201709 0.113432 H 1.582172 11.098517 1.308384 0.122416 H 10.719608 16.108072 2.373263 0.094171 H 8.265329 13.818421 4.539366 0.123220 H 7.980628 15.594788 5.976771 0.132126 H 9.118306 17.549798 5.607879 0.103449 H 1.839866 13.191912 2.444134 0.123331 H 1.142179 14.563187 2.743972 0.105846 H 0.400607 13.732874 4.821032 0.093097 H 1.964774 13.715261 4.739258 0.115672 H 5.512845 23.870241 5.320762 0.116365 H 7.932240 21.336528 3.399981 0.123459 H 8.160676 21.658589 7.377832 0.121382 H 2.976419 23.195926 8.815237 0.143431 H 1.428006 21.562977 9.396741 0.116051 H 10.434907 21.827168 8.884291 0.113432 H 9.670828 23.679017 7.777616 0.122416 H 0.533392 3.527572 6.712737 0.094171 H 2.987671 1.237921 4.546634 0.123220 H 3.272372 3.014288 3.109229 0.132126 H 2.134694 4.969298 3.478121 0.103449 H 9.413135 0.611412 6.641866 0.123331 H 10.110820 1.982687 6.342028 0.105845 H 10.852393 1.152374 4.264968 0.093097 H 9.288226 1.134761 4.346742 0.115672 H 5.740155 13.871259 5.320762 0.116365 H 3.320760 16.404972 3.399981 0.123459 H 3.092324 16.082911 7.377832 0.121382 H 8.276582 14.545574 8.815237 0.143431 H 9.824994 16.178523 9.396741 0.116051 H 0.818093 15.914332 8.884291 0.113432 H 1.582172 14.062483 7.777616 0.122416 H 10.719608 9.052928 6.712737 0.094171 H 8.265329 11.342579 4.546634 0.123220 H 7.980628 9.566212 3.109229 0.132126 H 9.118306 7.611203 3.478121 0.103449 H 1.839866 11.969088 6.641866 0.123331 H 1.142179 10.597813 6.342028 0.105846 H 0.400607 11.428126 4.264968 0.093097 H 1.964774 11.445739 4.346742 0.115672 C 4.910809 23.560760 16.885422 0.631998 C 4.475318 22.868833 15.640640 -0.039574 C 5.057098 23.238700 14.423116 -0.136325 C 4.620482 22.672577 13.254657 -0.019269 C 3.616714 21.716459 13.281915 -0.129674 C 3.051814 21.318915 14.481267 -0.015144 C 3.478302 21.907683 15.655178 -0.122286 C 1.943393 20.297379 14.470364 0.586576 C 5.219141 23.097798 11.951724 0.591963 C 9.630317 24.373461 16.941756 0.139783 C 9.172320 23.281473 17.666818 -0.164308 C 10.102943 22.322839 18.026624 -0.091985 C 0.214932 22.486386 17.710431 -0.082495 C 0.676305 23.570825 17.041702 -0.167227 C 10.984053 24.516878 16.627380 0.080756 C 9.836247 1.026820 15.747855 0.252573 C 9.556048 2.191523 14.884685 -0.003851 C 10.169336 3.409316 15.059136 0.022992 C 8.708697 2.040557 13.781645 -0.062270 C 8.545528 3.089771 12.929378 -0.102728 C 9.221833 4.267306 13.165614 0.123189 C 1.082539 1.024053 15.286286 -0.085453 C 1.156808 0.734701 13.790731 -0.197758 C 6.342191 14.180740 16.885422 0.631998 C 6.777682 14.872667 15.640640 -0.039574 C 6.195902 14.502800 14.423116 -0.136325 C 6.632518 15.068923 13.254657 -0.019269 C 7.636286 16.025041 13.281915 -0.129674 C 8.201186 16.422585 14.481267 -0.015144 C 7.774698 15.833817 15.655178 -0.122286 C 9.309607 17.444121 14.470364 0.586576 C 6.033859 14.643702 11.951724 0.591963 C 1.622683 13.368039 16.941756 0.139783 C 2.080680 14.460027 17.666818 -0.164308 C 1.150057 15.418661 18.026624 -0.091985 C 11.038068 15.255114 17.710431 -0.082495 C 10.576695 14.170675 17.041702 -0.167227 C 0.268947 13.224622 16.627380 0.080756 C 1.416753 11.553680 15.747855 0.252573 C 1.696952 10.388977 14.884685 -0.003851 C 1.083664 9.171184 15.059136 0.022992 C 2.544303 10.539943 13.781645 -0.062270 C 2.707472 9.490729 12.929378 -0.102728 C 2.031167 8.313194 13.165614 0.123190 C 10.170461 11.556447 15.286286 -0.085453 C 10.096192 11.845799 13.790731 -0.197758 C 4.910809 1.600240 10.372578 0.631998 C 4.475318 2.292167 11.617360 -0.039574 C 5.057098 1.922300 12.834884 -0.136325 C 4.620482 2.488423 14.003343 -0.019269 C 3.616714 3.444541 13.976085 -0.129674 C 3.051814 3.842085 12.776733 -0.015144 C 3.478302 3.253317 11.602822 -0.122286 C 1.943393 4.863621 12.787636 0.586576 C 5.219141 2.063202 15.306276 0.591963 C 9.630317 0.787539 10.316244 0.139783 C 9.172320 1.879527 9.591182 -0.164308 C 10.102943 2.838161 9.231376 -0.091985 C 0.214932 2.674614 9.547569 -0.082495 C 0.676305 1.590175 10.216298 -0.167227 C 10.984053 0.644122 10.630620 0.080756 C 9.836247 24.134180 11.510145 0.252573 C 9.556048 22.969477 12.373315 -0.003851 C 10.169336 21.751685 12.198864 0.022992 C 8.708697 23.120443 13.476355 -0.062270 C 8.545528 22.071229 14.328622 -0.102728 C 9.221833 20.893694 14.092386 0.123189 C 1.082539 24.136947 11.971714 -0.085453 C 1.156808 24.426299 13.467269 -0.197758 C 6.342191 10.980260 10.372578 0.631998 C 6.777682 10.288333 11.617360 -0.039574 C 6.195902 10.658200 12.834884 -0.136325 C 6.632518 10.092077 14.003343 -0.019269 C 7.636286 9.135959 13.976085 -0.129674 C 8.201186 8.738415 12.776733 -0.015144 C 7.774698 9.327183 11.602822 -0.122286 C 9.309607 7.716879 12.787636 0.586576 C 6.033859 10.517298 15.306276 0.591963 C 1.622683 11.792961 10.316244 0.139783 C 2.080680 10.700973 9.591182 -0.164308 C 1.150057 9.742339 9.231376 -0.091985 C 11.038068 9.905886 9.547569 -0.082495 C 10.576695 10.990325 10.216298 -0.167227 C 0.268947 11.936378 10.630620 0.080756 C 1.416753 13.607320 11.510145 0.252573 C 1.696952 14.772023 12.373315 -0.003851 C 1.083664 15.989816 12.198864 0.022992 C 2.544303 14.621057 13.476355 -0.062270 C 2.707472 15.670271 14.328622 -0.102728 C 2.031167 16.847806 14.092386 0.123189 C 10.170461 13.604553 11.971714 -0.085453 C 10.096192 13.315201 13.467269 -0.197758 C 6.342191 1.600240 1.286578 0.631998 C 6.777682 2.292167 2.531360 -0.039574 C 6.195902 1.922300 3.748884 -0.136325 C 6.632518 2.488423 4.917343 -0.019269 C 7.636286 3.444541 4.890085 -0.129674 C 8.201186 3.842085 3.690733 -0.015144 C 7.774698 3.253317 2.516822 -0.122286 C 9.309607 4.863621 3.701636 0.586576 C 6.033859 2.063202 6.220276 0.591963 C 1.622683 0.787539 1.230244 0.139783 C 2.080680 1.879527 0.505182 -0.164308 C 1.150057 2.838161 0.145376 -0.091985 C 11.038068 2.674614 0.461569 -0.082495 C 10.576695 1.590175 1.130298 -0.167227 C 0.268947 0.644122 1.544620 0.080756 C 1.416753 24.134180 2.424145 0.252573 C 1.696952 22.969477 3.287315 -0.003851 C 1.083664 21.751685 3.112864 0.022992 C 2.544303 23.120443 4.390355 -0.062270 C 2.707472 22.071229 5.242622 -0.102728 C 2.031167 20.893694 5.006386 0.123189 C 10.170461 24.136947 2.885714 -0.085453 C 10.096192 24.426299 4.381269 -0.197758 C 4.910809 10.980260 1.286578 0.631998 C 4.475318 10.288333 2.531360 -0.039574 C 5.057098 10.658200 3.748884 -0.136325 C 4.620482 10.092077 4.917343 -0.019269 C 3.616714 9.135959 4.890085 -0.129674 C 3.051814 8.738415 3.690733 -0.015144 C 3.478302 9.327183 2.516822 -0.122286 C 1.943393 7.716879 3.701636 0.586576 C 5.219141 10.517298 6.220276 0.591963 C 9.630317 11.792961 1.230244 0.139783 C 9.172320 10.700973 0.505182 -0.164308 C 10.102943 9.742339 0.145376 -0.091985 C 0.214932 9.905886 0.461569 -0.082495 C 0.676305 10.990325 1.130298 -0.167227 C 10.984053 11.936378 1.544620 0.080756 C 9.836247 13.607320 2.424145 0.252573 C 9.556048 14.772023 3.287315 -0.003851 C 10.169336 15.989816 3.112864 0.022992 C 8.708697 14.621057 4.390355 -0.062270 C 8.545528 15.670271 5.242622 -0.102728 C 9.221833 16.847806 5.006386 0.123190 C 1.082539 13.604553 2.885714 -0.085453 C 1.156808 13.315201 4.381269 -0.197758 C 6.342191 23.560760 7.799422 0.631998 C 6.777682 22.868833 6.554640 -0.039574 C 6.195902 23.238700 5.337116 -0.136325 C 6.632518 22.672577 4.168657 -0.019269 C 7.636286 21.716459 4.195915 -0.129674 C 8.201186 21.318915 5.395267 -0.015144 C 7.774698 21.907683 6.569178 -0.122286 C 9.309607 20.297379 5.384364 0.586576 C 6.033859 23.097798 2.865724 0.591963 C 1.622683 24.373461 7.855756 0.139783 C 2.080680 23.281473 8.580818 -0.164308 C 1.150057 22.322839 8.940624 -0.091985 C 11.038068 22.486386 8.624431 -0.082495 C 10.576695 23.570825 7.955702 -0.167227 C 0.268947 24.516878 7.541380 0.080756 C 1.416753 1.026820 6.661855 0.252573 C 1.696952 2.191523 5.798685 -0.003851 C 1.083664 3.409316 5.973136 0.022991 C 2.544303 2.040557 4.695645 -0.062270 C 2.707472 3.089771 3.843378 -0.102728 C 2.031167 4.267306 4.079614 0.123189 C 10.170461 1.024053 6.200286 -0.085453 C 10.096192 0.734701 4.704731 -0.197758 C 4.910809 14.180740 7.799422 0.631998 C 4.475318 14.872667 6.554640 -0.039574 C 5.057098 14.502800 5.337116 -0.136325 C 4.620482 15.068923 4.168657 -0.019269 C 3.616714 16.025041 4.195915 -0.129674 C 3.051814 16.422585 5.395267 -0.015144 C 3.478302 15.833817 6.569178 -0.122286 C 1.943393 17.444121 5.384364 0.586576 C 5.219141 14.643702 2.865724 0.591963 C 9.630317 13.368039 7.855756 0.139783 C 9.172320 14.460027 8.580818 -0.164308 C 10.102943 15.418661 8.940624 -0.091985 C 0.214932 15.255114 8.624431 -0.082495 C 0.676305 14.170675 7.955702 -0.167227 C 10.984053 13.224622 7.541380 0.080756 C 9.836247 11.553680 6.661855 0.252573 C 9.556048 10.388977 5.798685 -0.003851 C 10.169336 9.171184 5.973136 0.022991 C 8.708697 10.539943 4.695645 -0.062270 C 8.545528 9.490729 3.843378 -0.102728 C 9.221833 8.313194 4.079614 0.123189 C 1.082539 11.556447 6.200286 -0.085453 C 1.156808 11.845799 4.704731 -0.197758 N 8.932631 0.271990 16.372609 -0.402006 N 11.090957 0.524104 15.893231 -0.043437 N 10.010669 4.438149 14.206870 -0.213682 N 2.320369 12.308510 16.372609 -0.402006 N 0.162043 12.056396 15.893231 -0.043437 N 1.242331 8.142351 14.206870 -0.213682 N 8.932631 24.889010 10.885391 -0.402006 N 11.090957 24.636896 11.364769 -0.043437 N 10.010669 20.722851 13.051130 -0.213682 N 2.320369 12.852490 10.885391 -0.402006 N 0.162043 13.104604 11.364769 -0.043437 N 1.242331 17.018649 13.051130 -0.213682 N 2.320369 24.889010 1.799391 -0.402006 N 0.162043 24.636896 2.278769 -0.043437 N 1.242331 20.722851 3.965130 -0.213682 N 8.932631 12.852490 1.799391 -0.402006 N 11.090957 13.104604 2.278769 -0.043437 N 10.010669 17.018649 3.965130 -0.213682 N 2.320369 0.271990 7.286609 -0.402006 N 0.162043 0.524104 6.807231 -0.043437 N 1.242331 4.438149 5.120870 -0.213682 N 8.932631 12.308510 7.286609 -0.402006 N 11.090957 12.056396 6.807231 -0.043437 N 10.010669 8.142351 5.120870 -0.213682 O 6.063116 24.051652 16.959019 -0.578893 O 4.057832 23.619889 17.814557 -0.551853 O 1.542786 19.972550 13.320076 -0.599213 O 1.520280 19.833661 15.537060 -0.568299 O 4.730761 22.740512 10.888662 -0.571085 O 6.216157 23.846841 12.029137 -0.585583 O 5.189884 13.689848 16.959019 -0.578893 O 7.195168 14.121611 17.814557 -0.551853 O 9.710214 17.768950 13.320076 -0.599213 O 9.732720 17.907839 15.537060 -0.568299 O 6.522239 15.000988 10.888662 -0.571085 O 5.036843 13.894659 12.029137 -0.585583 O 6.063116 1.109348 10.298981 -0.578893 O 4.057832 1.541111 9.443443 -0.551853 O 1.542786 5.188450 13.937924 -0.599213 O 1.520280 5.327339 11.720940 -0.568299 O 4.730761 2.420488 16.369338 -0.571085 O 6.216157 1.314159 15.228863 -0.585583 O 5.189884 11.471152 10.298981 -0.578893 O 7.195168 11.039389 9.443443 -0.551853 O 9.710214 7.392050 13.937924 -0.599213 O 9.732720 7.253161 11.720940 -0.568299 O 6.522239 10.160012 16.369338 -0.571085 O 5.036843 11.266341 15.228863 -0.585583 O 5.189884 1.109348 1.212981 -0.578893 O 7.195168 1.541111 0.357443 -0.551853 O 9.710214 5.188450 4.851924 -0.599213 O 9.732720 5.327339 2.634940 -0.568299 O 6.522239 2.420488 7.283338 -0.571085 O 5.036843 1.314159 6.142863 -0.585583 O 6.063116 11.471152 1.212981 -0.578893 O 4.057832 11.039389 0.357443 -0.551853 O 1.542786 7.392050 4.851924 -0.599213 O 1.520280 7.253161 2.634940 -0.568299 O 4.730761 10.160012 7.283338 -0.571085 O 6.216157 11.266341 6.142863 -0.585583 O 5.189884 24.051652 7.873019 -0.578893 O 7.195168 23.619889 8.728557 -0.551853 O 9.710214 19.972550 4.234076 -0.599213 O 9.732720 19.833661 6.451060 -0.568299 O 6.522239 22.740512 1.802662 -0.571085 O 5.036843 23.846841 2.943137 -0.585583 O 6.063116 13.689848 7.873019 -0.578893 O 4.057832 14.121611 8.728557 -0.551853 O 1.542786 17.768950 4.234076 -0.599213 O 1.520280 17.907839 6.451060 -0.568299 O 4.730761 15.000988 1.802662 -0.571085 O 6.216157 13.894659 2.943137 -0.585583 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 6.979898 0.638335 16.834723 0.915708 90.719589 0.17858961E+04 0.56307842E+05 16.702223 13.996191 0.174105 1.925970 0.998193 45.717985 125.224376 0.472279 0.411334 -1.133185 -0.021331 -0.023984 0.019299 0.037453 0.001538 0.034878 -0.010222 -0.110816 -0.037182 -0.070571 0.007477 0.063095 19.580797 24.609700 -0.271833 2.837218 12.322755 0.673343 21.809936 -0.000003 2 Zn 4.273102 11.942165 16.834723 0.915708 90.719587 0.17858960E+04 0.56307840E+05 16.702222 13.996191 0.174105 1.925970 0.998193 45.717984 125.224373 0.472279 0.411334 -1.133185 0.021331 0.023984 0.019299 0.037453 0.001538 -0.034878 0.010222 -0.110816 -0.037182 -0.070571 0.007477 0.063095 19.580797 24.609700 -0.271834 -2.837219 12.322755 -0.673342 21.809936 -0.000003 3 Zn 6.979898 24.522665 10.423277 0.915708 90.719584 0.17858959E+04 0.56307837E+05 16.702222 13.996191 0.174105 1.925970 0.998193 45.717983 125.224371 0.472279 0.411334 -1.133185 -0.021331 0.023984 -0.019299 0.037453 -0.001538 -0.034878 -0.010222 -0.110816 -0.037181 -0.070571 0.007477 0.063095 19.580797 24.609700 0.271833 -2.837219 12.322754 0.673343 21.809936 -0.000003 4 Zn 4.273102 13.218835 10.423277 0.915708 90.719586 0.17858960E+04 0.56307839E+05 16.702222 13.996191 0.174105 1.925970 0.998193 45.717984 125.224372 0.472279 0.411334 -1.133185 0.021331 -0.023984 -0.019299 0.037453 -0.001538 0.034878 0.010222 -0.110816 -0.037182 -0.070571 0.007477 0.063095 19.580796 24.609699 0.271834 2.837219 12.322755 -0.673343 21.809936 -0.000003 5 Zn 4.273102 24.522665 1.337277 0.915708 90.719587 0.17858960E+04 0.56307840E+05 16.702222 13.996191 0.174105 1.925970 0.998193 45.717984 125.224373 0.472279 0.411334 -1.133185 0.021331 0.023984 -0.019299 0.037453 0.001538 0.034878 -0.010222 -0.110816 -0.037182 -0.070571 0.007477 0.063095 19.580797 24.609700 -0.271834 2.837219 12.322755 0.673342 21.809935 -0.000003 6 Zn 6.979898 13.218835 1.337277 0.915708 90.719587 0.17858960E+04 0.56307840E+05 16.702223 13.996191 0.174105 1.925970 0.998193 45.717984 125.224374 0.472279 0.411334 -1.133185 -0.021331 -0.023984 -0.019299 0.037453 0.001538 -0.034878 0.010222 -0.110816 -0.037181 -0.070571 0.007477 0.063095 19.580797 24.609701 -0.271833 -2.837219 12.322755 -0.673342 21.809936 -0.000003 7 Zn 4.273102 0.638335 7.748723 0.915708 90.719587 0.17858960E+04 0.56307840E+05 16.702223 13.996191 0.174105 1.925970 0.998193 45.717984 125.224374 0.472279 0.411334 -1.133185 0.021331 -0.023984 0.019299 0.037453 -0.001538 -0.034878 -0.010222 -0.110816 -0.037182 -0.070571 0.007477 0.063095 19.580797 24.609700 0.271834 -2.837219 12.322755 0.673342 21.809936 -0.000003 8 Zn 6.979898 11.942165 7.748723 0.915708 90.719587 0.17858960E+04 0.56307840E+05 16.702223 13.996191 0.174105 1.925970 0.998193 45.717984 125.224374 0.472279 0.411334 -1.133185 -0.021331 0.023984 0.019299 0.037453 -0.001538 0.034878 0.010222 -0.110816 -0.037182 -0.070571 0.007477 0.063095 19.580797 24.609700 0.271833 2.837219 12.322755 -0.673343 21.809936 -0.000003 9 Zn 0.000000 18.870750 12.899394 0.882829 91.765323 0.15841305E+04 0.48326155E+05 16.788537 13.089574 0.591474 2.050720 0.996945 45.115982 120.367281 0.495021 0.405594 -1.140596 0.000000 -0.000000 -0.093956 0.093956 0.113147 -0.000000 0.000000 0.042583 0.936890 -0.271281 -0.041016 0.312297 21.515892 18.780286 1.620986 -0.000000 36.313522 0.000001 9.453867 0.000001 10 Zn 0.000000 6.290250 14.358606 0.882829 91.765323 0.15841305E+04 0.48326156E+05 16.788537 13.089574 0.591473 2.050720 0.996945 45.115982 120.367282 0.495021 0.405594 -1.140596 0.000000 0.000000 0.093956 0.093956 -0.113147 -0.000000 0.000000 0.042583 0.936889 -0.271281 -0.041016 0.312296 21.515892 18.780286 -1.620986 -0.000000 36.313522 0.000000 9.453867 0.000001 11 Zn 0.000000 6.290250 5.272606 0.882829 91.765326 0.15841305E+04 0.48326158E+05 16.788537 13.089574 0.591473 2.050720 0.996945 45.115983 120.367285 0.495021 0.405594 -1.140596 0.000000 -0.000000 0.093956 0.093956 0.113147 0.000000 0.000000 0.042583 0.936890 -0.271281 -0.041016 0.312297 21.515892 18.780286 1.620986 -0.000000 36.313523 0.000000 9.453868 0.000001 12 Zn 0.000000 18.870750 3.813394 0.882829 91.765332 0.15841306E+04 0.48326162E+05 16.788538 13.089575 0.591473 2.050720 0.996945 45.115984 120.367289 0.495021 0.405594 -1.140596 -0.000000 -0.000000 -0.093956 0.093956 -0.113147 0.000000 -0.000000 0.042583 0.936889 -0.271281 -0.041015 0.312296 21.515893 18.780287 -1.620986 0.000000 36.313525 0.000001 9.453868 0.000001 13 H 5.740155 23.870241 14.406762 0.116365 0.963802 0.70343969E+01 0.68309372E+02 1.728403 1.639300 -1.489562 2.173883 0.992457 3.945321 11.774717 0.440282 1.432589 -0.674716 0.028250 0.025230 -0.002473 0.037958 0.008460 0.000111 -0.000331 0.007848 -0.018614 -0.006553 -0.005876 0.012429 1.769820 2.013147 0.420288 -0.030717 1.728137 0.037644 1.568176 -0.000000 14 H 3.320760 21.336528 12.485981 0.123459 1.221340 0.94787771E+01 0.96650140E+02 1.848375 1.770879 -1.368074 2.232013 0.995056 3.622690 10.185058 0.484171 1.240672 -0.717665 -0.009237 -0.018158 -0.031140 0.037212 -0.000456 0.004903 0.009314 -0.005612 0.015029 -0.009836 -0.003153 0.012989 1.860519 1.712708 0.222081 0.190671 1.760635 0.237653 2.108215 0.000001 15 H 3.092324 21.658589 16.463832 0.121382 1.221942 0.93924853E+01 0.95668065E+02 1.861938 1.773473 -1.291395 2.274267 0.994105 3.603355 10.165676 0.478872 1.255741 -0.714631 -0.015099 -0.011641 0.036142 0.040862 -0.000497 -0.004726 -0.005652 0.008238 0.041027 -0.012440 -0.003562 0.016002 1.877657 1.776426 0.145207 -0.310748 1.643918 -0.066309 2.212629 0.000001 16 H 8.276582 23.195926 17.901237 0.143431 1.009548 0.70857775E+01 0.68282344E+02 1.735433 1.611247 -1.176059 2.340346 0.996166 3.542595 10.210730 0.462612 1.373941 -0.688307 -0.036621 -0.008544 0.012553 0.039645 0.003849 -0.004320 -0.007573 -0.001757 -0.036488 -0.015207 0.002209 0.012998 1.799434 2.446566 0.061587 -0.235188 1.370577 -0.043281 1.581158 -0.000000 17 H 9.824994 21.562977 0.310741 0.116051 1.028089 0.72104036E+01 0.67705800E+02 1.575467 1.490489 -0.714706 2.542094 0.999881 3.079501 7.936737 0.564561 1.155392 -0.740866 -0.016148 -0.034812 0.015934 0.041552 -0.000991 -0.005132 -0.012637 0.002269 -0.043552 -0.021375 0.008762 0.012613 1.602625 1.366243 0.174158 -0.102595 1.855763 -0.332939 1.585869 0.000001 18 H 0.818093 21.827168 17.970291 0.113432 1.080917 0.78897331E+01 0.76851112E+02 1.719507 1.629209 -0.766458 2.518519 0.999602 3.349660 9.208702 0.498420 1.261603 -0.714571 0.027219 -0.031040 0.005308 0.041623 -0.003066 -0.000589 -0.013658 0.002724 -0.047952 -0.022514 0.008163 0.014352 1.749144 1.768859 -0.413933 0.112221 1.878232 -0.185210 1.600342 0.000001 19 H 1.582172 23.679017 16.863616 0.122416 0.909374 0.66004046E+01 0.62999329E+02 1.659003 1.586374 -1.281190 2.273898 0.994315 3.788581 11.161583 0.448816 1.429789 -0.675939 0.034534 -0.000610 -0.002926 0.034663 0.000891 -0.003672 -0.010148 0.001714 -0.025519 -0.014705 0.004176 0.010529 1.689366 2.238305 -0.013380 -0.167210 1.370854 -0.026064 1.458940 -0.000000 20 H 10.719608 3.527572 15.798737 0.094170 1.084221 0.79288370E+01 0.77710773E+02 1.735361 1.638590 -1.193599 2.308915 0.994841 3.630097 10.173522 0.492121 1.269879 -0.709886 0.025577 0.008479 0.034881 0.044076 0.006547 0.009819 0.005052 -0.008729 0.006910 -0.012687 -0.001850 0.014536 1.762797 1.648157 0.014220 0.451746 1.538958 -0.015673 2.101276 0.000000 21 H 8.265329 1.237921 13.632634 0.123220 0.856382 0.60490841E+01 0.56335163E+02 1.584646 1.512472 -1.081072 2.380986 0.996415 3.562335 10.273289 0.463767 1.418131 -0.679206 -0.024747 -0.031566 -0.007529 0.040811 0.007972 0.010077 -0.000035 -0.013741 -0.011669 -0.015939 0.002216 0.013724 1.617215 1.620471 0.310168 0.078713 1.867066 0.097263 1.364107 -0.000000 22 H 7.980628 3.014288 12.195229 0.132126 1.014286 0.72658207E+01 0.69546330E+02 1.664666 1.576017 -0.879503 2.478599 0.999072 3.294046 9.068286 0.499169 1.281943 -0.709517 -0.025463 -0.003004 -0.029652 0.039199 0.003859 0.015694 -0.008131 -0.013302 0.006674 -0.021592 0.005739 0.015853 1.694748 1.774341 0.103162 0.441482 1.393536 0.102838 1.916366 0.000000 23 H 9.118306 4.969298 12.564121 0.103449 1.163006 0.81954732E+01 0.80695719E+02 1.804686 1.653609 -1.039683 2.384616 0.997511 3.517634 9.763918 0.497172 1.251189 -0.715129 -0.008488 0.031937 -0.032919 0.046645 -0.002189 0.013612 -0.004073 -0.000460 0.017050 -0.013034 -0.003659 0.016692 1.891557 1.390486 -0.038588 0.084148 2.554701 -0.561701 1.729485 0.000001 24 H 1.839866 0.611412 15.727866 0.123331 0.877490 0.66219742E+01 0.62409701E+02 1.555959 1.537715 -0.773639 2.521818 0.998829 3.407745 9.546426 0.485340 1.339046 -0.696437 0.034913 -0.017029 0.009169 0.039912 -0.003273 0.000364 -0.007754 0.018409 -0.010839 -0.013713 0.001913 0.011800 1.560378 1.748178 -0.181608 0.237354 1.385445 -0.120870 1.547511 -0.000000 25 H 1.142179 1.982687 15.428028 0.105846 0.987067 0.77762110E+01 0.76749389E+02 1.709090 1.684396 -1.181877 2.309657 0.993451 3.831344 11.200295 0.453573 1.368206 -0.688566 0.008478 0.035322 -0.002784 0.036432 0.004763 -0.005664 0.001121 -0.015249 -0.030996 -0.013694 -0.000472 0.014166 1.703889 1.478612 0.051725 -0.018722 2.122968 0.118421 1.510086 -0.000000 26 H 0.400607 1.152374 13.350968 0.093097 0.983681 0.81033750E+01 0.80687249E+02 1.689746 1.707366 -1.181972 2.300494 0.994076 3.928148 11.478466 0.455983 1.349021 -0.692024 -0.020836 0.008065 -0.013988 0.026360 -0.003017 0.005400 -0.001632 -0.004517 -0.012189 -0.007891 0.000523 0.007368 1.672408 1.841272 -0.242932 0.246991 1.495019 -0.072571 1.680932 0.000000 27 H 1.964774 1.134761 13.432742 0.115672 0.898675 0.68263937E+01 0.65174701E+02 1.604259 1.577480 -0.966785 2.412456 0.995966 3.661769 10.506581 0.469300 1.366997 -0.689154 0.027025 0.005337 -0.011138 0.029713 0.000070 -0.005794 0.002419 0.006059 0.004714 -0.005761 -0.002177 0.007937 1.614818 1.935646 0.345564 -0.263768 1.450506 -0.096040 1.458302 -0.000000 28 H 5.512845 13.871259 14.406762 0.116365 0.963802 0.70343905E+01 0.68309300E+02 1.728403 1.639300 -1.489562 2.173883 0.992457 3.945320 11.774716 0.440282 1.432590 -0.674716 -0.028250 -0.025230 -0.002473 0.037958 0.008460 -0.000111 0.000331 0.007848 -0.018614 -0.006553 -0.005876 0.012429 1.769820 2.013147 0.420288 0.030717 1.728137 -0.037644 1.568175 -0.000000 29 H 7.932240 16.404972 12.485981 0.123459 1.221341 0.94787812E+01 0.96650198E+02 1.848376 1.770880 -1.368074 2.232013 0.995056 3.622691 10.185063 0.484171 1.240672 -0.717665 0.009237 0.018158 -0.031140 0.037212 -0.000456 -0.004903 -0.009314 -0.005612 0.015029 -0.009836 -0.003153 0.012989 1.860520 1.712709 0.222081 -0.190671 1.760636 -0.237653 2.108215 0.000001 30 H 8.160676 16.082911 16.463832 0.121382 1.221942 0.93924896E+01 0.95668117E+02 1.861938 1.773473 -1.291395 2.274267 0.994105 3.603356 10.165678 0.478872 1.255740 -0.714631 0.015099 0.011641 0.036142 0.040862 -0.000497 0.004726 0.005652 0.008238 0.041027 -0.012440 -0.003562 0.016002 1.877658 1.776426 0.145207 0.310748 1.643918 0.066309 2.212629 0.000001 31 H 2.976419 14.545574 17.901237 0.143431 1.009548 0.70857796E+01 0.68282370E+02 1.735434 1.611248 -1.176058 2.340346 0.996166 3.542594 10.210728 0.462612 1.373942 -0.688307 0.036621 0.008544 0.012553 0.039645 0.003849 0.004320 0.007573 -0.001757 -0.036488 -0.015207 0.002209 0.012998 1.799434 2.446567 0.061587 0.235188 1.370577 0.043281 1.581159 -0.000000 32 H 1.428006 16.178523 0.310741 0.116051 1.028089 0.72104014E+01 0.67705775E+02 1.575467 1.490489 -0.714706 2.542094 0.999881 3.079500 7.936735 0.564560 1.155392 -0.740866 0.016148 0.034812 0.015934 0.041552 -0.000991 0.005132 0.012637 0.002269 -0.043552 -0.021375 0.008762 0.012613 1.602625 1.366243 0.174158 0.102595 1.855763 0.332939 1.585869 0.000001 33 H 10.434907 15.914332 17.970291 0.113432 1.080917 0.78897330E+01 0.76851113E+02 1.719507 1.629210 -0.766458 2.518519 0.999602 3.349660 9.208703 0.498420 1.261603 -0.714571 -0.027219 0.031040 0.005308 0.041623 -0.003066 0.000589 0.013658 0.002724 -0.047952 -0.022514 0.008163 0.014352 1.749145 1.768859 -0.413933 -0.112221 1.878232 0.185210 1.600343 0.000001 34 H 9.670828 14.062483 16.863616 0.122416 0.909374 0.66004048E+01 0.62999333E+02 1.659004 1.586375 -1.281190 2.273898 0.994315 3.788581 11.161584 0.448816 1.429790 -0.675939 -0.034534 0.000610 -0.002926 0.034663 0.000891 0.003672 0.010148 0.001714 -0.025519 -0.014705 0.004176 0.010529 1.689366 2.238305 -0.013380 0.167210 1.370854 0.026064 1.458940 -0.000000 35 H 0.533392 9.052928 15.798737 0.094170 1.084221 0.79288387E+01 0.77710793E+02 1.735361 1.638590 -1.193599 2.308915 0.994841 3.630097 10.173521 0.492121 1.269878 -0.709886 -0.025577 -0.008479 0.034881 0.044076 0.006547 -0.009819 -0.005052 -0.008729 0.006910 -0.012687 -0.001850 0.014536 1.762797 1.648157 0.014220 -0.451746 1.538958 0.015673 2.101276 0.000000 36 H 2.987671 11.342579 13.632634 0.123220 0.856382 0.60490833E+01 0.56335155E+02 1.584646 1.512472 -1.081072 2.380986 0.996415 3.562335 10.273290 0.463767 1.418131 -0.679206 0.024747 0.031566 -0.007529 0.040811 0.007972 -0.010077 0.000035 -0.013741 -0.011669 -0.015939 0.002216 0.013724 1.617215 1.620471 0.310168 -0.078713 1.867066 -0.097263 1.364107 -0.000000 37 H 3.272372 9.566212 12.195229 0.132126 1.014286 0.72658207E+01 0.69546330E+02 1.664666 1.576017 -0.879503 2.478599 0.999072 3.294046 9.068286 0.499169 1.281943 -0.709517 0.025463 0.003004 -0.029652 0.039199 0.003859 -0.015694 0.008131 -0.013302 0.006674 -0.021592 0.005739 0.015853 1.694748 1.774341 0.103162 -0.441482 1.393536 -0.102838 1.916366 0.000000 38 H 2.134694 7.611203 12.564121 0.103449 1.163005 0.81954673E+01 0.80695651E+02 1.804686 1.653609 -1.039683 2.384616 0.997511 3.517634 9.763919 0.497172 1.251189 -0.715129 0.008488 -0.031937 -0.032919 0.046645 -0.002189 -0.013612 0.004073 -0.000460 0.017050 -0.013034 -0.003659 0.016692 1.891557 1.390486 -0.038588 -0.084148 2.554700 0.561701 1.729485 0.000001 39 H 9.413135 11.969088 15.727866 0.123331 0.877490 0.66219711E+01 0.62409663E+02 1.555958 1.537714 -0.773639 2.521818 0.998829 3.407745 9.546425 0.485340 1.339046 -0.696437 -0.034913 0.017029 0.009169 0.039912 -0.003273 -0.000364 0.007754 0.018409 -0.010839 -0.013713 0.001913 0.011800 1.560378 1.748177 -0.181608 -0.237354 1.385445 0.120870 1.547511 -0.000000 40 H 10.110820 10.597813 15.428028 0.105846 0.987067 0.77762117E+01 0.76749396E+02 1.709090 1.684396 -1.181877 2.309657 0.993451 3.831344 11.200295 0.453573 1.368206 -0.688566 -0.008478 -0.035322 -0.002784 0.036432 0.004763 0.005664 -0.001121 -0.015249 -0.030996 -0.013694 -0.000472 0.014166 1.703889 1.478612 0.051725 0.018722 2.122969 -0.118420 1.510086 -0.000000 41 H 10.852393 11.428126 13.350968 0.093097 0.983681 0.81033759E+01 0.80687258E+02 1.689746 1.707366 -1.181972 2.300494 0.994076 3.928148 11.478465 0.455983 1.349021 -0.692024 0.020836 -0.008065 -0.013988 0.026360 -0.003017 -0.005400 0.001632 -0.004517 -0.012189 -0.007891 0.000523 0.007368 1.672408 1.841272 -0.242932 -0.246991 1.495019 0.072571 1.680932 0.000000 42 H 9.288226 11.445739 13.432742 0.115672 0.898674 0.68263886E+01 0.65174645E+02 1.604259 1.577480 -0.966785 2.412456 0.995966 3.661768 10.506580 0.469300 1.366998 -0.689154 -0.027025 -0.005337 -0.011138 0.029713 0.000070 0.005794 -0.002419 0.006059 0.004714 -0.005761 -0.002177 0.007937 1.614818 1.935646 0.345564 0.263768 1.450506 0.096040 1.458302 -0.000001 43 H 5.740155 1.290759 12.851238 0.116365 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-0.062081 0.021091 0.040989 10.295935 9.560981 0.208380 3.303427 5.597863 2.757221 15.728962 -0.000000 379 O 9.710214 19.972550 4.234076 -0.599213 35.573099 0.53996430E+03 0.12994589E+05 8.540823 7.123422 0.358119 2.146753 0.998864 28.188065 74.135875 0.722213 0.352406 -1.144277 -0.014596 -0.002179 0.053260 0.055266 0.001096 -0.036146 0.029502 0.025035 0.010983 -0.046964 -0.002799 0.049763 9.670484 9.392141 -3.950698 -2.928206 11.341022 2.733999 8.278288 0.000000 380 O 9.732720 19.833661 6.451060 -0.568299 27.745914 0.45375571E+03 0.10438970E+05 7.072648 6.479044 0.860373 2.307070 0.999309 27.603233 70.620913 0.767431 0.346921 -1.150563 0.001405 0.004345 -0.009896 0.010899 0.070623 0.058518 -0.038035 -0.034334 0.033804 -0.116264 0.047619 0.068645 7.267519 5.838550 -1.493344 1.366278 8.296438 -1.282088 7.667568 0.000002 381 O 6.522239 22.740512 1.802662 -0.571085 28.041294 0.43006012E+03 0.97578620E+04 7.130010 6.289636 1.090941 2.390593 0.999441 27.183255 68.969890 0.782578 0.344948 -1.152701 -0.012862 -0.000805 0.005664 0.014077 0.064813 -0.055932 0.034615 -0.032996 0.057896 -0.109752 0.048185 0.061567 7.542380 6.622749 -0.792178 -1.660594 4.832579 0.760347 11.171811 0.000001 382 O 5.036843 23.846841 2.943137 -0.585583 39.241237 0.59095198E+03 0.14545954E+05 9.147892 7.514369 0.247303 2.129727 0.995797 27.921903 74.266075 0.694468 0.358314 -1.139542 0.043551 -0.022418 -0.007460 0.049547 -0.014379 0.014466 -0.008838 -0.000964 -0.127896 -0.046258 0.007234 0.039023 10.407051 14.080052 -4.272768 2.838380 8.003277 -1.848910 9.137824 -0.000001 383 O 6.063116 13.689848 7.873019 -0.578893 41.072749 0.59258999E+03 0.14601893E+05 9.456679 7.558763 0.190830 2.111908 0.995610 27.980748 74.554505 0.687500 0.361558 -1.136547 -0.017786 0.030948 0.012088 0.037686 -0.013569 0.030796 0.052200 0.013420 -0.239776 -0.107650 0.052418 0.055232 10.964142 16.973796 -5.016156 1.468791 8.271072 -1.167897 7.647557 -0.000001 384 O 4.057832 14.121611 8.728557 -0.551853 37.143123 0.51649705E+03 0.12283774E+05 8.810550 6.985092 0.474439 2.212713 0.997152 27.134810 70.780403 0.727000 0.354248 -1.143601 0.027819 0.011749 -0.011976 0.032486 0.032753 -0.038241 0.010135 -0.035476 0.021088 -0.062081 0.021091 0.040989 10.295935 9.560981 0.208380 -3.303427 5.597863 -2.757221 15.728962 -0.000000 385 O 1.542786 17.768950 4.234076 -0.599213 35.573095 0.53996424E+03 0.12994587E+05 8.540822 7.123421 0.358118 2.146753 0.998864 28.188065 74.135871 0.722213 0.352406 -1.144277 0.014596 0.002179 0.053260 0.055266 0.001096 0.036146 -0.029502 0.025035 0.010983 -0.046964 -0.002799 0.049763 9.670482 9.392140 -3.950697 2.928206 11.341020 -2.733999 8.278287 0.000000 386 O 1.520280 17.907839 6.451060 -0.568299 27.745906 0.45375553E+03 0.10438965E+05 7.072646 6.479042 0.860373 2.307070 0.999309 27.603231 70.620902 0.767432 0.346921 -1.150563 -0.001405 -0.004345 -0.009896 0.010899 0.070623 -0.058518 0.038035 -0.034334 0.033803 -0.116264 0.047619 0.068645 7.267517 5.838548 -1.493344 -1.366278 8.296435 1.282088 7.667566 0.000002 387 O 4.730761 15.000988 1.802662 -0.571085 28.041294 0.43006012E+03 0.97578619E+04 7.130010 6.289636 1.090942 2.390593 0.999441 27.183255 68.969890 0.782578 0.344948 -1.152701 0.012862 0.000805 0.005664 0.014077 0.064813 0.055932 -0.034615 -0.032996 0.057896 -0.109752 0.048185 0.061567 7.542380 6.622749 -0.792178 1.660594 4.832579 -0.760347 11.171812 0.000001 388 O 6.216157 13.894659 2.943137 -0.585583 39.241240 0.59095205E+03 0.14545956E+05 9.147893 7.514369 0.247303 2.129727 0.995797 27.921904 74.266081 0.694468 0.358314 -1.139542 -0.043551 0.022418 -0.007460 0.049547 -0.014379 -0.014466 0.008838 -0.000964 -0.127896 -0.046258 0.007234 0.039023 10.407052 14.080053 -4.272769 -2.838380 8.003278 1.848910 9.137825 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000011 The total net atomic charge of the unit cell is 0.000014 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= 132432 The rms potential error without charges in kcal/mol is= 4.98414 The rms potential error with partial charges in kcal/mol is= 0.79627 The RRMSE value at monopole order= 0.15976 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79163 The RRMSE value at monopole order with cloud penetration is= 0.15883 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.38248 The RRMSE value at dipole order= 0.07674 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36879 The RRMSE value at dipole order with cloud penetration= 0.07399 ****************************************************** 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.