400 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.657000 0.000000 0.000000 }, { 0.000000 18.777000 0.000000 }, { 0.000000 0.000000 19.983000 }] Zn 5.002832 1.140139 2.143576 0.946610 Zn 5.551844 17.858429 19.789165 0.886951 Zn 8.654168 8.248361 12.135076 0.946610 Zn 8.105156 10.307071 9.797665 0.886951 Zn 8.654168 17.636861 17.839424 0.946610 Zn 8.105156 0.918571 0.193835 0.886951 Zn 5.002832 10.528639 7.847924 0.946610 Zn 5.551844 8.469929 10.185335 0.886951 Zn 11.831332 17.636861 7.847924 0.946610 Zn 12.380344 0.918571 10.185335 0.886951 Zn 1.825668 10.528639 17.839424 0.946610 Zn 1.276656 8.469929 0.193835 0.886951 Zn 1.825668 1.140139 12.135076 0.946610 Zn 1.276656 17.858429 9.797665 0.886951 Zn 11.831332 8.248361 2.143576 0.946610 Zn 12.380344 10.307071 19.789165 0.886951 H 5.603467 12.918576 4.292348 0.120981 H 5.720917 14.570952 2.691710 0.108719 H 5.430023 17.372480 5.485334 0.113078 H 5.260676 15.746392 7.093965 0.118102 H 0.566766 1.139764 1.920366 0.110219 H 1.618355 17.819373 18.672115 0.112708 H 5.454606 14.771866 0.407653 0.098148 H 5.212877 12.734561 19.243629 0.126968 H 4.919251 12.787137 16.957574 0.119725 H 4.474033 -0.003755 14.078024 0.122828 H 4.535490 1.811980 15.446859 0.132414 H 4.975245 1.534081 17.694947 0.101401 H 7.729862 17.087070 19.883085 0.455187 H 8.053533 15.246924 14.283848 0.120981 H 7.936083 13.594548 12.683210 0.108719 H 8.226977 10.793020 15.476833 0.113078 H 8.396324 12.419108 17.085465 0.118102 H 13.090235 8.248736 11.911866 0.110219 H 12.038646 10.346127 8.680615 0.112708 H 8.202394 13.393634 10.399153 0.098148 H 8.444123 15.430939 9.252129 0.126968 H 8.737749 15.378363 6.966074 0.119725 H 9.182967 9.392255 4.086524 0.122828 H 9.121510 7.576519 5.455359 0.132414 H 8.681755 7.854419 7.703447 0.101401 H 5.927138 11.078430 9.891585 0.455187 H 8.053533 5.858424 15.690652 0.120982 H 7.936083 4.206048 17.291290 0.108719 H 8.226977 1.404520 14.497667 0.113078 H 8.396324 3.030608 12.889035 0.118102 H 13.090235 17.637236 18.062634 0.110218 H 12.038646 0.957627 1.310885 0.112707 H 8.202394 4.005134 19.575347 0.098148 H 8.444123 6.042439 0.739371 0.126968 H 8.737749 5.989863 3.025426 0.119725 H 9.182967 0.003755 5.904976 0.122828 H 9.121510 16.965020 4.536141 0.132414 H 8.681755 17.242919 2.288054 0.101401 H 5.927138 1.689930 0.099915 0.455187 H 5.603467 3.530076 5.699152 0.120982 H 5.720917 5.182452 7.299790 0.108719 H 5.430023 7.983980 4.506167 0.113078 H 5.260676 6.357892 2.897535 0.118102 H 0.566766 10.528264 8.071134 0.110218 H 1.618355 8.430873 11.302385 0.112707 H 5.454606 5.383366 9.583847 0.098148 H 5.212877 3.346061 10.730871 0.126968 H 4.919251 3.398637 13.016926 0.119725 H 4.474033 9.384745 15.896477 0.122828 H 4.535490 11.200481 14.527641 0.132414 H 4.975245 10.922581 12.279554 0.101401 H 7.729862 7.698570 10.091415 0.455187 H 12.431967 5.858424 5.699152 0.120982 H 12.549417 4.206048 7.299790 0.108719 H 12.258523 1.404520 4.506167 0.113078 H 12.089176 3.030608 2.897535 0.118102 H 7.395265 17.637236 8.071134 0.110219 H 8.446855 0.957627 11.302385 0.112708 H 12.283106 4.005134 9.583847 0.098148 H 12.041377 6.042439 10.730871 0.126968 H 11.747751 5.989863 13.016926 0.119725 H 11.302533 0.003755 15.896477 0.122828 H 11.363990 16.965020 14.527641 0.132414 H 11.803745 17.242919 12.279554 0.101402 H 0.901362 1.689930 10.091415 0.455187 H 1.225033 3.530076 15.690652 0.120981 H 1.107583 5.182452 17.291290 0.108719 H 1.398477 7.983980 14.497667 0.113078 H 1.567824 6.357892 12.889035 0.118102 H 6.261735 10.528264 18.062634 0.110219 H 5.210146 8.430873 1.310885 0.112708 H 1.373894 5.383366 19.575347 0.098148 H 1.615623 3.346061 0.739371 0.126968 H 1.909249 3.398637 3.025426 0.119725 H 2.354467 9.384745 5.904976 0.122828 H 2.293010 11.200481 4.536141 0.132414 H 1.853255 10.922581 2.288054 0.101401 H 12.755638 7.698570 0.099915 0.455187 H 1.225033 12.918576 14.283848 0.120982 H 1.107583 14.570952 12.683210 0.108719 H 1.398477 17.372480 15.476833 0.113079 H 1.567824 15.746392 17.085465 0.118102 H 6.261735 1.139764 11.911866 0.110218 H 5.210146 17.819373 8.680615 0.112707 H 1.373894 14.771866 10.399153 0.098148 H 1.615623 12.734561 9.252129 0.126968 H 1.909249 12.787137 6.966074 0.119725 H 2.354467 -0.003755 4.086524 0.122828 H 2.293010 1.811980 5.455359 0.132414 H 1.853255 1.534081 7.703447 0.101401 H 12.755638 17.087070 9.891585 0.455187 H 12.431967 15.246924 4.292348 0.120982 H 12.549417 13.594548 2.691710 0.108719 H 12.258523 10.793020 5.485334 0.113079 H 12.089176 12.419108 7.093965 0.118102 H 7.395265 8.248736 1.920366 0.110218 H 8.446855 10.346127 18.672115 0.112707 H 12.283106 13.393634 0.407653 0.098148 H 12.041377 15.430939 19.243629 0.126968 H 11.747751 15.378363 16.957574 0.119725 H 11.302533 9.392255 14.078024 0.122828 H 11.363990 7.576519 15.446859 0.132414 H 11.803745 7.854419 17.694947 0.101401 H 0.901362 11.078430 19.883085 0.455187 C 5.401344 14.159736 5.857017 -0.021926 C 5.551570 13.814239 4.542136 -0.105840 C 5.625318 14.816931 3.582952 -0.089188 C 5.562496 16.136954 3.884695 -0.029990 C 5.445046 16.476817 5.237544 -0.115932 C 5.354910 15.502291 6.202723 -0.133640 C 5.263408 13.104468 6.940096 0.570153 C 5.591176 17.199732 2.829593 0.599194 C 2.787394 0.140827 0.769346 0.604400 C 1.328826 0.061964 0.391667 -0.020019 C 0.338694 0.668461 1.151021 -0.111667 C 0.961453 18.198668 19.209658 -0.099346 C 5.327596 14.779377 19.469437 0.146033 C 5.184197 13.541972 18.786018 -0.097328 C 5.005291 13.579526 17.437166 -0.018611 C 4.949297 14.781254 16.789717 -0.078211 C 4.793607 14.792521 15.340949 0.304260 C 4.758099 16.155731 14.665524 0.278064 C 4.799070 17.393135 15.528789 -0.062558 C 4.624260 18.668093 14.991247 -0.011362 C 4.672060 0.959505 15.792565 -0.108332 C 4.931543 0.783001 17.147412 0.125808 C 5.009388 17.259818 16.865652 0.136744 C 5.102255 15.932285 17.527089 0.158858 C 8.255657 14.005764 15.848517 -0.021926 C 8.105430 14.351261 14.533636 -0.105840 C 8.031682 13.348569 13.574452 -0.089188 C 8.094504 12.028546 13.876195 -0.029990 C 8.211954 11.688683 15.229044 -0.115932 C 8.302090 12.663209 16.194223 -0.133640 C 8.393592 15.061032 16.931596 0.570154 C 8.065824 10.965768 12.821093 0.599194 C 10.869606 9.247672 10.760846 0.604400 C 12.328174 9.326536 10.383167 -0.020018 C 13.318306 8.720039 11.142521 -0.111667 C 12.695547 9.966832 9.218158 -0.099346 C 8.329404 13.386123 9.477937 0.146033 C 8.472803 14.623528 8.794518 -0.097328 C 8.651709 14.585974 7.445666 -0.018612 C 8.707703 13.384246 6.798217 -0.078210 C 8.863393 13.372979 5.349449 0.304260 C 8.898901 12.009769 4.674024 0.278064 C 8.857930 10.772365 5.537289 -0.062558 C 9.032740 9.497407 4.999747 -0.011362 C 8.984940 8.428995 5.801065 -0.108332 C 8.725457 8.605499 7.155912 0.125808 C 8.647612 10.905682 6.874152 0.136744 C 8.554745 12.233215 7.535589 0.158858 C 8.255657 4.617264 14.125983 -0.021926 C 8.105430 4.962761 15.440864 -0.105841 C 8.031682 3.960069 16.400048 -0.089188 C 8.094504 2.640046 16.098305 -0.029990 C 8.211954 2.300183 14.745456 -0.115932 C 8.302090 3.274709 13.780277 -0.133640 C 8.393592 5.672532 13.042904 0.570153 C 8.065824 1.577268 17.153407 0.599194 C 10.869606 18.636173 19.213654 0.604400 C 12.328174 18.715036 19.591333 -0.020022 C 13.318306 18.108539 18.831979 -0.111650 C 12.695547 0.578332 0.773342 -0.099329 C 8.329404 3.997623 0.513563 0.146033 C 8.472803 5.235028 1.196982 -0.097328 C 8.651709 5.197474 2.545834 -0.018612 C 8.707703 3.995746 3.193283 -0.078210 C 8.863393 3.984479 4.642051 0.304260 C 8.898901 2.621269 5.317476 0.278064 C 8.857930 1.383865 4.454211 -0.062558 C 9.032740 0.108907 4.991753 -0.011362 C 8.984940 17.817495 4.190435 -0.108332 C 8.725457 17.993999 2.835588 0.125808 C 8.647612 1.517182 3.117348 0.136744 C 8.554745 2.844715 2.455911 0.158858 C 5.401344 4.771236 4.134483 -0.021926 C 5.551570 4.425739 5.449364 -0.105841 C 5.625318 5.428431 6.408548 -0.089188 C 5.562496 6.748454 6.106805 -0.029990 C 5.445046 7.088317 4.753956 -0.115933 C 5.354910 6.113791 3.788777 -0.133640 C 5.263408 3.715968 3.051404 0.570153 C 5.591176 7.811232 7.161907 0.599194 C 2.787394 9.529327 9.222155 0.604400 C 1.328826 9.450464 9.599833 -0.020022 C 0.338694 10.056961 8.840479 -0.111650 C 0.961453 8.810168 10.764842 -0.099329 C 5.327596 5.390877 10.505063 0.146033 C 5.184197 4.153472 11.188482 -0.097328 C 5.005291 4.191026 12.537334 -0.018612 C 4.949297 5.392754 13.184783 -0.078210 C 4.793607 5.404021 14.633551 0.304260 C 4.758099 6.767231 15.308976 0.278064 C 4.799070 8.004635 14.445711 -0.062558 C 4.624260 9.279593 14.983253 -0.011362 C 4.672060 10.348005 14.181935 -0.108332 C 4.931543 10.171501 12.827088 0.125808 C 5.009388 7.871318 13.108848 0.136744 C 5.102255 6.543785 12.447411 0.158858 C 12.229844 4.617264 4.134483 -0.021926 C 12.380071 4.962761 5.449364 -0.105841 C 12.453818 3.960069 6.408548 -0.089188 C 12.390996 2.640046 6.106805 -0.029990 C 12.273546 2.300183 4.753956 -0.115933 C 12.183410 3.274709 3.788777 -0.133639 C 12.091908 5.672532 3.051404 0.570153 C 12.419676 1.577268 7.161907 0.599194 C 9.615894 18.636173 9.222155 0.604400 C 8.157326 18.715036 9.599833 -0.020019 C 7.167194 18.108539 8.840479 -0.111667 C 7.789953 0.578332 10.764842 -0.099346 C 12.156096 3.997623 10.505063 0.146033 C 12.012697 5.235028 11.188482 -0.097328 C 11.833791 5.197474 12.537334 -0.018611 C 11.777797 3.995746 13.184783 -0.078210 C 11.622107 3.984479 14.633551 0.304260 C 11.586599 2.621269 15.308976 0.278064 C 11.627570 1.383865 14.445711 -0.062558 C 11.452760 0.108907 14.983253 -0.011362 C 11.500560 17.817495 14.181935 -0.108332 C 11.760043 17.993999 12.827088 0.125808 C 11.837888 1.517182 13.108848 0.136745 C 11.930755 2.844715 12.447411 0.158858 C 1.427156 4.771236 14.125983 -0.021926 C 1.276930 4.425739 15.440864 -0.105840 C 1.203182 5.428431 16.400048 -0.089188 C 1.266004 6.748454 16.098305 -0.029990 C 1.383454 7.088317 14.745456 -0.115932 C 1.473590 6.113791 13.780277 -0.133640 C 1.565092 3.715968 13.042904 0.570153 C 1.237324 7.811232 17.153407 0.599194 C 4.041106 9.529327 19.213654 0.604400 C 5.499674 9.450464 19.591333 -0.020019 C 6.489806 10.056961 18.831979 -0.111666 C 5.867047 8.810168 0.773342 -0.099346 C 1.500904 5.390877 0.513563 0.146033 C 1.644303 4.153472 1.196982 -0.097328 C 1.823210 4.191026 2.545834 -0.018612 C 1.879203 5.392754 3.193283 -0.078211 C 2.034893 5.404021 4.642051 0.304260 C 2.070401 6.767231 5.317476 0.278064 C 2.029430 8.004635 4.454211 -0.062558 C 2.204240 9.279593 4.991753 -0.011362 C 2.156440 10.348005 4.190435 -0.108332 C 1.896957 10.171501 2.835588 0.125808 C 1.819112 7.871318 3.117348 0.136744 C 1.726245 6.543785 2.455911 0.158858 C 1.427156 14.159736 15.848517 -0.021926 C 1.276930 13.814239 14.533636 -0.105840 C 1.203182 14.816931 13.574452 -0.089188 C 1.266004 16.136954 13.876195 -0.029990 C 1.383454 16.476817 15.229044 -0.115933 C 1.473590 15.502291 16.194223 -0.133639 C 1.565092 13.104468 16.931596 0.570154 C 1.237324 17.199732 12.821093 0.599194 C 4.041106 0.140827 10.760846 0.604400 C 5.499674 0.061964 10.383167 -0.020022 C 6.489806 0.668461 11.142521 -0.111650 C 5.867047 18.198668 9.218158 -0.099329 C 1.500904 14.779377 9.477937 0.146033 C 1.644303 13.541972 8.794518 -0.097328 C 1.823210 13.579526 7.445666 -0.018612 C 1.879203 14.781254 6.798217 -0.078211 C 2.034893 14.792521 5.349449 0.304260 C 2.070401 16.155731 4.674024 0.278064 C 2.029430 17.393135 5.537289 -0.062558 C 2.204240 18.668093 4.999747 -0.011362 C 2.156440 0.959505 5.801065 -0.108332 C 1.896957 0.783001 7.155912 0.125808 C 1.819112 17.259818 6.874152 0.136745 C 1.726245 15.932285 7.535589 0.158858 C 12.229844 14.005764 5.857017 -0.021926 C 12.380071 14.351261 4.542136 -0.105841 C 12.453818 13.348569 3.582952 -0.089188 C 12.390996 12.028546 3.884695 -0.029990 C 12.273546 11.688683 5.237544 -0.115933 C 12.183410 12.663209 6.202723 -0.133640 C 12.091908 15.061032 6.940096 0.570153 C 12.419676 10.965768 2.829593 0.599194 C 9.615894 9.247672 0.769346 0.604400 C 8.157326 9.326536 0.391667 -0.020022 C 7.167194 8.720039 1.151021 -0.111650 C 7.789953 9.966832 19.209658 -0.099329 C 12.156096 13.386123 19.469437 0.146033 C 12.012697 14.623528 18.786018 -0.097328 C 11.833791 14.585974 17.437166 -0.018612 C 11.777797 13.384246 16.789717 -0.078211 C 11.622107 13.372979 15.340949 0.304260 C 11.586599 12.009769 14.665524 0.278064 C 11.627570 10.772365 15.528789 -0.062558 C 11.452760 9.497407 14.991247 -0.011362 C 11.500560 8.428995 15.792565 -0.108332 C 11.760043 8.605499 17.147412 0.125808 C 11.837888 10.905682 16.865652 0.136744 C 11.930755 12.233215 17.527089 0.158858 N 5.283893 15.937918 18.841971 -0.240689 N 5.122741 18.341374 17.702940 -0.260735 N 8.373107 12.227582 8.850471 -0.240689 N 8.534259 9.824126 7.711440 -0.260735 N 8.373107 2.839082 1.141029 -0.240689 N 8.534259 0.435626 2.280060 -0.260735 N 5.283893 6.549418 11.132529 -0.240689 N 5.122741 8.952874 12.271560 -0.260735 N 12.112393 2.839082 11.132529 -0.240689 N 11.951241 0.435626 12.271560 -0.260735 N 1.544607 6.549418 1.141029 -0.240689 N 1.705759 8.952874 2.280060 -0.260735 N 1.544607 15.937918 8.850471 -0.240689 N 1.705759 18.341374 7.711440 -0.260735 N 12.112393 12.227582 18.841971 -0.240689 N 11.951241 9.824126 17.702940 -0.260735 O 5.323499 11.893352 6.538438 -0.592632 O 5.080404 13.466864 8.073132 -0.564627 O 5.797397 16.865501 1.654592 -0.555267 O 5.382224 18.367661 3.271217 -0.556806 O 3.552186 18.144215 0.173852 -0.561170 O 3.104236 0.961382 1.674575 -0.563514 O 4.673425 13.808606 14.669520 -0.333760 O 4.682985 16.274026 13.430574 -0.326911 O 7.635629 17.768675 19.513400 -0.937506 O 8.333501 16.272148 16.529938 -0.592632 O 8.576596 14.698636 18.064632 -0.564627 O 7.859604 11.299999 11.646092 -0.555267 O 8.274776 9.797839 13.262717 -0.556806 O 10.104814 10.021285 10.165352 -0.561170 O 10.552764 8.427118 11.666075 -0.563514 O 8.983575 14.356894 4.678020 -0.333760 O 8.974015 11.891474 3.439074 -0.326911 O 6.021371 10.396825 9.521899 -0.937506 O 8.333501 6.883648 13.444562 -0.592632 O 8.576596 5.310136 11.909868 -0.564626 O 7.859604 1.911499 18.328408 -0.555267 O 8.274776 0.409339 16.711783 -0.556806 O 10.104814 0.632785 19.809148 -0.561170 O 10.552764 17.815618 18.308425 -0.563514 O 8.983575 4.968394 5.313480 -0.333760 O 8.974015 2.502974 6.552426 -0.326911 O 6.021371 1.008325 0.469601 -0.937506 O 5.323499 2.504852 3.453062 -0.592632 O 5.080404 4.078364 1.918368 -0.564627 O 5.797397 7.477001 8.336908 -0.555267 O 5.382224 8.979161 6.720283 -0.556806 O 3.552186 8.755715 9.817648 -0.561170 O 3.104236 10.349882 8.316925 -0.563514 O 4.673425 4.420106 15.304980 -0.333760 O 4.682985 6.885526 16.543926 -0.326911 O 7.635629 8.380175 10.461101 -0.937506 O 12.151999 6.883648 3.453062 -0.592632 O 11.908904 5.310136 1.918368 -0.564626 O 12.625896 1.911499 8.336908 -0.555267 O 12.210724 0.409339 6.720283 -0.556806 O 10.380686 0.632785 9.817648 -0.561170 O 9.932736 17.815618 8.316925 -0.563514 O 11.501925 4.968394 15.304980 -0.333760 O 11.511485 2.502974 16.543926 -0.326911 O 0.807129 1.008325 10.461101 -0.937506 O 1.505001 2.504852 13.444562 -0.592632 O 1.748096 4.078364 11.909868 -0.564627 O 1.031103 7.477001 18.328408 -0.555267 O 1.446276 8.979161 16.711783 -0.556806 O 3.276314 8.755715 19.809148 -0.561170 O 3.724264 10.349882 18.308425 -0.563514 O 2.155075 4.420106 5.313480 -0.333760 O 2.145515 6.885526 6.552426 -0.326911 O 12.849871 8.380175 0.469601 -0.937506 O 1.505001 11.893352 16.529938 -0.592632 O 1.748096 13.466864 18.064632 -0.564627 O 1.031103 16.865501 11.646092 -0.555267 O 1.446276 18.367661 13.262717 -0.556806 O 3.276314 18.144215 10.165352 -0.561170 O 3.724264 0.961382 11.666075 -0.563514 O 2.155075 13.808606 4.678020 -0.333760 O 2.145515 16.274026 3.439074 -0.326911 O 12.849871 17.768675 9.521899 -0.937506 O 12.151999 16.272148 6.538438 -0.592632 O 11.908904 14.698636 8.073132 -0.564627 O 12.625896 11.299999 1.654592 -0.555267 O 12.210724 9.797839 3.271217 -0.556806 O 10.380686 10.021285 0.173852 -0.561170 O 9.932736 8.427118 1.674575 -0.563514 O 11.501925 14.356894 14.669520 -0.333760 O 11.511485 11.891474 13.430574 -0.326911 O 0.807129 10.396825 19.513400 -0.937506 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 5.002832 1.140139 2.143576 0.946610 82.977876 0.17724254E+04 0.55850724E+05 15.901974 13.998886 -0.003940 1.882661 0.997978 45.191374 124.277906 0.468808 0.414620 -1.129450 0.001016 -0.007298 0.017552 0.019036 -0.019302 -0.037989 0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955966 17.549518 1.581049 0.138164 20.933185 3.624737 15.385194 0.000002 2 Zn 5.551844 17.858429 19.789165 0.886951 85.532261 0.16329332E+04 0.50539106E+05 17.284840 14.357932 0.414467 1.987496 0.997099 46.447641 127.640446 0.418023 0.473420 -1.089857 0.033427 0.045244 0.084546 0.101550 0.030857 0.006640 -0.019599 0.071518 -0.220612 -0.079717 -0.004286 0.084003 20.399574 21.552192 0.937946 -0.862241 15.417009 3.765695 24.229520 0.000002 3 Zn 8.654168 8.248361 12.135076 0.946610 82.977878 0.17724253E+04 0.55850722E+05 15.901974 13.998885 -0.003940 1.882661 0.997978 45.191373 124.277903 0.468808 0.414620 -1.129450 -0.001016 0.007298 0.017552 0.019036 -0.019302 0.037989 -0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955967 17.549519 1.581049 -0.138165 20.933186 -3.624738 15.385195 0.000003 4 Zn 8.105156 10.307071 9.797665 0.886951 85.532264 0.16329333E+04 0.50539107E+05 17.284840 14.357932 0.414467 1.987496 0.997099 46.447640 127.640443 0.418023 0.473420 -1.089857 -0.033427 -0.045244 0.084546 0.101550 0.030857 -0.006640 0.019599 0.071519 -0.220612 -0.079717 -0.004286 0.084003 20.399575 21.552191 0.937945 0.862247 15.417009 -3.765694 24.229524 0.000002 5 Zn 8.654168 17.636861 17.839424 0.946610 82.977868 0.17724254E+04 0.55850725E+05 15.901973 13.998886 -0.003940 1.882662 0.997978 45.191370 124.277890 0.468808 0.414620 -1.129450 -0.001016 0.007298 -0.017552 0.019036 -0.019302 -0.037989 0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955964 17.549514 1.581051 0.138168 20.933186 3.624737 15.385191 0.000002 6 Zn 8.105156 0.918571 0.193835 0.886951 85.532268 0.16329331E+04 0.50539102E+05 17.284841 14.357932 0.414467 1.987496 0.997099 46.447640 127.640444 0.418023 0.473420 -1.089857 -0.033427 -0.045244 -0.084546 0.101550 0.030857 0.006640 -0.019599 0.071519 -0.220612 -0.079717 -0.004286 0.084003 20.399576 21.552195 0.937946 -0.862250 15.417011 3.765693 24.229521 0.000002 7 Zn 5.002832 10.528639 7.847924 0.946610 82.977867 0.17724253E+04 0.55850720E+05 15.901972 13.998885 -0.003940 1.882661 0.997978 45.191373 124.277901 0.468808 0.414620 -1.129450 0.001016 -0.007298 -0.017552 0.019036 -0.019302 0.037989 -0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955963 17.549515 1.581049 -0.138165 20.933183 -3.624736 15.385192 0.000002 8 Zn 5.551844 8.469929 10.185335 0.886951 85.532262 0.16329331E+04 0.50539100E+05 17.284841 14.357932 0.414467 1.987496 0.997099 46.447639 127.640443 0.418023 0.473420 -1.089857 0.033427 0.045244 -0.084546 0.101550 0.030857 -0.006640 0.019599 0.071518 -0.220612 -0.079717 -0.004286 0.084003 20.399576 21.552196 0.937943 0.862246 15.417010 -3.765695 24.229521 0.000002 9 Zn 11.831332 17.636861 7.847924 0.946610 82.977871 0.17724253E+04 0.55850721E+05 15.901974 13.998885 -0.003940 1.882661 0.997978 45.191373 124.277904 0.468808 0.414620 -1.129450 0.001016 0.007298 -0.017552 0.019036 0.019302 0.037989 0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955965 17.549517 -1.581048 -0.138164 20.933185 3.624736 15.385194 0.000002 10 Zn 12.380344 0.918571 10.185335 0.886951 85.532276 0.16329333E+04 0.50539109E+05 17.284841 14.357932 0.414467 1.987497 0.997099 46.447641 127.640445 0.418023 0.473420 -1.089857 0.033427 -0.045244 -0.084546 0.101550 -0.030857 -0.006640 -0.019599 0.071519 -0.220612 -0.079717 -0.004286 0.084003 20.399577 21.552196 -0.937945 0.862247 15.417011 3.765695 24.229525 0.000002 11 Zn 1.825668 10.528639 17.839424 0.946610 82.977881 0.17724257E+04 0.55850738E+05 15.901975 13.998887 -0.003940 1.882661 0.997978 45.191374 124.277906 0.468808 0.414620 -1.129450 -0.001016 -0.007298 -0.017552 0.019036 0.019302 -0.037989 -0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955966 17.549517 -1.581050 0.138167 20.933188 -3.624737 15.385193 0.000002 12 Zn 1.276656 8.469929 0.193835 0.886951 85.532263 0.16329333E+04 0.50539107E+05 17.284840 14.357932 0.414467 1.987496 0.997099 46.447638 127.640436 0.418023 0.473420 -1.089857 -0.033427 0.045244 -0.084546 0.101550 -0.030857 0.006640 0.019599 0.071519 -0.220612 -0.079717 -0.004286 0.084003 20.399574 21.552191 -0.937946 -0.862245 15.417011 -3.765693 24.229519 0.000002 13 Zn 1.825668 1.140139 12.135076 0.946610 82.977862 0.17724251E+04 0.55850712E+05 15.901972 13.998884 -0.003940 1.882662 0.997978 45.191370 124.277892 0.468808 0.414620 -1.129450 -0.001016 -0.007298 0.017552 0.019036 0.019302 0.037989 0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955963 17.549514 -1.581050 -0.138165 20.933184 3.624737 15.385192 0.000003 14 Zn 1.276656 17.858429 9.797665 0.886951 85.532259 0.16329331E+04 0.50539100E+05 17.284840 14.357932 0.414467 1.987496 0.997099 46.447639 127.640443 0.418023 0.473420 -1.089857 -0.033427 0.045244 0.084546 0.101550 -0.030857 -0.006640 -0.019599 0.071518 -0.220612 -0.079717 -0.004286 0.084003 20.399575 21.552194 -0.937944 0.862246 15.417010 3.765695 24.229521 0.000002 15 Zn 11.831332 8.248361 2.143576 0.946610 82.977865 0.17724251E+04 0.55850712E+05 15.901973 13.998884 -0.003940 1.882662 0.997978 45.191370 124.277892 0.468808 0.414620 -1.129450 0.001016 0.007298 0.017552 0.019036 0.019302 -0.037989 -0.000400 0.065203 0.151914 -0.064164 -0.009321 0.073484 17.955964 17.549516 -1.581050 0.138165 20.933183 -3.624737 15.385193 0.000002 16 Zn 12.380344 10.307071 19.789165 0.886951 85.532260 0.16329332E+04 0.50539104E+05 17.284840 14.357932 0.414467 1.987496 0.997099 46.447640 127.640444 0.418023 0.473420 -1.089857 0.033427 -0.045244 0.084546 0.101550 -0.030857 0.006640 0.019599 0.071519 -0.220612 -0.079717 -0.004286 0.084003 20.399574 21.552192 -0.937945 -0.862245 15.417009 -3.765694 24.229522 0.000002 17 H 5.603467 12.918576 4.292348 0.120981 1.046101 0.77045434E+01 0.74521937E+02 1.671073 1.601752 -0.860766 2.473268 0.999331 3.323003 9.071145 0.507101 1.248748 -0.717182 0.000918 -0.037007 -0.013207 0.039303 -0.001687 -0.001915 0.009356 -0.023113 0.016695 -0.014555 -0.002312 0.016866 1.684140 1.387405 -0.060245 -0.013525 2.207337 0.105233 1.457676 -0.000000 18 H 5.720917 14.570952 2.691710 0.108719 0.993949 0.70179865E+01 0.66282656E+02 1.605709 1.518262 -0.820626 2.483689 0.999307 3.320635 8.942752 0.526510 1.231720 -0.720006 0.004265 -0.013165 -0.032686 0.035495 -0.002125 -0.002048 0.009485 -0.018731 0.023611 -0.013597 -0.002908 0.016504 1.631765 1.258138 -0.017230 -0.065754 1.400326 0.085212 2.236831 0.000000 19 H 5.430023 17.372480 5.485334 0.113078 1.046779 0.79030659E+01 0.77446974E+02 1.710830 1.652187 -0.968585 2.418674 0.998345 3.496660 9.820288 0.482551 1.295252 -0.705911 0.000154 0.038313 0.012180 0.040202 0.000771 -0.001400 0.009854 -0.026124 0.014787 -0.015717 -0.002301 0.018018 1.719880 1.423572 0.002063 -0.007280 2.184705 0.088352 1.551362 0.000001 20 H 5.260676 15.746392 7.093965 0.118102 0.952773 0.70800080E+01 0.68082149E+02 1.655847 1.601121 -1.029092 2.394379 0.997361 3.573175 10.223698 0.469095 1.357831 -0.691665 -0.003650 0.010912 0.035414 0.037236 -0.000258 -0.003921 0.008700 -0.017613 0.024018 -0.013636 -0.001974 0.015610 1.662297 1.392016 -0.011836 -0.041984 1.525733 0.180139 2.069143 0.000000 21 H 0.566766 1.139764 1.920366 0.110219 0.986296 0.69548569E+01 0.66424371E+02 1.679024 1.572947 -0.943640 2.428926 0.997920 3.551294 10.048837 0.480724 1.334047 -0.696367 0.006531 0.020812 0.030412 0.037426 -0.001153 0.000745 0.012196 0.005868 0.017142 -0.013661 0.000214 0.013446 1.724551 1.572527 0.118545 0.196004 1.635732 0.414078 1.965393 -0.000000 22 H 1.618355 17.819373 18.672115 0.112708 0.971618 0.68090933E+01 0.64398386E+02 1.636340 1.536899 -0.855930 2.472447 0.999093 3.426969 9.508904 0.497838 1.300866 -0.703926 0.025800 -0.017362 -0.022770 0.038543 -0.004297 -0.006929 0.010190 0.008981 0.019872 -0.013108 -0.003167 0.016275 1.676908 1.929058 -0.235644 -0.316111 1.437906 0.295107 1.663762 0.000000 23 H 5.454606 14.771866 0.407653 0.098148 1.030511 0.68417874E+01 0.64104780E+02 1.632266 1.486203 -0.874936 2.457151 0.999262 3.324375 8.869953 0.539967 1.210649 -0.724295 0.004474 -0.003507 0.044226 0.044590 -0.002449 0.001386 -0.010580 -0.009657 0.020398 -0.009033 -0.006284 0.015317 1.705989 1.248959 0.016451 0.139765 1.352773 0.073537 2.516234 0.000001 24 H 5.212877 12.734561 19.243629 0.126968 1.031729 0.71711396E+01 0.68198323E+02 1.656976 1.543718 -0.983738 2.420473 0.998402 3.302798 8.969499 0.516823 1.246174 -0.716828 -0.000758 -0.032366 0.017872 0.036980 0.001098 0.001762 -0.005187 -0.019276 0.034966 -0.015690 0.001414 0.014276 1.703760 1.310187 -0.031330 0.018480 2.225526 -0.403590 1.575568 0.000001 25 H 4.919251 12.787137 16.957574 0.119725 0.916541 0.65540569E+01 0.62026292E+02 1.636080 1.556841 -1.040665 2.396833 0.997042 3.546442 10.176682 0.466692 1.386787 -0.685737 -0.006053 -0.035333 -0.016072 0.039286 0.001028 0.001875 0.008489 -0.020120 -0.019935 -0.010325 -0.006283 0.016608 1.673878 1.363841 0.058057 0.036023 2.093305 0.308698 1.564488 0.000001 26 H 4.474033 -0.003755 14.078024 0.122828 0.939141 0.65926461E+01 0.62597183E+02 1.669126 1.565255 -1.153104 2.339999 0.996202 3.626503 10.485840 0.462881 1.393611 -0.683648 -0.007735 0.008168 -0.035543 0.037280 -0.001249 0.002327 -0.004411 -0.007069 0.016361 -0.006734 -0.001851 0.008584 1.710448 1.370489 -0.009675 0.196362 1.455455 -0.181439 2.305399 0.000000 27 H 4.535490 1.811980 15.446859 0.132414 0.940269 0.62979203E+01 0.58685878E+02 1.631392 1.499863 -0.939225 2.445306 0.998935 3.385369 9.466998 0.490718 1.339484 -0.695547 -0.007691 0.030863 -0.015857 0.035541 -0.004439 0.004447 0.001590 -0.014337 0.032620 -0.014736 0.002984 0.011752 1.708938 1.324968 -0.124850 0.078195 2.310514 -0.418364 1.491331 0.000001 28 H 4.975245 1.534081 17.694947 0.101401 1.073571 0.77754303E+01 0.75111989E+02 1.682489 1.594843 -0.735120 2.531896 0.999741 3.273121 8.826016 0.516867 1.226712 -0.722951 0.000674 0.043152 0.026099 0.050435 -0.003832 0.001550 0.006800 -0.032701 0.011690 -0.018991 0.001037 0.017955 1.704333 1.396905 0.066844 0.057253 1.943216 0.394653 1.772879 0.000001 29 H 7.729862 17.087070 19.883085 0.455187 0.335426 0.19729329E+01 0.14205482E+02 0.942227 0.943808 -1.345006 2.457979 0.999920 2.048989 5.597227 0.502431 1.693114 -0.635128 0.003298 -0.022204 0.014580 0.026767 -0.002434 0.003666 -0.008623 -0.012592 -0.009328 -0.009014 -0.004419 0.013433 0.943503 0.914415 0.009620 -0.013231 0.969089 -0.040908 0.947007 0.000000 30 H 8.053533 15.246924 14.283848 0.120981 1.046101 0.77045447E+01 0.74521952E+02 1.671073 1.601752 -0.860767 2.473268 0.999331 3.323003 9.071145 0.507101 1.248748 -0.717182 -0.000918 0.037007 -0.013207 0.039303 -0.001687 0.001915 -0.009356 -0.023113 0.016695 -0.014555 -0.002312 0.016866 1.684140 1.387406 -0.060245 0.013525 2.207337 -0.105233 1.457676 0.000000 31 H 7.936083 13.594548 12.683210 0.108719 0.993948 0.70179826E+01 0.66282617E+02 1.605710 1.518262 -0.820626 2.483689 0.999307 3.320634 8.942752 0.526510 1.231721 -0.720006 -0.004265 0.013165 -0.032686 0.035495 -0.002125 0.002048 -0.009485 -0.018731 0.023611 -0.013597 -0.002908 0.016504 1.631765 1.258138 -0.017230 0.065754 1.400326 -0.085212 2.236831 0.000001 32 H 8.226977 10.793020 15.476833 0.113078 1.046779 0.79030641E+01 0.77446953E+02 1.710830 1.652187 -0.968585 2.418674 0.998345 3.496660 9.820288 0.482551 1.295252 -0.705911 -0.000154 -0.038313 0.012180 0.040202 0.000771 0.001400 -0.009854 -0.026124 0.014787 -0.015717 -0.002301 0.018018 1.719880 1.423572 0.002063 0.007280 2.184705 -0.088351 1.551362 0.000001 33 H 8.396324 12.419108 17.085465 0.118102 0.952773 0.70800080E+01 0.68082149E+02 1.655847 1.601121 -1.029092 2.394379 0.997361 3.573175 10.223698 0.469095 1.357831 -0.691665 0.003650 -0.010912 0.035414 0.037236 -0.000258 0.003921 -0.008700 -0.017613 0.024018 -0.013636 -0.001974 0.015610 1.662297 1.392016 -0.011836 0.041984 1.525733 -0.180139 2.069143 0.000001 34 H 13.090235 8.248736 11.911866 0.110219 0.986296 0.69548604E+01 0.66424410E+02 1.679024 1.572947 -0.943641 2.428926 0.997920 3.551295 10.048839 0.480724 1.334046 -0.696367 -0.006531 -0.020812 0.030412 0.037426 -0.001153 -0.000745 -0.012196 0.005868 0.017142 -0.013661 0.000214 0.013446 1.724551 1.572527 0.118545 -0.196003 1.635732 -0.414078 1.965393 -0.000000 35 H 12.038646 10.346127 8.680615 0.112708 0.971618 0.68090887E+01 0.64398332E+02 1.636339 1.536898 -0.855930 2.472447 0.999093 3.426969 9.508903 0.497838 1.300866 -0.703926 -0.025800 0.017363 -0.022770 0.038543 -0.004297 0.006929 -0.010190 0.008981 0.019872 -0.013108 -0.003167 0.016275 1.676908 1.929056 -0.235644 0.316111 1.437906 -0.295107 1.663762 0.000000 36 H 8.202394 13.393634 10.399153 0.098148 1.030511 0.68417867E+01 0.64104770E+02 1.632266 1.486203 -0.874936 2.457151 0.999262 3.324375 8.869952 0.539967 1.210649 -0.724295 -0.004474 0.003507 0.044226 0.044590 -0.002449 -0.001386 0.010580 -0.009657 0.020398 -0.009033 -0.006284 0.015317 1.705988 1.248959 0.016451 -0.139764 1.352773 -0.073537 2.516234 0.000001 37 H 8.444123 15.430939 9.252129 0.126968 1.031729 0.71711405E+01 0.68198336E+02 1.656976 1.543718 -0.983738 2.420473 0.998402 3.302798 8.969500 0.516823 1.246175 -0.716828 0.000758 0.032366 0.017872 0.036980 0.001098 -0.001762 0.005187 -0.019276 0.034966 -0.015690 0.001414 0.014276 1.703761 1.310188 -0.031330 -0.018480 2.225526 0.403590 1.575569 0.000001 38 H 8.737749 15.378363 6.966074 0.119725 0.916541 0.65540561E+01 0.62026285E+02 1.636080 1.556841 -1.040665 2.396833 0.997042 3.546442 10.176683 0.466692 1.386787 -0.685737 0.006054 0.035333 -0.016072 0.039286 0.001028 -0.001875 -0.008489 -0.020120 -0.019935 -0.010325 -0.006283 0.016608 1.673878 1.363841 0.058057 -0.036023 2.093305 -0.308698 1.564488 0.000001 39 H 9.182967 9.392255 4.086524 0.122828 0.939141 0.65926461E+01 0.62597183E+02 1.669126 1.565255 -1.153104 2.339999 0.996202 3.626503 10.485840 0.462881 1.393611 -0.683648 0.007735 -0.008168 -0.035543 0.037280 -0.001249 -0.002327 0.004411 -0.007069 0.016361 -0.006734 -0.001851 0.008584 1.710448 1.370489 -0.009675 -0.196362 1.455455 0.181439 2.305399 0.000000 40 H 9.121510 7.576519 5.455359 0.132414 0.940270 0.62979286E+01 0.58685971E+02 1.631393 1.499864 -0.939225 2.445306 0.998935 3.385370 9.467000 0.490718 1.339483 -0.695548 0.007691 -0.030863 -0.015857 0.035541 -0.004439 -0.004447 -0.001590 -0.014337 0.032620 -0.014736 0.002984 0.011752 1.708939 1.324969 -0.124850 -0.078195 2.310516 0.418364 1.491332 0.000001 41 H 8.681755 7.854419 7.703447 0.101401 1.073571 0.77754329E+01 0.75112013E+02 1.682489 1.594842 -0.735121 2.531896 0.999741 3.273122 8.826016 0.516867 1.226711 -0.722951 -0.000674 -0.043152 0.026099 0.050435 -0.003832 -0.001550 -0.006800 -0.032701 0.011690 -0.018991 0.001037 0.017955 1.704333 1.396904 0.066844 -0.057253 1.943215 -0.394653 1.772878 0.000001 42 H 5.927138 11.078430 9.891585 0.455187 0.335426 0.19729336E+01 0.14205488E+02 0.942228 0.943808 -1.345006 2.457979 0.999920 2.048989 5.597227 0.502431 1.693114 -0.635128 -0.003298 0.022204 0.014580 0.026767 -0.002434 -0.003666 0.008623 -0.012592 -0.009328 -0.009014 -0.004419 0.013433 0.943504 0.914415 0.009620 0.013231 0.969089 0.040908 0.947007 0.000000 43 H 8.053533 5.858424 15.690652 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6.903652 6.676543 0.768054 2.282037 0.998620 27.680480 71.840886 0.741772 0.354616 -1.141367 0.001675 0.010254 -0.025807 0.027820 0.012796 -0.011701 0.046885 0.154653 0.035264 -0.103965 0.030180 0.073785 6.829074 5.776375 0.493340 0.591267 6.070959 0.230317 8.639887 0.000003 385 O 1.031103 16.865501 11.646092 -0.555267 39.750088 0.56311064E+03 0.13701046E+05 9.334803 7.394144 0.187980 2.123532 0.994412 27.451204 72.707039 0.691405 0.364094 -1.134445 0.019431 0.011885 0.014953 0.027247 -0.022813 0.011856 0.021521 0.104721 0.084169 -0.076444 0.029653 0.046791 10.938222 6.129496 -0.150612 1.240179 6.908416 -0.586843 19.776754 -0.000000 386 O 1.446276 18.367661 13.262717 -0.556806 34.279826 0.55248672E+03 0.13368598E+05 8.340323 7.266480 0.282736 2.153953 0.994640 27.351145 72.064462 0.706292 0.358391 -1.139791 -0.003455 -0.017587 0.002749 0.018133 0.004412 -0.010089 0.029674 -0.041325 -0.163764 -0.064229 0.008249 0.055980 9.064170 6.057362 1.049956 0.168743 14.226600 -1.336825 6.908548 -0.000000 387 O 3.276314 18.144215 10.165352 -0.561170 39.405631 0.55593437E+03 0.13491252E+05 9.240985 7.319943 0.282565 2.136769 0.998118 27.794869 73.666073 0.698320 0.361429 -1.135847 0.018747 -0.001264 0.025335 0.031542 0.025599 0.038710 -0.040399 -0.060049 -0.007372 -0.075495 0.017323 0.058172 10.724519 16.039268 4.046538 3.377043 7.780593 2.522834 8.353697 -0.000001 388 O 3.724264 0.961382 11.666075 -0.563514 35.416497 0.54441088E+03 0.13084270E+05 8.441367 7.141034 0.575258 2.249406 0.996058 27.088789 70.417281 0.725532 0.351258 -1.149081 0.009939 -0.025502 -0.011419 0.029657 -0.034114 -0.020038 0.012539 -0.061594 0.095399 -0.063769 0.012402 0.051366 9.323608 10.626165 -1.707797 -2.630294 8.329923 3.145884 9.014735 0.000000 389 O 2.155075 13.808606 4.678020 -0.333760 25.442646 0.38630591E+03 0.85620869E+04 6.860491 6.124291 0.687478 2.316948 0.997861 24.696889 62.621104 0.759008 0.364092 -1.133391 -0.007199 0.057946 0.041573 0.071679 -0.000186 0.020385 0.078927 0.158785 -0.299390 -0.152100 0.020669 0.131430 7.229386 5.360733 -0.037079 -0.209011 9.730532 3.053098 6.596893 -0.000001 390 O 2.145515 16.274026 3.439074 -0.326911 23.187690 0.35470157E+03 0.76737066E+04 6.322629 5.774005 0.997347 2.412875 0.999540 24.454490 60.692687 0.803233 0.352470 -1.145886 0.005002 0.003014 0.060671 0.060952 0.003214 -0.003658 -0.030739 0.307656 0.094270 -0.174159 0.035856 0.138302 6.481789 4.712074 0.223077 -0.525567 4.775379 -0.843776 9.957915 -0.000002 391 O 12.849871 17.768675 9.521899 -0.937506 41.794483 0.84823578E+03 0.23000043E+05 9.734611 9.090813 -0.430850 1.852973 0.994387 33.248468 94.778978 0.618264 0.365359 -1.126770 0.010403 0.070172 -0.002287 0.070976 0.034615 -0.001124 -0.040652 -0.043402 0.009705 -0.051208 -0.011330 0.062538 10.558393 12.365512 -0.973441 2.317847 8.918031 1.173725 10.391636 0.000001 392 O 12.151999 16.272148 6.538438 -0.592632 37.035595 0.56016866E+03 0.13596706E+05 8.787595 7.259047 0.545529 2.220512 0.997430 27.981334 73.757272 0.715352 0.352754 -1.144709 -0.011800 -0.031885 0.003879 0.034219 -0.000859 0.004283 -0.012680 -0.079812 -0.178816 -0.061179 -0.009781 0.070960 10.068830 6.173348 -0.256600 -0.264075 17.405363 2.160625 6.627780 0.000001 393 O 11.908904 14.698636 8.073132 -0.564627 26.625184 0.47138563E+03 0.10976243E+05 6.903652 6.676543 0.768054 2.282037 0.998620 27.680479 71.840883 0.741772 0.354616 -1.141367 -0.001675 -0.010254 -0.025807 0.027820 0.012796 0.011701 -0.046885 0.154652 0.035264 -0.103965 0.030180 0.073785 6.829074 5.776375 0.493340 -0.591267 6.070959 -0.230317 8.639887 0.000003 394 O 12.625896 11.299999 1.654592 -0.555267 39.750083 0.56311048E+03 0.13701041E+05 9.334802 7.394143 0.187980 2.123532 0.994412 27.451203 72.707033 0.691405 0.364094 -1.134445 -0.019431 -0.011885 0.014953 0.027247 -0.022813 -0.011856 -0.021521 0.104721 0.084169 -0.076444 0.029653 0.046791 10.938221 6.129493 -0.150611 -1.240175 6.908416 0.586843 19.776754 -0.000000 395 O 12.210724 9.797839 3.271217 -0.556806 34.279827 0.55248674E+03 0.13368598E+05 8.340323 7.266480 0.282736 2.153953 0.994640 27.351146 72.064463 0.706292 0.358391 -1.139791 0.003455 0.017587 0.002749 0.018133 0.004412 0.010089 -0.029674 -0.041325 -0.163765 -0.064229 0.008249 0.055980 9.064169 6.057362 1.049955 -0.168743 14.226599 1.336824 6.908547 -0.000000 396 O 10.380686 10.021285 0.173852 -0.561170 39.405633 0.55593462E+03 0.13491259E+05 9.240986 7.319945 0.282565 2.136769 0.998118 27.794868 73.666069 0.698320 0.361429 -1.135847 -0.018747 0.001264 0.025335 0.031542 0.025599 -0.038710 0.040399 -0.060049 -0.007372 -0.075495 0.017323 0.058172 10.724519 16.039265 4.046537 -3.377040 7.780595 -2.522834 8.353697 -0.000001 397 O 9.932736 8.427118 1.674575 -0.563514 35.416496 0.54441070E+03 0.13084265E+05 8.441366 7.141033 0.575258 2.249406 0.996058 27.088792 70.417290 0.725532 0.351258 -1.149081 -0.009939 0.025503 -0.011419 0.029657 -0.034114 0.020038 -0.012539 -0.061594 0.095399 -0.063769 0.012402 0.051366 9.323607 10.626164 -1.707797 2.630296 8.329921 -3.145884 9.014737 -0.000000 398 O 11.501925 14.356894 14.669520 -0.333760 25.442646 0.38630592E+03 0.85620871E+04 6.860490 6.124291 0.687478 2.316948 0.997861 24.696890 62.621105 0.759008 0.364092 -1.133392 0.007199 -0.057946 0.041573 0.071679 -0.000186 -0.020385 -0.078927 0.158785 -0.299390 -0.152099 0.020669 0.131430 7.229386 5.360733 -0.037079 0.209011 9.730531 -3.053098 6.596893 -0.000001 399 O 11.511485 11.891474 13.430574 -0.326911 23.187698 0.35470173E+03 0.76737111E+04 6.322631 5.774006 0.997346 2.412874 0.999540 24.454492 60.692699 0.803233 0.352470 -1.145886 -0.005002 -0.003014 0.060671 0.060952 0.003214 0.003658 0.030739 0.307656 0.094270 -0.174159 0.035856 0.138302 6.481791 4.712076 0.223077 0.525567 4.775380 0.843777 9.957918 -0.000002 400 O 0.807129 10.396825 19.513400 -0.937506 41.794469 0.84823558E+03 0.23000037E+05 9.734610 9.090813 -0.430850 1.852973 0.994387 33.248468 94.778980 0.618264 0.365359 -1.126770 -0.010403 -0.070172 -0.002287 0.070976 0.034615 0.001124 0.040652 -0.043402 0.009705 -0.051208 -0.011330 0.062538 10.558390 12.365508 -0.973441 -2.317843 8.918032 -1.173725 10.391631 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000478 The total net atomic charge of the unit cell is 0.000012 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= 21984 The rms potential error without charges in kcal/mol is= 6.93870 The rms potential error with partial charges in kcal/mol is= 1.20970 The RRMSE value at monopole order= 0.17434 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.18008 The RRMSE value at monopole order with cloud penetration is= 0.17007 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.73418 The RRMSE value at dipole order= 0.10581 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70948 The RRMSE value at dipole order with cloud penetration= 0.10225 ****************************************************** 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.