696 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.748000 0.000000 0.000000 }, { 0.000000 24.518000 0.000000 }, { 0.000000 0.000000 33.291000 }] Zn 15.029153 19.010031 28.273048 0.952407 Zn 0.733897 6.875092 2.343021 0.984027 Zn 0.724686 17.025544 28.221114 0.926371 Zn 15.606791 4.676318 3.785187 1.015026 Zn 6.655153 17.766969 21.663452 0.952407 Zn 9.107897 5.383908 14.302479 0.984027 Zn 9.098686 19.751456 21.715386 0.926371 Zn 7.232791 7.582682 12.860313 1.015026 Zn 10.092847 19.010031 5.017952 0.952407 Zn 7.640103 6.875092 30.947979 0.984027 Zn 7.649314 17.025544 5.069886 0.926371 Zn 9.515209 4.676318 29.505813 1.015026 Zn 1.718847 17.766969 11.627548 0.952407 Zn 16.014103 5.383908 18.988521 0.984027 Zn 16.023314 19.751456 11.575614 0.926371 Zn 1.141209 7.582682 20.430687 1.015026 Zn 1.718847 5.507969 5.017952 0.952407 Zn 16.014103 17.642908 30.947979 0.984027 Zn 16.023314 7.492456 5.069886 0.926371 Zn 1.141209 19.841682 29.505813 1.015026 Zn 10.092847 6.751031 11.627548 0.952407 Zn 7.640103 19.134092 18.988521 0.984027 Zn 7.649314 4.766544 11.575614 0.926371 Zn 9.515209 16.935318 20.430687 1.015026 Zn 6.655153 5.507969 28.273048 0.952407 Zn 9.107897 17.642908 2.343021 0.984027 Zn 9.098686 7.492456 28.221114 0.926371 Zn 7.232791 19.841682 3.785187 1.015026 Zn 15.029153 6.751031 21.663452 0.952407 Zn 0.733897 19.134092 14.302479 0.984027 Zn 0.724686 4.766544 21.715386 0.926371 Zn 15.606791 16.935318 12.860313 1.015026 H 13.946060 3.604146 0.203075 0.110865 H 13.192400 2.731305 31.479970 0.117649 H 16.329300 4.388722 29.592370 0.117008 H 0.334960 5.259111 31.606475 0.116766 H 13.112009 2.900479 29.119638 0.104478 H 12.775374 0.782124 28.024364 0.119470 H 13.279489 23.039565 27.867896 0.121190 H 16.662585 23.650063 29.948584 0.118397 H 16.160145 1.392622 30.105051 0.117665 H 16.220438 2.302240 27.395164 0.124172 H 13.147180 4.852112 27.721416 0.111735 H 12.401894 16.270145 32.182410 0.114852 H 10.345240 15.313943 32.668458 0.118465 H 8.826196 16.858577 29.282764 0.117955 H 10.884525 17.814779 28.796715 0.117937 H 7.960324 15.311491 32.362181 0.112861 H 6.826485 14.855456 29.039739 0.114876 H 6.503248 17.199377 32.265637 0.115209 H 0.103838 3.280508 25.520881 0.113568 H 13.825474 5.847543 25.727285 0.118279 H 4.858595 15.720942 28.187490 0.122164 H 4.664318 18.170290 31.343477 0.108429 H 9.383904 11.631339 28.899917 0.120206 H 9.348734 13.891899 29.429244 0.111730 H 7.077705 13.153907 32.605205 0.119361 H 7.163120 10.895799 32.135802 0.109316 H 5.572060 8.654854 16.442425 0.110865 H 4.818400 9.527695 18.456530 0.117649 H 7.955300 7.870278 20.344130 0.117008 H 8.708960 6.999889 18.330025 0.116766 H 4.738009 9.358521 20.816862 0.104478 H 4.401374 11.476876 21.912136 0.119470 H 4.905489 13.737435 22.068604 0.121190 H 8.288585 13.126937 19.987916 0.118397 H 7.786145 10.866378 19.831449 0.117665 H 7.846438 9.956760 22.541336 0.124172 H 4.773180 7.406888 22.215084 0.111735 H 4.027894 20.506855 17.754090 0.114852 H 1.971240 21.463057 17.268042 0.118465 H 0.452196 19.918423 20.653736 0.117955 H 2.510525 18.962221 21.139785 0.117937 H 16.334324 21.465509 17.574319 0.112861 H 15.200485 21.921544 20.896761 0.114876 H 14.877248 19.577623 17.670863 0.115209 H 8.477838 8.978492 24.415619 0.113568 H 5.451474 6.411457 24.209215 0.118279 H 13.232595 21.056058 21.749010 0.122164 H 13.038318 18.606710 18.593024 0.108429 H 1.009904 0.627661 21.036583 0.120206 H 0.974734 22.885101 20.507256 0.111730 H 15.451705 23.623093 17.331295 0.119361 H 15.537120 1.363201 17.800698 0.109316 H 11.175940 3.604146 33.087925 0.110866 H 11.929600 2.731305 1.811030 0.117649 H 8.792700 4.388722 3.698630 0.117008 H 8.039040 5.259111 1.684525 0.116766 H 12.009991 2.900479 4.171362 0.104478 H 12.346626 0.782124 5.266636 0.119470 H 11.842511 23.039565 5.423104 0.121190 H 8.459415 23.650063 3.342416 0.118397 H 8.961855 1.392622 3.185949 0.117665 H 8.901562 2.302240 5.895836 0.124172 H 11.974820 4.852112 5.569584 0.111735 H 12.720106 16.270145 1.108590 0.114852 H 14.776760 15.313943 0.622542 0.118465 H 16.295804 16.858577 4.008236 0.117955 H 14.237475 17.814779 4.494285 0.117937 H 0.413676 15.311491 0.928819 0.112861 H 1.547515 14.855456 4.251261 0.114876 H 1.870752 17.199377 1.025363 0.115209 H 8.270162 3.280508 7.770119 0.113568 H 11.296526 5.847543 7.563715 0.118279 H 3.515405 15.720942 5.103510 0.122164 H 3.709682 18.170290 1.947523 0.108429 H 15.738096 11.631339 4.391083 0.120206 H 15.773266 13.891899 3.861756 0.111730 H 1.296295 13.153907 0.685795 0.119361 H 1.210880 10.895799 1.155198 0.109316 H 2.801940 8.654854 16.848575 0.110866 H 3.555600 9.527695 14.834470 0.117649 H 0.418700 7.870278 12.946870 0.117008 H 16.413040 6.999889 14.960975 0.116766 H 3.635991 9.358521 12.474138 0.104478 H 3.972626 11.476876 11.378864 0.119470 H 3.468511 13.737435 11.222396 0.121190 H 0.085415 13.126937 13.303084 0.118397 H 0.587855 10.866378 13.459551 0.117665 H 0.527562 9.956760 10.749664 0.124172 H 3.600820 7.406888 11.075916 0.111735 H 4.346106 20.506855 15.536910 0.114852 H 6.402760 21.463057 16.022958 0.118465 H 7.921804 19.918423 12.637264 0.117955 H 5.863475 18.962221 12.151215 0.117937 H 8.787676 21.465509 15.716681 0.112861 H 9.921515 21.921544 12.394239 0.114876 H 10.244752 19.577623 15.620137 0.115209 H 16.644162 8.978492 8.875381 0.113568 H 2.922526 6.411457 9.081785 0.118279 H 11.889405 21.056058 11.541990 0.122164 H 12.083682 18.606710 14.697976 0.108429 H 7.364096 0.627661 12.254417 0.120206 H 7.399266 22.885101 12.783744 0.111730 H 9.670295 23.623093 15.959705 0.119361 H 9.584880 1.363201 15.490302 0.109316 H 2.801940 20.913854 33.087925 0.110865 H 3.555600 21.786695 1.811030 0.117649 H 0.418700 20.129278 3.698630 0.117008 H 16.413040 19.258889 1.684525 0.116766 H 3.635991 21.617521 4.171362 0.104478 H 3.972626 23.735876 5.266636 0.119470 H 3.468511 1.478435 5.423104 0.121190 H 0.085415 0.867937 3.342416 0.118397 H 0.587855 23.125378 3.185949 0.117665 H 0.527562 22.215760 5.895836 0.124172 H 3.600820 19.665888 5.569584 0.111735 H 4.346106 8.247855 1.108590 0.114852 H 6.402760 9.204057 0.622542 0.118465 H 7.921804 7.659423 4.008236 0.117955 H 5.863475 6.703221 4.494285 0.117937 H 8.787676 9.206509 0.928819 0.112861 H 9.921515 9.662544 4.251261 0.114876 H 10.244752 7.318623 1.025363 0.115209 H 16.644162 21.237492 7.770119 0.113568 H 2.922526 18.670457 7.563715 0.118279 H 11.889405 8.797058 5.103510 0.122164 H 12.083682 6.347710 1.947523 0.108429 H 7.364096 12.886661 4.391083 0.120206 H 7.399266 10.626101 3.861756 0.111730 H 9.670295 11.364093 0.685795 0.119361 H 9.584880 13.622201 1.155198 0.109316 H 11.175940 15.863146 16.848575 0.110865 H 11.929600 14.990305 14.834470 0.117649 H 8.792700 16.647722 12.946870 0.117008 H 8.039040 17.518111 14.960975 0.116766 H 12.009991 15.159479 12.474138 0.104478 H 12.346626 13.041124 11.378864 0.119470 H 11.842511 10.780565 11.222396 0.121190 H 8.459415 11.391063 13.303084 0.118397 H 8.961855 13.651622 13.459551 0.117665 H 8.901562 14.561240 10.749664 0.124172 H 11.974820 17.111112 11.075916 0.111735 H 12.720106 4.011145 15.536910 0.114852 H 14.776760 3.054943 16.022958 0.118465 H 16.295804 4.599577 12.637264 0.117955 H 14.237475 5.555779 12.151215 0.117937 H 0.413676 3.052491 15.716681 0.112861 H 1.547515 2.596456 12.394239 0.114876 H 1.870752 4.940377 15.620137 0.115209 H 8.270162 15.539508 8.875381 0.113568 H 11.296526 18.106543 9.081785 0.118279 H 3.515405 3.461942 11.541990 0.122164 H 3.709682 5.911290 14.697976 0.108429 H 15.738096 23.890339 12.254417 0.120206 H 15.773266 1.632899 12.783744 0.111730 H 1.296295 0.894907 15.959705 0.119361 H 1.210880 23.154799 15.490302 0.109316 H 5.572060 20.913854 0.203075 0.110866 H 4.818400 21.786695 31.479970 0.117649 H 7.955300 20.129278 29.592370 0.117008 H 8.708960 19.258889 31.606475 0.116766 H 4.738009 21.617521 29.119638 0.104478 H 4.401374 23.735876 28.024364 0.119470 H 4.905489 1.478435 27.867896 0.121190 H 8.288585 0.867937 29.948584 0.118397 H 7.786145 23.125378 30.105051 0.117665 H 7.846438 22.215760 27.395164 0.124172 H 4.773180 19.665888 27.721416 0.111735 H 4.027894 8.247855 32.182410 0.114852 H 1.971240 9.204057 32.668458 0.118465 H 0.452196 7.659423 29.282764 0.117955 H 2.510525 6.703221 28.796715 0.117937 H 16.334324 9.206509 32.362181 0.112861 H 15.200485 9.662544 29.039739 0.114876 H 14.877248 7.318623 32.265637 0.115209 H 8.477838 21.237492 25.520881 0.113568 H 5.451474 18.670457 25.727285 0.118279 H 13.232595 8.797058 28.187490 0.122164 H 13.038318 6.347710 31.343477 0.108429 H 1.009904 12.886661 28.899917 0.120206 H 0.974734 10.626101 29.429244 0.111730 H 15.451705 11.364093 32.605205 0.119361 H 15.537120 13.622201 32.135802 0.109316 H 13.946060 15.863146 16.442425 0.110866 H 13.192400 14.990305 18.456530 0.117649 H 16.329300 16.647722 20.344130 0.117008 H 0.334960 17.518111 18.330025 0.116766 H 13.112009 15.159479 20.816862 0.104478 H 12.775374 13.041124 21.912136 0.119470 H 13.279489 10.780565 22.068604 0.121190 H 16.662585 11.391063 19.987916 0.118397 H 16.160145 13.651622 19.831449 0.117665 H 16.220438 14.561240 22.541336 0.124172 H 13.147180 17.111112 22.215084 0.111735 H 12.401894 4.011145 17.754090 0.114852 H 10.345240 3.054943 17.268042 0.118465 H 8.826196 4.599577 20.653736 0.117955 H 10.884525 5.555779 21.139785 0.117937 H 7.960324 3.052491 17.574319 0.112861 H 6.826485 2.596456 20.896761 0.114876 H 6.503248 4.940377 17.670863 0.115209 H 0.103838 15.539508 24.415619 0.113568 H 13.825474 18.106543 24.209215 0.118279 H 4.858595 3.461942 21.749010 0.122164 H 4.664318 5.911290 18.593024 0.108429 H 9.383904 23.890339 21.036583 0.120206 H 9.348734 1.632899 20.507256 0.111730 H 7.077705 0.894907 17.331295 0.119361 H 7.163120 23.154799 17.800698 0.109316 C 16.069706 5.063457 0.743721 0.623657 C 15.589206 4.517932 32.749355 -0.041940 C 14.424048 3.760816 32.712070 -0.094941 C 13.972521 3.239073 31.505604 -0.162815 C 14.686154 3.474201 30.336091 0.119629 C 15.851312 4.231316 30.373377 -0.158108 C 16.302838 4.753305 31.579843 -0.091912 C 14.086743 2.796523 29.094004 -0.155982 C 14.418018 1.310242 29.080687 0.119934 C 13.555161 0.450396 28.410872 -0.167365 C 13.856793 23.614757 28.317658 -0.090480 C 15.021114 23.120964 28.893925 -0.047455 C 15.883971 23.980565 29.563740 -0.100537 C 15.582339 0.816204 29.656954 -0.158252 C 14.619329 3.471013 27.805642 0.121191 C 15.724697 3.018166 27.072241 -0.165222 C 13.895816 4.526023 27.272320 -0.175690 C 13.175652 17.701260 30.135679 0.619634 C 11.846865 17.137837 30.441623 -0.043746 C 11.685415 16.388812 31.601482 -0.091852 C 10.452929 15.815581 31.892445 -0.151835 C 9.382062 15.991620 31.024216 0.123514 C 9.543345 16.740645 29.864357 -0.167170 C 10.775831 17.313876 29.573061 -0.090242 C 8.064162 15.254609 31.389085 -0.162466 C 6.849932 15.893548 30.771870 0.129063 C 6.360890 15.495376 29.526121 -0.162304 C 6.188386 16.904425 31.440686 -0.148556 C 15.692876 5.112003 24.009136 0.619366 C 15.352892 4.601293 25.326794 -0.042271 C 16.076405 3.579628 25.938683 -0.081993 C 14.287719 5.109551 26.052205 -0.091951 C 3.223990 17.584310 29.192545 0.609490 C 4.535358 17.042217 29.691244 -0.045555 C 5.195230 16.032320 28.997793 -0.096377 C 5.076319 17.469075 30.893715 -0.092842 C 15.374664 21.655033 28.829673 0.623175 C 8.385724 9.572563 30.250866 0.610085 C 8.288585 11.022802 30.487232 -0.039240 C 8.928359 11.927517 29.655623 -0.091251 C 8.883139 13.289246 29.964896 -0.161330 C 8.179723 13.756559 31.026879 0.124483 C 7.543299 12.852336 31.858155 -0.158590 C 7.600242 11.496245 31.576181 -0.102095 C 7.695706 7.195543 15.901779 0.623657 C 7.215206 7.741068 17.187145 -0.041940 C 6.050048 8.498184 17.224430 -0.094941 C 5.598521 9.019927 18.430896 -0.162815 C 6.312154 8.784799 19.600409 0.119629 C 7.477312 8.027684 19.563123 -0.158108 C 7.928838 7.505695 18.356657 -0.091912 C 5.712743 9.462477 20.842496 -0.155982 C 6.044018 10.948758 20.855813 0.119934 C 5.181161 11.808604 21.525628 -0.167365 C 5.482793 13.162243 21.618842 -0.090480 C 6.647114 13.656036 21.042575 -0.047455 C 7.509971 12.796435 20.372760 -0.100537 C 7.208339 11.442796 20.279546 -0.158252 C 6.245329 8.787987 22.130858 0.121191 C 7.350697 9.240834 22.864259 -0.165222 C 5.521816 7.732977 22.664180 -0.175690 C 4.801652 19.075740 19.800821 0.619634 C 3.472865 19.639163 19.494877 -0.043746 C 3.311415 20.388188 18.335018 -0.091852 C 2.078929 20.961419 18.044055 -0.151835 C 1.008062 20.785380 18.912284 0.123514 C 1.169345 20.036355 20.072143 -0.167170 C 2.401831 19.463124 20.363439 -0.090242 C 16.438162 21.522391 18.547415 -0.162466 C 15.223932 20.883452 19.164630 0.129063 C 14.734890 21.281624 20.410379 -0.162304 C 14.562386 19.872575 18.495814 -0.148556 C 7.318876 7.146997 25.927364 0.619366 C 6.978892 7.657707 24.609706 -0.042271 C 7.702405 8.679372 23.997817 -0.081993 C 5.913719 7.149449 23.884295 -0.091951 C 11.597990 19.192690 20.743955 0.609490 C 12.909358 19.734783 20.245256 -0.045555 C 13.569230 20.744680 20.938707 -0.096377 C 13.450319 19.307925 19.042785 -0.092842 C 7.000664 15.121967 21.106827 0.623175 C 0.011724 2.686437 19.685634 0.610085 C 16.662585 1.236198 19.449268 -0.039240 C 0.554359 0.331483 20.280877 -0.091251 C 0.509139 23.487754 19.971604 -0.161330 C 16.553723 23.020441 18.909621 0.124483 C 15.917299 23.924664 18.078345 -0.158590 C 15.974242 0.762755 18.360319 -0.102095 C 9.052294 5.063457 32.547279 0.623657 C 9.532794 4.517932 0.541645 -0.041940 C 10.697952 3.760816 0.578930 -0.094941 C 11.149479 3.239073 1.785396 -0.162815 C 10.435846 3.474201 2.954909 0.119629 C 9.270688 4.231316 2.917623 -0.158108 C 8.819162 4.753305 1.711157 -0.091912 C 11.035257 2.796523 4.196996 -0.155982 C 10.703982 1.310242 4.210313 0.119934 C 11.566839 0.450396 4.880128 -0.167365 C 11.265207 23.614757 4.973342 -0.090480 C 10.100886 23.120964 4.397075 -0.047455 C 9.238029 23.980565 3.727260 -0.100537 C 9.539661 0.816204 3.634046 -0.158252 C 10.502671 3.471013 5.485358 0.121191 C 9.397303 3.018166 6.218759 -0.165222 C 11.226184 4.526023 6.018680 -0.175690 C 11.946348 17.701260 3.155321 0.619634 C 13.275135 17.137837 2.849377 -0.043746 C 13.436585 16.388812 1.689518 -0.091852 C 14.669071 15.815581 1.398555 -0.151835 C 15.739938 15.991620 2.266784 0.123514 C 15.578655 16.740645 3.426643 -0.167170 C 14.346169 17.313876 3.717939 -0.090242 C 0.309838 15.254609 1.901915 -0.162466 C 1.524068 15.893548 2.519130 0.129063 C 2.013110 15.495376 3.764879 -0.162304 C 2.185614 16.904425 1.850314 -0.148556 C 9.429124 5.112003 9.281864 0.619366 C 9.769108 4.601293 7.964206 -0.042271 C 9.045595 3.579628 7.352317 -0.081993 C 10.834281 5.109551 7.238795 -0.091951 C 5.150010 17.584310 4.098455 0.609490 C 3.838642 17.042217 3.599756 -0.045555 C 3.178770 16.032320 4.293207 -0.096377 C 3.297681 17.469075 2.397285 -0.092842 C 9.747336 21.655033 4.461327 0.623175 C -0.011724 9.572563 3.040134 0.610085 C 0.085415 11.022802 2.803768 -0.039240 C 16.193641 11.927517 3.635377 -0.091251 C 16.238861 13.289246 3.326104 -0.161330 C 0.194277 13.756559 2.264121 0.124483 C 0.830701 12.852336 1.432845 -0.158590 C 0.773758 11.496245 1.714819 -0.102094 C 0.678294 7.195543 17.389221 0.623657 C 1.158794 7.741068 16.103855 -0.041940 C 2.323952 8.498184 16.066570 -0.094941 C 2.775479 9.019927 14.860104 -0.162815 C 2.061846 8.784799 13.690591 0.119629 C 0.896688 8.027684 13.727877 -0.158108 C 0.445162 7.505695 14.934343 -0.091912 C 2.661257 9.462477 12.448504 -0.155982 C 2.329982 10.948758 12.435187 0.119934 C 3.192839 11.808604 11.765372 -0.167365 C 2.891207 13.162243 11.672158 -0.090480 C 1.726886 13.656036 12.248425 -0.047455 C 0.864029 12.796435 12.918240 -0.100537 C 1.165661 11.442796 13.011454 -0.158252 C 2.128671 8.787987 11.160142 0.121191 C 1.023303 9.240834 10.426741 -0.165222 C 2.852184 7.732977 10.626820 -0.175690 C 3.572348 19.075740 13.490179 0.619634 C 4.901135 19.639163 13.796123 -0.043746 C 5.062585 20.388188 14.955982 -0.091852 C 6.295071 20.961419 15.246945 -0.151835 C 7.365938 20.785380 14.378716 0.123514 C 7.204655 20.036355 13.218857 -0.167170 C 5.972169 19.463124 12.927561 -0.090242 C 8.683838 21.522391 14.743585 -0.162466 C 9.898068 20.883452 14.126370 0.129063 C 10.387110 21.281624 12.880621 -0.162304 C 10.559614 19.872575 14.795186 -0.148556 C 1.055124 7.146997 7.363636 0.619366 C 1.395108 7.657707 8.681294 -0.042271 C 0.671595 8.679372 9.293183 -0.081993 C 2.460281 7.149449 9.406705 -0.091951 C 13.524010 19.192690 12.547045 0.609490 C 12.212642 19.734783 13.045744 -0.045555 C 11.552770 20.744680 12.352293 -0.096377 C 11.671681 19.307925 14.248215 -0.092842 C 1.373336 15.121967 12.184173 0.623175 C 8.362276 2.686437 13.605366 0.610085 C 8.459415 1.236198 13.841732 -0.039240 C 7.819641 0.331483 13.010123 -0.091251 C 7.864861 23.487754 13.319396 -0.161330 C 8.568277 23.020441 14.381379 0.124483 C 9.204701 23.924664 15.212655 -0.158590 C 9.147758 0.762755 14.930681 -0.102094 C 0.678294 19.454543 32.547279 0.623657 C 1.158794 20.000068 0.541645 -0.041940 C 2.323952 20.757184 0.578930 -0.094941 C 2.775479 21.278927 1.785396 -0.162815 C 2.061846 21.043799 2.954909 0.119629 C 0.896688 20.286684 2.917623 -0.158108 C 0.445162 19.764695 1.711157 -0.091912 C 2.661257 21.721477 4.196996 -0.155982 C 2.329982 23.207758 4.210313 0.119934 C 3.192839 24.067604 4.880128 -0.167365 C 2.891207 0.903243 4.973342 -0.090480 C 1.726886 1.397036 4.397075 -0.047455 C 0.864029 0.537435 3.727260 -0.100537 C 1.165661 23.701796 3.634046 -0.158252 C 2.128671 21.046987 5.485358 0.121191 C 1.023303 21.499834 6.218759 -0.165222 C 2.852184 19.991977 6.018680 -0.175690 C 3.572348 6.816740 3.155321 0.619634 C 4.901135 7.380163 2.849377 -0.043746 C 5.062585 8.129188 1.689518 -0.091852 C 6.295071 8.702419 1.398555 -0.151835 C 7.365938 8.526380 2.266784 0.123514 C 7.204655 7.777355 3.426643 -0.167170 C 5.972169 7.204124 3.717939 -0.090242 C 8.683838 9.263391 1.901915 -0.162466 C 9.898068 8.624452 2.519130 0.129063 C 10.387110 9.022624 3.764879 -0.162304 C 10.559614 7.613575 1.850314 -0.148556 C 1.055124 19.405997 9.281864 0.619366 C 1.395108 19.916707 7.964206 -0.042271 C 0.671595 20.938372 7.352317 -0.081993 C 2.460281 19.408449 7.238795 -0.091951 C 13.524010 6.933690 4.098455 0.609490 C 12.212642 7.475783 3.599756 -0.045555 C 11.552770 8.485680 4.293207 -0.096377 C 11.671681 7.048925 2.397285 -0.092842 C 1.373336 2.862967 4.461327 0.623175 C 8.362276 14.945437 3.040134 0.610085 C 8.459415 13.495198 2.803768 -0.039240 C 7.819641 12.590483 3.635377 -0.091251 C 7.864861 11.228754 3.326104 -0.161330 C 8.568277 10.761441 2.264121 0.124483 C 9.204701 11.665664 1.432845 -0.158590 C 9.147758 13.021755 1.714819 -0.102095 C 9.052294 17.322457 17.389221 0.623657 C 9.532794 16.776932 16.103855 -0.041940 C 10.697952 16.019816 16.066570 -0.094941 C 11.149479 15.498073 14.860104 -0.162815 C 10.435846 15.733201 13.690591 0.119629 C 9.270688 16.490316 13.727877 -0.158108 C 8.819162 17.012305 14.934343 -0.091912 C 11.035257 15.055523 12.448504 -0.155982 C 10.703982 13.569242 12.435187 0.119934 C 11.566839 12.709396 11.765372 -0.167365 C 11.265207 11.355757 11.672158 -0.090480 C 10.100886 10.861964 12.248425 -0.047455 C 9.238029 11.721565 12.918240 -0.100537 C 9.539661 13.075204 13.011454 -0.158252 C 10.502671 15.730013 11.160142 0.121191 C 9.397303 15.277166 10.426741 -0.165222 C 11.226184 16.785023 10.626820 -0.175690 C 11.946348 5.442260 13.490179 0.619634 C 13.275135 4.878837 13.796123 -0.043746 C 13.436585 4.129812 14.955982 -0.091852 C 14.669071 3.556581 15.246945 -0.151835 C 15.739938 3.732620 14.378716 0.123514 C 15.578655 4.481645 13.218857 -0.167170 C 14.346169 5.054876 12.927561 -0.090242 C 0.309838 2.995609 14.743585 -0.162466 C 1.524068 3.634548 14.126370 0.129063 C 2.013110 3.236376 12.880621 -0.162304 C 2.185614 4.645425 14.795186 -0.148556 C 9.429124 17.371003 7.363636 0.619366 C 9.769108 16.860293 8.681294 -0.042271 C 9.045595 15.838628 9.293183 -0.081993 C 10.834281 17.368551 9.406705 -0.091951 C 5.150010 5.325310 12.547045 0.609490 C 3.838642 4.783217 13.045744 -0.045555 C 3.178770 3.773320 12.352293 -0.096377 C 3.297681 5.210075 14.248215 -0.092842 C 9.747336 9.396033 12.184173 0.623175 C -0.011724 21.831563 13.605366 0.610085 C 0.085415 23.281802 13.841732 -0.039240 C 16.193641 24.186517 13.010123 -0.091251 C 16.238861 1.030246 13.319396 -0.161330 C 0.194277 1.497559 14.381379 0.124483 C 0.830701 0.593336 15.212655 -0.158590 C 0.773758 23.755245 14.930681 -0.102095 C 7.695706 19.454543 0.743721 0.623657 C 7.215206 20.000068 32.749355 -0.041940 C 6.050048 20.757184 32.712070 -0.094941 C 5.598521 21.278927 31.505604 -0.162815 C 6.312154 21.043799 30.336091 0.119629 C 7.477312 20.286684 30.373377 -0.158108 C 7.928838 19.764695 31.579843 -0.091912 C 5.712743 21.721477 29.094004 -0.155982 C 6.044018 23.207758 29.080687 0.119934 C 5.181161 24.067604 28.410872 -0.167365 C 5.482793 0.903243 28.317658 -0.090480 C 6.647114 1.397036 28.893925 -0.047455 C 7.509971 0.537435 29.563740 -0.100537 C 7.208339 23.701796 29.656954 -0.158252 C 6.245329 21.046987 27.805642 0.121191 C 7.350697 21.499834 27.072241 -0.165222 C 5.521816 19.991977 27.272320 -0.175690 C 4.801652 6.816740 30.135679 0.619634 C 3.472865 7.380163 30.441623 -0.043746 C 3.311415 8.129188 31.601482 -0.091852 C 2.078929 8.702419 31.892445 -0.151835 C 1.008062 8.526380 31.024216 0.123514 C 1.169345 7.777355 29.864357 -0.167170 C 2.401831 7.204124 29.573061 -0.090242 C 16.438162 9.263391 31.389085 -0.162466 C 15.223932 8.624452 30.771870 0.129063 C 14.734890 9.022624 29.526121 -0.162304 C 14.562386 7.613575 31.440686 -0.148556 C 7.318876 19.405997 24.009136 0.619366 C 6.978892 19.916707 25.326794 -0.042271 C 7.702405 20.938372 25.938683 -0.081993 C 5.913719 19.408449 26.052205 -0.091951 C 11.597990 6.933690 29.192545 0.609490 C 12.909358 7.475783 29.691244 -0.045555 C 13.569230 8.485680 28.997793 -0.096377 C 13.450319 7.048925 30.893715 -0.092842 C 7.000664 2.862967 28.829673 0.623175 C 0.011724 14.945437 30.250866 0.610085 C 16.662585 13.495198 30.487232 -0.039240 C 0.554359 12.590483 29.655623 -0.091251 C 0.509139 11.228754 29.964896 -0.161330 C 16.553723 10.761441 31.026879 0.124483 C 15.917299 11.665664 31.858155 -0.158590 C 15.974242 13.021755 31.576181 -0.102095 C 16.069706 17.322457 15.901779 0.623657 C 15.589206 16.776932 17.187145 -0.041940 C 14.424048 16.019816 17.224430 -0.094941 C 13.972521 15.498073 18.430896 -0.162815 C 14.686154 15.733201 19.600409 0.119629 C 15.851312 16.490316 19.563123 -0.158108 C 16.302838 17.012305 18.356657 -0.091912 C 14.086743 15.055523 20.842496 -0.155982 C 14.418018 13.569242 20.855813 0.119934 C 13.555161 12.709396 21.525628 -0.167365 C 13.856793 11.355757 21.618842 -0.090480 C 15.021114 10.861964 21.042575 -0.047455 C 15.883971 11.721565 20.372760 -0.100537 C 15.582339 13.075204 20.279546 -0.158252 C 14.619329 15.730013 22.130858 0.121191 C 15.724697 15.277166 22.864259 -0.165222 C 13.895816 16.785023 22.664180 -0.175690 C 13.175652 5.442260 19.800821 0.619634 C 11.846865 4.878837 19.494877 -0.043746 C 11.685415 4.129812 18.335018 -0.091852 C 10.452929 3.556581 18.044055 -0.151835 C 9.382062 3.732620 18.912284 0.123514 C 9.543345 4.481645 20.072143 -0.167170 C 10.775831 5.054876 20.363439 -0.090242 C 8.064162 2.995609 18.547415 -0.162466 C 6.849932 3.634548 19.164630 0.129063 C 6.360890 3.236376 20.410379 -0.162304 C 6.188386 4.645425 18.495814 -0.148556 C 15.692876 17.371003 25.927364 0.619366 C 15.352892 16.860293 24.609706 -0.042271 C 16.076405 15.838628 23.997817 -0.081993 C 14.287719 17.368551 23.884295 -0.091951 C 3.223990 5.325310 20.743955 0.609490 C 4.535358 4.783217 20.245256 -0.045555 C 5.195230 3.773320 20.938707 -0.096377 C 5.076319 5.210075 19.042785 -0.092842 C 15.374664 9.396033 21.106827 0.623175 C 8.385724 21.831563 19.685634 0.610085 C 8.288585 23.281802 19.449268 -0.039240 C 8.928359 24.186517 20.280877 -0.091251 C 8.883139 1.030246 19.971604 -0.161330 C 8.179723 1.497559 18.909621 0.124483 C 7.543299 0.593336 18.078345 -0.158590 C 7.600242 23.755245 18.360319 -0.102095 O 14.614305 20.897182 28.174506 -0.543867 O 15.597412 4.501260 1.776075 -0.583275 O 0.115561 6.011568 0.734732 -0.528563 O 8.688862 9.257016 29.043401 -0.566691 O 8.055788 8.792890 31.149390 -0.544517 O 14.071335 17.599266 31.005906 -0.571400 O 13.366746 18.238450 29.016769 -0.557658 O 14.999509 6.021866 23.492793 -0.553627 O 16.699431 4.590015 23.477812 -0.553026 O 2.828737 18.650843 29.726866 -0.574606 O 2.649534 16.958855 28.287696 -0.525424 O 16.553891 18.378448 29.269780 -1.027301 O 16.309202 21.266668 29.472855 -0.573335 O 6.240305 15.879818 21.761994 -0.543867 O 7.223412 7.757740 14.869425 -0.583275 O 8.489561 6.247432 15.910768 -0.528563 O 0.314862 3.001984 20.893099 -0.566691 O 16.429788 3.466110 18.787110 -0.544517 O 5.697335 19.177734 18.930594 -0.571400 O 4.992746 18.538550 20.919731 -0.557658 O 6.625509 6.237134 26.443707 -0.553627 O 8.325431 7.668985 26.458688 -0.553026 O 11.202737 18.126157 20.209634 -0.574606 O 11.023534 19.818145 21.648804 -0.525424 O 8.179891 18.398552 20.666720 -1.027301 O 7.935202 15.510332 20.463645 -0.573335 O 10.507695 20.897182 5.116494 -0.543867 O 9.524588 4.501260 31.514925 -0.583275 O 8.258439 6.011568 32.556268 -0.528563 O 16.433138 9.257016 4.247599 -0.566691 O 0.318212 8.792890 2.141610 -0.544517 O 11.050665 17.599266 2.285094 -0.571400 O 11.755254 18.238450 4.274231 -0.557658 O 10.122491 6.021866 9.798207 -0.553627 O 8.422569 4.590015 9.813188 -0.553026 O 5.545263 18.650843 3.564134 -0.574606 O 5.724466 16.958855 5.003304 -0.525424 O 8.568109 18.378448 4.021220 -1.027301 O 8.812798 21.266668 3.818145 -0.573335 O 2.133695 15.879818 11.529006 -0.543867 O 1.150588 7.757740 18.421575 -0.583275 O 16.632439 6.247432 17.380232 -0.528563 O 8.059138 3.001984 12.397901 -0.566691 O 8.692212 3.466110 14.503890 -0.544517 O 2.676665 19.177734 14.360406 -0.571400 O 3.381254 18.538550 12.371269 -0.557658 O 1.748491 6.237134 6.847293 -0.553627 O 0.048569 7.668985 6.832312 -0.553026 O 13.919263 18.126157 13.081366 -0.574606 O 14.098466 19.818145 11.642196 -0.525424 O 0.194109 18.398552 12.624280 -1.027301 O 0.438798 15.510332 12.827355 -0.573335 O 2.133695 3.620818 5.116494 -0.543867 O 1.150588 20.016740 31.514925 -0.583275 O 16.632439 18.506432 32.556268 -0.528563 O 8.059138 15.260984 4.247599 -0.566691 O 8.692212 15.725110 2.141610 -0.544517 O 2.676665 6.918734 2.285094 -0.571400 O 3.381254 6.279550 4.274231 -0.557658 O 1.748491 18.496134 9.798207 -0.553627 O 0.048569 19.927985 9.813188 -0.553026 O 13.919263 5.867157 3.564134 -0.574606 O 14.098466 7.559145 5.003304 -0.525424 O 0.194109 6.139552 4.021220 -1.027301 O 0.438798 3.251332 3.818145 -0.573335 O 10.507695 8.638182 11.529006 -0.543867 O 9.524588 16.760260 18.421575 -0.583275 O 8.258439 18.270568 17.380232 -0.528563 O 16.433138 21.516016 12.397901 -0.566691 O 0.318212 21.051890 14.503890 -0.544517 O 11.050665 5.340266 14.360406 -0.571400 O 11.755254 5.979450 12.371269 -0.557658 O 10.122491 18.280866 6.847293 -0.553627 O 8.422569 16.849015 6.832312 -0.553026 O 5.545263 6.391843 13.081366 -0.574606 O 5.724466 4.699855 11.642196 -0.525424 O 8.568109 6.119448 12.624280 -1.027301 O 8.812798 9.007668 12.827355 -0.573335 O 6.240305 3.620818 28.174506 -0.543867 O 7.223412 20.016740 1.776075 -0.583275 O 8.489561 18.506432 0.734732 -0.528563 O 0.314862 15.260984 29.043401 -0.566691 O 16.429788 15.725110 31.149390 -0.544517 O 5.697335 6.918734 31.005906 -0.571400 O 4.992746 6.279550 29.016769 -0.557658 O 6.625509 18.496134 23.492793 -0.553627 O 8.325431 19.927985 23.477812 -0.553026 O 11.202737 5.867157 29.726866 -0.574606 O 11.023534 7.559145 28.287696 -0.525424 O 8.179891 6.139552 29.269780 -1.027301 O 7.935202 3.251332 29.472855 -0.573335 O 14.614305 8.638182 21.761994 -0.543867 O 15.597412 16.760260 14.869425 -0.583275 O 0.115561 18.270568 15.910768 -0.528563 O 8.688862 21.516016 20.893099 -0.566691 O 8.055788 21.051890 18.787110 -0.544517 O 14.071335 5.340266 18.930594 -0.571400 O 13.366746 5.979450 20.919731 -0.557658 O 14.999509 18.280866 26.443707 -0.553627 O 16.699431 16.849015 26.458688 -0.553026 O 2.828737 6.391843 20.209634 -0.574606 O 2.649534 4.699855 21.648804 -0.525424 O 16.553891 6.119448 20.666720 -1.027301 O 16.309202 9.007668 20.463645 -0.573335 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 15.029153 19.010031 28.273048 0.952407 87.424260 0.17677404E+04 0.55726730E+05 16.505981 14.057776 0.002291 1.875394 0.998453 45.672996 126.075449 0.463463 0.419224 -1.125113 -0.039484 -0.006896 -0.007996 0.040871 -0.028769 0.083690 -0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554998 16.985845 -0.021996 -0.600975 22.008370 1.611995 19.670777 0.000000 2 Zn 0.733897 6.875092 2.343021 0.984027 81.083327 0.16755772E+04 0.52086335E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059102 0.472170 0.417300 -1.127114 0.020694 0.004969 -0.015733 0.026466 0.020357 -0.042568 -0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 2.273193 2.241357 18.097648 0.877538 17.391152 -0.000000 3 Zn 0.724686 17.025544 28.221114 0.926371 90.771899 0.18100670E+04 0.57435812E+05 16.888378 14.210785 0.015221 1.867776 0.998893 46.531834 129.133126 0.461366 0.418382 -1.124969 0.002977 -0.059833 -0.025408 0.065073 -0.049122 -0.037900 0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526751 23.113321 -0.037850 5.630038 15.728022 -1.104657 22.738911 0.000001 4 Zn 15.606791 4.676318 3.785187 1.015026 82.746172 0.16014264E+04 0.49310455E+05 16.062745 13.497957 0.127057 1.913377 0.999484 44.600691 122.148357 0.466245 0.426639 -1.118866 -0.032367 -0.085362 -0.034812 0.097705 0.117679 0.002109 -0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151117 23.765692 -5.344419 1.639352 19.112743 -0.659096 14.574916 -0.000001 5 Zn 6.655153 17.766969 21.663452 0.952407 87.424260 0.17677404E+04 0.55726731E+05 16.505981 14.057776 0.002291 1.875394 0.998453 45.672996 126.075449 0.463463 0.419224 -1.125113 -0.039484 0.006896 0.007996 0.040871 0.028769 -0.083690 -0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554997 16.985845 0.021996 0.600975 22.008370 1.611995 19.670777 0.000000 6 Zn 9.107897 5.383908 14.302479 0.984027 81.083327 0.16755772E+04 0.52086335E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059102 0.472170 0.417300 -1.127114 0.020694 -0.004969 0.015733 0.026466 -0.020357 0.042568 -0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 -2.273193 -2.241357 18.097649 0.877538 17.391152 -0.000000 7 Zn 9.098686 19.751456 21.715386 0.926371 90.771900 0.18100670E+04 0.57435812E+05 16.888379 14.210785 0.015221 1.867776 0.998893 46.531834 129.133127 0.461366 0.418382 -1.124969 0.002977 0.059833 0.025408 0.065073 0.049122 0.037900 0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526752 23.113322 0.037850 -5.630038 15.728022 -1.104657 22.738911 0.000001 8 Zn 7.232791 7.582682 12.860313 1.015026 82.746173 0.16014264E+04 0.49310454E+05 16.062745 13.497957 0.127057 1.913377 0.999484 44.600691 122.148357 0.466245 0.426639 -1.118866 -0.032367 0.085362 0.034812 0.097705 -0.117679 -0.002109 -0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151117 23.765692 5.344420 -1.639352 19.112743 -0.659096 14.574916 -0.000001 9 Zn 10.092847 19.010031 5.017952 0.952407 87.424260 0.17677404E+04 0.55726731E+05 16.505981 14.057776 0.002291 1.875394 0.998453 45.672996 126.075449 0.463463 0.419224 -1.125113 0.039484 -0.006896 0.007996 0.040871 0.028769 0.083690 0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554997 16.985845 0.021996 -0.600975 22.008370 -1.611995 19.670777 0.000000 10 Zn 7.640103 6.875092 30.947979 0.984027 81.083327 0.16755772E+04 0.52086335E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059102 0.472170 0.417300 -1.127114 -0.020694 0.004969 0.015733 0.026466 -0.020357 -0.042568 0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 -2.273193 2.241357 18.097649 -0.877538 17.391152 -0.000000 11 Zn 7.649314 17.025544 5.069886 0.926371 90.771899 0.18100670E+04 0.57435812E+05 16.888378 14.210785 0.015221 1.867776 0.998893 46.531834 129.133126 0.461366 0.418382 -1.124969 -0.002977 -0.059833 0.025408 0.065073 0.049122 -0.037900 -0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526751 23.113321 0.037850 5.630038 15.728022 1.104657 22.738911 0.000001 12 Zn 9.515209 4.676318 29.505813 1.015026 82.746174 0.16014265E+04 0.49310456E+05 16.062745 13.497957 0.127057 1.913377 0.999484 44.600691 122.148358 0.466245 0.426639 -1.118866 0.032367 -0.085362 0.034812 0.097705 -0.117679 0.002109 0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151117 23.765693 5.344419 1.639353 19.112743 0.659096 14.574916 -0.000001 13 Zn 1.718847 17.766969 11.627548 0.952407 87.424262 0.17677404E+04 0.55726732E+05 16.505981 14.057775 0.002291 1.875394 0.998453 45.672997 126.075450 0.463463 0.419224 -1.125113 0.039484 0.006896 -0.007996 0.040871 -0.028769 -0.083690 0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554997 16.985845 -0.021996 0.600975 22.008370 -1.611995 19.670777 0.000000 14 Zn 16.014103 5.383908 18.988521 0.984027 81.083326 0.16755772E+04 0.52086334E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059101 0.472170 0.417300 -1.127114 -0.020694 -0.004969 -0.015733 0.026466 0.020357 0.042568 0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186650 19.071151 2.273193 -2.241357 18.097648 -0.877538 17.391152 -0.000000 15 Zn 16.023314 19.751456 11.575614 0.926371 90.771900 0.18100670E+04 0.57435813E+05 16.888379 14.210785 0.015221 1.867776 0.998893 46.531834 129.133128 0.461366 0.418382 -1.124969 -0.002977 0.059833 -0.025408 0.065073 -0.049122 0.037900 -0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526752 23.113321 -0.037850 -5.630038 15.728023 1.104657 22.738911 0.000001 16 Zn 1.141209 7.582682 20.430687 1.015026 82.746173 0.16014264E+04 0.49310454E+05 16.062745 13.497957 0.127057 1.913377 0.999484 44.600691 122.148357 0.466245 0.426639 -1.118866 0.032367 0.085362 -0.034812 0.097705 0.117679 -0.002109 0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151117 23.765692 -5.344419 -1.639352 19.112743 0.659096 14.574916 -0.000001 17 Zn 1.718847 5.507969 5.017952 0.952407 87.424260 0.17677403E+04 0.55726730E+05 16.505980 14.057776 0.002291 1.875394 0.998453 45.672996 126.075448 0.463463 0.419224 -1.125113 0.039484 0.006896 0.007996 0.040871 -0.028769 0.083690 -0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554997 16.985845 -0.021996 -0.600975 22.008370 1.611995 19.670777 0.000000 18 Zn 16.014103 17.642908 30.947979 0.984027 81.083327 0.16755772E+04 0.52086335E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059102 0.472170 0.417300 -1.127114 -0.020694 -0.004969 0.015733 0.026466 0.020357 -0.042568 -0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 2.273193 2.241357 18.097648 0.877538 17.391152 -0.000000 19 Zn 16.023314 7.492456 5.069886 0.926371 90.771900 0.18100670E+04 0.57435811E+05 16.888378 14.210785 0.015221 1.867776 0.998893 46.531834 129.133126 0.461366 0.418382 -1.124969 -0.002977 0.059833 0.025408 0.065073 -0.049122 -0.037900 0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526751 23.113321 -0.037850 5.630038 15.728022 -1.104657 22.738911 0.000001 20 Zn 1.141209 19.841682 29.505813 1.015026 82.746170 0.16014264E+04 0.49310452E+05 16.062745 13.497956 0.127057 1.913377 0.999484 44.600690 122.148354 0.466245 0.426639 -1.118866 0.032367 0.085362 0.034812 0.097705 0.117679 0.002109 -0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151117 23.765692 -5.344419 1.639352 19.112743 -0.659096 14.574916 -0.000001 21 Zn 10.092847 6.751031 11.627548 0.952407 87.424260 0.17677404E+04 0.55726731E+05 16.505981 14.057776 0.002291 1.875394 0.998453 45.672996 126.075449 0.463463 0.419224 -1.125113 0.039484 -0.006896 -0.007996 0.040871 0.028769 -0.083690 -0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554997 16.985845 0.021996 0.600975 22.008370 1.611995 19.670778 0.000000 22 Zn 7.640103 19.134092 18.988521 0.984027 81.083327 0.16755772E+04 0.52086336E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059103 0.472170 0.417300 -1.127114 -0.020694 0.004969 -0.015733 0.026466 -0.020357 0.042568 -0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 -2.273193 -2.241357 18.097649 0.877539 17.391153 -0.000000 23 Zn 7.649314 4.766544 11.575614 0.926371 90.771899 0.18100670E+04 0.57435810E+05 16.888378 14.210785 0.015221 1.867776 0.998893 46.531834 129.133125 0.461366 0.418382 -1.124969 -0.002977 -0.059833 -0.025408 0.065073 0.049122 0.037900 0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526751 23.113321 0.037850 -5.630038 15.728022 -1.104657 22.738910 0.000001 24 Zn 9.515209 16.935318 20.430687 1.015026 82.746170 0.16014264E+04 0.49310452E+05 16.062744 13.497956 0.127057 1.913377 0.999484 44.600691 122.148355 0.466245 0.426639 -1.118866 0.032367 -0.085362 -0.034812 0.097705 -0.117679 -0.002109 -0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151116 23.765691 5.344419 -1.639352 19.112742 -0.659096 14.574915 -0.000001 25 Zn 6.655153 5.507969 28.273048 0.952407 87.424260 0.17677404E+04 0.55726731E+05 16.505981 14.057776 0.002291 1.875394 0.998453 45.672996 126.075449 0.463463 0.419224 -1.125113 -0.039484 0.006896 -0.007996 0.040871 0.028769 0.083690 0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554997 16.985845 0.021996 -0.600975 22.008370 -1.611995 19.670777 0.000000 26 Zn 9.107897 17.642908 2.343021 0.984027 81.083327 0.16755772E+04 0.52086335E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059102 0.472170 0.417300 -1.127114 0.020694 -0.004969 -0.015733 0.026466 -0.020357 -0.042568 0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 -2.273193 2.241357 18.097648 -0.877538 17.391152 -0.000000 27 Zn 9.098686 7.492456 28.221114 0.926371 90.771897 0.18100669E+04 0.57435810E+05 16.888378 14.210785 0.015221 1.867776 0.998893 46.531833 129.133124 0.461366 0.418382 -1.124969 0.002977 0.059833 -0.025408 0.065073 0.049122 -0.037900 -0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526751 23.113321 0.037850 5.630038 15.728022 1.104657 22.738911 0.000001 28 Zn 7.232791 19.841682 3.785187 1.015026 82.746171 0.16014264E+04 0.49310453E+05 16.062745 13.497956 0.127057 1.913377 0.999484 44.600691 122.148356 0.466245 0.426639 -1.118866 -0.032367 0.085362 -0.034812 0.097705 -0.117679 0.002109 0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151117 23.765692 5.344419 1.639352 19.112743 0.659096 14.574915 -0.000001 29 Zn 15.029153 6.751031 21.663452 0.952407 87.424260 0.17677404E+04 0.55726731E+05 16.505981 14.057776 0.002291 1.875394 0.998453 45.672996 126.075449 0.463463 0.419224 -1.125113 -0.039484 -0.006896 0.007996 0.040871 -0.028769 -0.083690 0.010813 0.064538 0.019710 -0.070530 -0.037478 0.108007 19.554998 16.985845 -0.021996 0.600975 22.008370 -1.611995 19.670778 0.000000 30 Zn 0.733897 19.134092 14.302479 0.984027 81.083327 0.16755772E+04 0.52086335E+05 15.650709 13.654975 0.022574 1.892777 0.998182 44.620168 122.059102 0.472170 0.417300 -1.127114 0.020694 0.004969 0.015733 0.026466 0.020357 0.042568 0.044681 -0.019231 0.165970 -0.054307 -0.039170 0.093477 18.186651 19.071151 2.273193 -2.241357 18.097648 -0.877539 17.391152 -0.000000 31 Zn 0.724686 4.766544 21.715386 0.926371 90.771897 0.18100669E+04 0.57435810E+05 16.888378 14.210785 0.015221 1.867776 0.998893 46.531833 129.133124 0.461366 0.418382 -1.124969 0.002977 -0.059833 0.025408 0.065073 -0.049122 0.037900 -0.085367 -0.027842 0.014595 -0.078392 -0.042897 0.121289 20.526751 23.113321 -0.037850 -5.630038 15.728022 1.104657 22.738911 0.000001 32 Zn 15.606791 16.935318 12.860313 1.015026 82.746170 0.16014264E+04 0.49310451E+05 16.062744 13.497956 0.127057 1.913377 0.999484 44.600691 122.148355 0.466245 0.426639 -1.118866 -0.032367 -0.085362 0.034812 0.097705 0.117679 -0.002109 0.023168 -0.044364 -0.095743 -0.107415 -0.029911 0.137326 19.151116 23.765692 -5.344419 -1.639352 19.112742 0.659096 14.574915 -0.000001 33 H 13.946060 3.604146 0.203075 0.110865 1.092789 0.76927939E+01 0.74476061E+02 1.717485 1.592569 -1.041798 2.380845 0.997222 3.478373 9.539771 0.511717 1.236356 -0.718044 -0.021128 -0.008292 0.031007 0.038427 0.011239 -0.008448 -0.000356 0.004603 0.006460 -0.014306 -0.000134 0.014439 1.792326 1.793108 0.119488 -0.455585 1.394569 -0.057051 2.189302 -0.000001 34 H 13.192400 2.731305 31.479970 0.117649 1.135491 0.83812989E+01 0.82379814E+02 1.739099 1.650339 -0.815576 2.492482 0.999456 3.304607 8.946493 0.511364 1.218614 -0.725187 -0.029914 -0.020670 0.001607 0.036396 0.013796 -0.002319 0.001161 0.012010 0.016159 -0.017956 0.005361 0.012595 1.782018 2.054906 0.376120 -0.077537 1.681526 0.102186 1.609622 -0.000002 35 H 16.329300 4.388722 29.592370 0.117008 1.084892 0.80964279E+01 0.79432923E+02 1.720648 1.647256 -0.988702 2.407375 0.998623 3.435712 9.501484 0.496751 1.256782 -0.714742 0.021990 0.010144 -0.026578 0.035956 0.010504 -0.007091 -0.001344 0.009809 0.007025 -0.013285 -0.000989 0.014273 1.753007 1.592423 0.139250 -0.294296 1.481938 0.006089 2.184660 -0.000000 36 H 0.334960 5.259111 31.606475 0.116766 1.182878 0.87645010E+01 0.87824486E+02 1.830247 1.718546 -1.101776 2.360236 0.996456 3.549456 9.963192 0.483717 1.263649 -0.712828 0.034186 0.020116 0.000583 0.039670 0.008867 -0.000740 0.001599 0.020894 0.001602 -0.014180 0.000742 0.013438 1.889581 2.202244 0.557382 0.050618 1.876764 0.075132 1.589735 -0.000001 37 H 13.112009 2.900479 29.119638 0.104478 1.222378 0.97439864E+01 0.10072903E+03 1.915041 1.839492 -0.996287 2.392619 0.995969 3.769150 10.911054 0.454986 1.302238 -0.704193 -0.035171 0.003459 0.001633 0.035378 -0.000100 -0.001664 0.000224 0.013988 -0.012907 -0.004945 -0.004404 0.009349 1.986577 2.295345 -0.138168 -0.066834 1.862611 0.040422 1.801777 -0.000001 38 H 12.775374 0.782124 28.024364 0.119470 1.126231 0.82119636E+01 0.79514478E+02 1.664346 1.583265 -0.841505 2.482203 0.999389 3.172449 8.253642 0.552606 1.144699 -0.743940 -0.028678 0.009182 -0.018015 0.035090 -0.001450 0.013650 0.004006 -0.002708 -0.031654 -0.019436 0.007167 0.012268 1.688864 1.948337 -0.231990 0.297884 1.657767 -0.077777 1.460487 0.000000 39 H 13.279489 23.039565 27.867896 0.121190 1.143417 0.81316686E+01 0.78523522E+02 1.675288 1.568882 -0.908307 2.453683 0.998861 3.190402 8.282094 0.558797 1.135094 -0.745702 -0.027120 -0.023440 -0.020694 0.041391 0.003112 0.015105 0.004023 0.009023 -0.018894 -0.016166 -0.002316 0.018482 1.721527 1.701718 0.305854 0.276548 1.946233 0.280955 1.516630 -0.000000 40 H 16.662585 23.650063 29.948584 0.118397 1.119488 0.80060258E+01 0.77227826E+02 1.667361 1.568555 -0.935046 2.437903 0.998658 3.225868 8.447320 0.550979 1.152429 -0.740785 0.032536 -0.010570 0.020365 0.039813 0.000900 0.014698 0.002602 0.009598 -0.017781 -0.015512 -0.001863 0.017374 1.709229 1.913910 -0.365708 0.301711 1.776642 -0.148314 1.437134 -0.000002 41 H 16.160145 1.392622 30.105051 0.117665 1.151095 0.85090473E+01 0.83914489E+02 1.743991 1.652491 -0.998161 2.402464 0.998602 3.372858 9.133023 0.516085 1.203451 -0.727789 0.026126 0.016148 0.019453 0.036356 -0.000536 0.015848 0.000040 0.008511 -0.015859 -0.016180 -0.001614 0.017794 1.792122 1.635630 0.247488 0.240426 2.135396 0.343528 1.605340 -0.000002 42 H 16.220438 2.302240 27.395164 0.124172 1.145229 0.84100344E+01 0.83192898E+02 1.792467 1.685245 -1.394612 2.256324 0.996675 3.340807 9.239268 0.488943 1.266367 -0.714281 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5.572060 8.654854 16.442425 0.110865 1.092789 0.76927939E+01 0.74476061E+02 1.717485 1.592569 -1.041798 2.380845 0.997222 3.478373 9.539771 0.511717 1.236356 -0.718044 -0.021128 0.008292 -0.031007 0.038427 -0.011239 0.008448 -0.000356 0.004603 0.006460 -0.014306 -0.000134 0.014439 1.792326 1.793108 -0.119488 0.455585 1.394569 -0.057051 2.189302 -0.000001 60 H 4.818400 9.527695 18.456530 0.117649 1.135491 0.83812989E+01 0.82379814E+02 1.739099 1.650339 -0.815576 2.492482 0.999456 3.304607 8.946493 0.511364 1.218614 -0.725187 -0.029914 0.020670 -0.001607 0.036396 -0.013796 0.002319 0.001161 0.012010 0.016159 -0.017956 0.005361 0.012595 1.782018 2.054906 -0.376120 0.077537 1.681526 0.102186 1.609622 -0.000002 61 H 7.955300 7.870278 20.344130 0.117008 1.084892 0.80964281E+01 0.79432923E+02 1.720647 1.647256 -0.988702 2.407375 0.998623 3.435712 9.501483 0.496751 1.256782 -0.714742 0.021990 -0.010144 0.026578 0.035956 -0.010504 0.007092 -0.001344 0.009809 0.007025 -0.013285 -0.000989 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10.244752 19.577623 15.620137 0.115209 1.050710 0.78074363E+01 0.76547436E+02 1.734707 1.656366 -1.073116 2.370892 0.996838 3.569754 10.144491 0.474076 1.317758 -0.700397 -0.011383 -0.011573 0.032095 0.035966 -0.010100 -0.004065 -0.006789 0.007209 0.024570 -0.017267 0.006553 0.010714 1.759732 1.608657 0.026683 -0.297858 1.617809 -0.268780 2.052729 0.000000 129 H 16.644162 8.978492 8.875381 0.113568 1.108443 0.78786241E+01 0.75249716E+02 1.617334 1.525132 -0.890498 2.455147 0.999017 3.168743 8.099231 0.579236 1.107123 -0.752675 -0.034035 0.013682 -0.013242 0.038999 -0.013368 0.004544 0.003630 0.010299 -0.021906 -0.014833 -0.003261 0.018094 1.652986 1.821676 -0.174428 0.407035 1.370607 -0.026323 1.766675 0.000001 130 H 2.922526 6.411457 9.081785 0.118279 1.128768 0.82993421E+01 0.81092211E+02 1.704745 1.620571 -0.896731 2.458210 0.998933 3.276175 8.743599 0.528259 1.186652 -0.732559 0.020026 -0.034126 -0.011937 0.041329 -0.013734 0.003842 0.005123 -0.002893 -0.017768 -0.015150 -0.001693 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-1.150103 -0.006206 0.024164 0.016107 0.029695 0.017545 -0.009738 0.054546 0.044372 -0.064371 -0.074607 0.030923 0.043684 9.103388 5.524593 1.787236 1.015978 13.822171 2.661201 7.963398 0.000000 689 O 14.071335 5.340266 18.930594 -0.571400 33.875631 0.46837613E+03 0.10862425E+05 8.229870 6.592551 0.581984 2.243796 0.998610 26.950798 69.257604 0.758980 0.347971 -1.149553 -0.028100 0.008254 0.013433 0.032221 -0.029926 -0.044668 -0.030651 0.002465 -0.050750 -0.072821 0.028090 0.044731 9.840300 16.802280 0.742921 -3.366258 5.246476 0.456542 7.472142 -0.000001 690 O 13.366746 5.979450 20.919731 -0.557658 33.096799 0.46253371E+03 0.10677306E+05 8.069880 6.524279 0.541150 2.231217 0.998553 26.752914 68.254912 0.768838 0.345106 -1.153659 -0.005484 -0.005068 -0.021459 0.022721 -0.008536 0.046696 0.018635 -0.086934 0.083705 -0.080177 0.024194 0.055983 9.447840 10.146326 3.043559 4.030686 7.283256 3.715944 10.913936 0.000000 691 O 14.999509 18.280866 26.443707 -0.553627 34.034968 0.46071106E+03 0.10636485E+05 8.277070 6.531146 0.508597 2.221529 0.998104 26.802884 68.633691 0.764109 0.347201 -1.150643 -0.000762 -0.019863 -0.012941 0.023720 -0.011913 -0.064361 0.018058 -0.048035 -0.051831 -0.080880 0.017971 0.062909 9.919386 6.312066 -1.968718 -1.612265 9.090494 5.330954 14.355597 0.000001 692 O 16.699431 16.849015 26.458688 -0.553026 35.446574 0.45477532E+03 0.10459326E+05 8.518914 6.468067 0.535669 2.235224 0.998147 26.585310 67.816324 0.771997 0.344972 -1.153174 -0.022170 -0.006034 -0.012206 0.026017 0.000262 0.025582 -0.056700 0.050252 -0.051389 -0.076664 0.020648 0.056016 10.908027 10.532973 -1.243702 6.872991 5.742000 -0.707950 16.449107 0.000002 693 O 2.828737 6.391843 20.209634 -0.574606 38.977257 0.58397121E+03 0.14296635E+05 9.089911 7.431088 0.534083 2.210895 0.998639 28.000777 73.686449 0.705536 0.354605 -1.145296 0.020810 -0.040476 -0.029046 0.053991 -0.004639 0.052822 -0.003519 -0.067015 -0.020962 -0.072581 0.030593 0.041988 10.595987 13.612699 -4.804956 1.174907 11.350675 -1.896556 6.824588 -0.000000 694 O 2.649534 4.699855 21.648804 -0.525424 30.536232 0.42391663E+03 0.95980424E+04 7.673407 6.256699 0.525718 2.235828 0.998530 26.277192 66.920979 0.781200 0.346291 -1.149889 0.025359 -0.005379 0.000179 0.025924 0.067435 -0.010095 -0.012054 0.040403 0.101565 -0.087434 0.025582 0.061852 8.964639 13.096467 1.789919 -3.764808 5.906425 -1.436882 7.891024 0.000002 695 O 16.553891 6.119448 20.666720 -1.027301 58.303016 0.13119533E+04 0.39180490E+05 11.335078 10.607823 -0.067541 1.895346 0.998620 37.732481 108.380354 0.637660 0.321637 -1.177836 -0.024052 -0.008594 -0.022277 0.033892 -0.007109 -0.007595 -0.017924 -0.005609 -0.026000 -0.024411 0.005367 0.019044 12.485866 13.125176 -0.388869 -0.612706 12.137679 0.430101 12.194741 -0.000001 696 O 16.309202 9.007668 20.463645 -0.573335 38.395376 0.50131966E+03 0.11837080E+05 9.046392 6.875116 0.447173 2.187397 0.998685 27.446463 71.391390 0.733668 0.353571 -1.143873 -0.059191 0.004087 -0.031298 0.067081 -0.014182 0.026243 0.039241 0.067838 0.105589 -0.072622 0.012778 0.059844 11.267170 12.130134 -6.280357 -3.930685 14.078281 3.120788 7.593094 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000014 The total net atomic charge of the unit cell is 0.000006 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= 822636 The rms potential error without charges in kcal/mol is= 4.76380 The rms potential error with partial charges in kcal/mol is= 1.35200 The RRMSE value at monopole order= 0.28381 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.35649 The RRMSE value at monopole order with cloud penetration is= 0.28475 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43443 The RRMSE value at dipole order= 0.09119 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42758 The RRMSE value at dipole order with cloud penetration= 0.08976 ****************************************************** 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.