648 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.884400 0.000000 0.000000 }, { 0.000000 28.357900 0.000000 }, { 0.000000 0.000000 44.812500 }] Zn 1.989912 1.441716 26.070120 0.446372 Zn 1.720555 14.739869 26.189321 0.464670 Zn 2.326887 6.808165 14.183604 0.465259 Zn 11.894488 12.737234 3.663870 0.446371 Zn 12.163845 27.796981 3.783071 0.464670 Zn 11.557513 7.370785 36.589854 0.465261 Zn 8.932112 26.916184 41.148630 0.446372 Zn 8.662755 13.618031 41.029429 0.464669 Zn 9.269087 21.549735 8.222646 0.465261 Zn 4.952288 15.620666 18.742380 0.446371 Zn 5.221645 0.560919 18.623179 0.464670 Zn 4.615313 20.987115 30.628896 0.465259 Zn 11.894488 26.916184 18.742380 0.446371 Zn 12.163845 13.618031 18.623179 0.464670 Zn 11.557513 21.549735 30.628896 0.465259 Zn 1.989912 15.620666 41.148630 0.446372 Zn 1.720555 0.560919 41.029429 0.464669 Zn 2.326887 20.987115 8.222646 0.465261 Zn 4.952288 1.441716 3.663870 0.446371 Zn 5.221645 14.739869 3.783071 0.464670 Zn 4.615313 6.808165 36.589854 0.465261 Zn 8.932112 12.737234 26.070120 0.446372 Zn 8.662755 27.796981 26.189321 0.464670 Zn 9.269087 7.370785 14.183604 0.465259 H 7.190731 1.054914 20.860219 0.085036 H 9.312267 1.874457 21.173906 0.118983 H 7.330963 2.070127 17.069081 0.090034 H 9.476103 2.889670 17.279700 0.135008 H 13.331801 6.255753 14.900156 0.084178 H 12.086370 5.152630 16.513406 0.124376 H 2.803260 5.141287 16.562700 0.092330 H 1.661963 4.032493 18.252131 0.127198 H 2.731061 2.206245 23.230800 0.090255 H 1.692508 2.756388 21.245606 0.136193 H 13.208230 0.941482 24.763387 0.092445 H 12.086370 1.505804 22.818525 0.120443 H 0.924701 2.475645 28.671037 0.099033 H 0.542880 4.443683 29.777906 0.133654 H 1.795253 4.412489 25.336987 0.098109 H 1.384275 6.454258 26.367675 0.132984 H 1.471746 11.805394 25.471425 0.084964 H 1.206554 9.746610 26.479706 0.128770 H 0.870552 13.654329 28.881656 0.101482 H 0.558153 11.640918 29.966119 0.134559 H 12.361281 9.556612 34.711762 0.101989 H 13.208230 9.837356 32.601094 0.134932 H 13.092989 5.697102 34.617656 0.095171 H 0.040265 5.861578 32.439769 0.133653 H 6.693669 13.124036 43.266469 0.085036 H 4.572133 12.304493 43.580156 0.118983 H 6.553437 12.108823 39.475331 0.090037 H 4.408297 11.289280 39.685950 0.135010 H 0.552599 7.923197 37.306406 0.084180 H 1.798030 9.026320 38.919656 0.124376 H 11.081140 9.037663 38.968950 0.092330 H 12.222437 10.146457 40.658381 0.127197 H 11.153339 11.972705 0.824550 0.090256 H 12.191892 11.422562 43.651856 0.136195 H 0.676170 13.237468 2.357137 0.092445 H 1.798030 12.673146 0.412275 0.120443 H 12.959699 11.703305 6.264787 0.099032 H 13.341520 9.735267 7.371656 0.133654 H 12.089147 9.766461 2.930737 0.098107 H 12.500125 7.724692 3.961425 0.132983 H 12.412654 2.373556 3.065175 0.084963 H 12.677846 4.432340 4.073456 0.128769 H 13.013848 0.524621 6.475406 0.101484 H 13.326247 2.538032 7.559869 0.134561 H 1.523119 4.622338 12.305512 0.101991 H 0.676170 4.341594 10.194844 0.134932 H 0.791411 8.481848 12.211406 0.095170 H 13.844135 8.317372 10.033519 0.133651 H 0.248531 27.302986 1.546031 0.085035 H 2.370067 26.483443 1.232344 0.118983 H 0.388763 26.287773 5.337169 0.090037 H 2.533903 25.468230 5.126550 0.135010 H 6.389601 22.102147 7.506094 0.084180 H 5.144170 23.205270 5.892844 0.124376 H 9.745460 23.216613 5.843550 0.092330 H 8.604163 24.325407 4.154119 0.127197 H 9.673261 26.151655 43.987950 0.090256 H 8.634708 25.601512 1.160644 0.136195 H 6.266030 27.416418 42.455362 0.092446 H 5.144170 26.852096 44.400225 0.120443 H 7.866901 25.882255 38.547713 0.099032 H 7.485080 23.914217 37.440844 0.133654 H 8.737453 23.945411 41.881762 0.098108 H 8.326475 21.903642 40.851075 0.132982 H 8.413946 16.552506 41.747325 0.084963 H 8.148754 18.611290 40.739044 0.128769 H 7.812752 14.703571 38.337094 0.101484 H 7.500353 16.716982 37.252631 0.134561 H 5.419081 18.801288 32.506988 0.101991 H 6.266030 18.520544 34.617656 0.134932 H 6.150789 22.660798 32.601094 0.095171 H 6.982465 22.496322 34.778981 0.133652 H 13.635869 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0.118983 H 7.330963 16.249077 5.337169 0.090037 H 9.476103 17.068620 5.126550 0.135010 H 13.331801 20.434703 7.506094 0.084180 H 12.086370 19.331580 5.892844 0.124376 H 2.803260 19.320237 5.843550 0.092330 H 1.661963 18.211443 4.154119 0.127197 H 2.731061 16.385195 43.987950 0.090256 H 1.692508 16.935338 1.160644 0.136195 H 13.208230 15.120432 42.455362 0.092446 H 12.086370 15.684754 44.400225 0.120443 H 0.924701 16.654595 38.547713 0.099032 H 0.542880 18.622633 37.440844 0.133654 H 1.795253 18.591439 41.881762 0.098108 H 1.384275 20.633208 40.851075 0.132982 H 1.471746 25.984344 41.747325 0.084963 H 1.206554 23.925560 40.739044 0.128769 H 0.870552 27.833279 38.337094 0.101484 H 0.558153 25.819868 37.252631 0.134561 H 12.361281 23.735562 32.506988 0.101991 H 13.208230 24.016306 34.617656 0.134932 H 13.092989 19.876052 32.601094 0.095171 H 0.040265 20.040528 34.778981 0.133652 H 13.635869 1.054914 43.266469 0.085036 H 11.514333 1.874457 43.580156 0.118983 H 13.495637 2.070127 39.475331 0.090037 H 11.350497 2.889670 39.685950 0.135010 H 7.494799 6.255753 37.306406 0.084180 H 8.740230 5.152630 38.919656 0.124376 H 4.138940 5.141287 38.968950 0.092330 H 5.280237 4.032493 40.658381 0.127197 H 4.211139 2.206245 0.824550 0.090256 H 5.249692 2.756388 43.651856 0.136195 H 7.618370 0.941482 2.357137 0.092445 H 8.740230 1.505804 0.412275 0.120443 H 6.017499 2.475645 6.264787 0.099032 H 6.399320 4.443683 7.371656 0.133654 H 5.146947 4.412489 2.930737 0.098107 H 5.557925 6.454258 3.961425 0.132983 H 5.470454 11.805394 3.065175 0.084963 H 5.735646 9.746610 4.073456 0.128769 H 6.071648 13.654329 6.475406 0.101484 H 6.384047 11.640918 7.559869 0.134561 H 8.465319 9.556612 12.305512 0.101991 H 7.618370 9.837356 10.194844 0.134932 H 7.733611 5.697102 12.211406 0.095170 H 6.901935 5.861578 10.033519 0.133651 H 0.248531 13.124036 20.860219 0.085036 H 2.370067 12.304493 21.173906 0.118983 H 0.388763 12.108823 17.069081 0.090034 H 2.533903 11.289280 17.279700 0.135008 H 6.389601 7.923197 14.900156 0.084178 H 5.144170 9.026320 16.513406 0.124376 H 9.745460 9.037663 16.562700 0.092330 H 8.604163 10.146457 18.252131 0.127198 H 9.673261 11.972705 23.230800 0.090255 H 8.634708 11.422562 21.245606 0.136193 H 6.266030 13.237468 24.763387 0.092445 H 5.144170 12.673146 22.818525 0.120443 H 7.866901 11.703305 28.671037 0.099033 H 7.485080 9.735267 29.777906 0.133654 H 8.737453 9.766461 25.336987 0.098109 H 8.326475 7.724692 26.367675 0.132984 H 8.413946 2.373556 25.471425 0.084964 H 8.148754 4.432340 26.479706 0.128770 H 7.812752 0.524621 28.881656 0.101482 H 7.500353 2.538032 29.966119 0.134559 H 5.419081 4.622338 34.711762 0.101989 H 6.266030 4.341594 32.601094 0.134932 H 6.150789 8.481848 34.617656 0.095171 H 6.982465 8.317372 32.439769 0.133653 C 7.660023 1.426402 20.119916 0.100443 C 8.923504 1.897144 20.308577 -0.144389 C 7.755826 2.019082 17.916486 0.090650 C 9.027637 2.501167 18.021795 -0.132042 C 9.632997 2.399078 19.262653 0.064533 C 11.064478 2.801761 19.416360 0.368658 C 13.787209 5.785012 15.586684 0.098608 C 13.036063 5.135616 16.548808 -0.136993 C 1.852179 5.141287 16.555082 0.095539 C 1.180174 4.477712 17.565156 -0.140061 C 13.684465 4.469205 17.557986 0.063609 C 12.949980 3.743243 18.629004 0.377839 C 1.792476 2.081470 23.154171 0.080102 C 1.182951 2.416093 21.971569 -0.148234 C 13.688630 1.347000 24.050869 0.085007 C 13.018013 1.678788 22.892017 -0.146872 C 13.685853 2.248781 21.849679 0.070564 C 12.977749 2.682657 20.634812 0.366677 C 1.032999 3.292352 28.201402 0.093106 C 0.802518 4.463533 28.862835 -0.139764 C 1.535615 4.420997 26.252059 0.086542 C 1.302357 5.646058 26.860164 -0.154320 C 0.944139 5.671580 28.214846 0.055662 C 0.741427 6.933507 28.935879 0.369487 C 1.310687 11.779872 26.406214 0.109334 C 1.139909 10.540631 26.997739 -0.151345 C 0.956635 12.848964 28.388719 0.094406 C 0.765030 11.652261 29.039844 -0.144696 C 0.873329 10.475408 28.350628 0.055601 C 0.692832 9.173781 29.017438 0.377241 C 12.679234 8.796621 34.239439 0.088525 C 13.174907 8.972440 32.989618 -0.153760 C 13.095766 6.545003 34.187008 0.110378 C 13.605324 6.635749 32.890582 -0.152513 C 13.637258 7.852303 32.284269 0.052751 C 0.198547 7.968570 30.832344 0.372458 C 6.224377 12.752548 42.526166 0.100444 C 4.960896 12.281806 42.714827 -0.144389 C 6.128574 12.159868 40.322736 0.090652 C 4.856763 11.677783 40.428045 -0.132041 C 4.251403 11.779872 41.668903 0.064533 C 2.819922 11.377189 41.822610 0.368658 C 0.097191 8.393938 37.992934 0.098610 C 0.848337 9.043334 38.955058 -0.136993 C 12.032221 9.037663 38.961332 0.095539 C 12.704226 9.701238 39.971406 -0.140063 C 0.199935 9.709745 39.964236 0.063607 C 0.934420 10.435707 41.035254 0.377840 C 12.091924 12.097480 0.747921 0.080102 C 12.701449 11.762857 44.377819 -0.148234 C 0.195770 12.831950 1.644619 0.085008 C 0.866387 12.500162 0.485767 -0.146871 C 0.198547 11.930169 44.255929 0.070563 C 0.906651 11.496293 43.041062 0.366678 C 12.851401 10.886598 5.795152 0.093105 C 13.081882 9.715417 6.456585 -0.139763 C 12.348785 9.757953 3.845809 0.086540 C 12.582043 8.532892 4.453914 -0.154321 C 12.940261 8.507370 5.808596 0.055662 C 13.142973 7.245443 6.529629 0.369486 C 12.573713 2.399078 3.999964 0.109333 C 12.744491 3.638319 4.591489 -0.151345 C 12.927765 1.329986 5.982469 0.094406 C 13.119370 2.526689 6.633594 -0.144696 C 13.011071 3.703542 5.944378 0.055603 C 13.191568 5.005169 6.611188 0.377239 C 1.205166 5.382329 11.833189 0.088527 C 0.709493 5.206510 10.583368 -0.153759 C 0.788634 7.633947 11.780758 0.110379 C 0.279076 7.543201 10.484332 -0.152513 C 0.247142 6.326647 9.878019 0.052750 C 13.685853 6.210380 8.426094 0.372459 C 0.717823 26.931498 2.286334 0.100444 C 1.981304 26.460756 2.097673 -0.144389 C 0.813626 26.338818 4.489764 0.090652 C 2.085437 25.856733 4.384455 -0.132041 C 2.690797 25.958822 3.143597 0.064533 C 4.122278 25.556139 2.989890 0.368658 C 6.845009 22.572888 6.819566 0.098609 C 6.093863 23.222284 5.857442 -0.136993 C 8.794379 23.216613 5.851168 0.095539 C 8.122374 23.880188 4.841094 -0.140062 C 6.742265 23.888695 4.848264 0.063607 C 6.007780 24.614657 3.777246 0.377840 C 8.734676 26.276430 44.064579 0.080102 C 8.125151 25.941807 0.434681 -0.148233 C 6.746430 27.010900 43.167881 0.085007 C 6.075813 26.679112 44.326732 -0.146871 C 6.743653 26.109119 0.556571 0.070565 C 6.035549 25.675243 1.771438 0.366677 C 7.975199 25.065548 39.017347 0.093105 C 7.744718 23.894367 38.355915 -0.139763 C 8.477815 23.936903 40.966691 0.086541 C 8.244557 22.711842 40.358586 -0.154321 C 7.886339 22.686320 39.003904 0.055662 C 7.683627 21.424393 38.282871 0.369485 C 8.252887 16.578028 40.812536 0.109333 C 8.082109 17.817269 40.221011 -0.151345 C 7.898835 15.508936 38.830031 0.094406 C 7.707230 16.705639 38.178906 -0.144696 C 7.815529 17.882492 38.868122 0.055603 C 7.635032 19.184119 38.201312 0.377239 C 5.737034 19.561279 32.979311 0.088527 C 6.232707 19.385460 34.229132 -0.153759 C 6.153566 21.812897 33.031742 0.110379 C 6.663124 21.722151 34.328167 -0.152513 C 6.695058 20.505597 34.934481 0.052751 C 7.140747 20.389330 36.386406 0.372459 C 13.166577 15.605352 24.692584 0.100443 C 11.903096 16.076094 24.503923 -0.144389 C 13.070774 16.198032 26.896014 0.090650 C 11.798963 16.680117 26.790705 -0.132043 C 11.193603 16.578028 25.549847 0.064532 C 9.762122 16.980711 25.396140 0.368658 C 7.039391 19.963962 29.225816 0.098608 C 7.790537 19.314566 28.263692 -0.136994 C 5.090021 19.320237 28.257418 0.095539 C 5.762026 18.656662 27.247344 -0.140061 C 7.142135 18.648155 27.254514 0.063609 C 7.876620 17.922193 26.183496 0.377839 C 5.149724 16.260420 21.658329 0.080101 C 5.759249 16.595043 22.840931 -0.148234 C 7.137970 15.525950 20.761631 0.085007 C 7.808587 15.857738 21.920482 -0.146871 C 7.140747 16.427731 22.962821 0.070563 C 7.848851 16.861607 24.177688 0.366678 C 5.909201 17.471302 16.611097 0.093106 C 6.139682 18.642483 15.949665 -0.139764 C 5.406585 18.599947 18.560441 0.086542 C 5.639843 19.825008 17.952336 -0.154320 C 5.998061 19.850530 16.597654 0.055662 C 6.200773 21.112457 15.876621 0.369487 C 5.631513 25.958822 18.406286 0.109334 C 5.802291 24.719581 17.814761 -0.151345 C 5.985565 27.027914 16.423781 0.094407 C 6.177170 25.831211 15.772656 -0.144696 C 6.068871 24.654358 16.461872 0.055601 C 6.249368 23.352731 15.795062 0.377241 C 8.147366 22.975571 10.573061 0.088526 C 7.651693 23.151390 11.822882 -0.153760 C 7.730834 20.723953 10.625492 0.110379 C 7.221276 20.814699 11.921917 -0.152513 C 7.189342 22.031253 12.528231 0.052751 C 6.743653 22.147520 13.980156 0.372459 C 6.224377 26.931498 24.692584 0.100443 C 4.960896 26.460756 24.503923 -0.144389 C 6.128574 26.338818 26.896014 0.090650 C 4.856763 25.856733 26.790705 -0.132043 C 4.251403 25.958822 25.549847 0.064532 C 2.819922 25.556139 25.396140 0.368658 C 0.097191 22.572888 29.225816 0.098608 C 0.848337 23.222284 28.263692 -0.136994 C 12.032221 23.216613 28.257418 0.095539 C 12.704226 23.880188 27.247344 -0.140061 C 0.199935 23.888695 27.254514 0.063609 C 0.934420 24.614657 26.183496 0.377839 C 12.091924 26.276430 21.658329 0.080101 C 12.701449 25.941807 22.840931 -0.148234 C 0.195770 27.010900 20.761631 0.085007 C 0.866387 26.679112 21.920482 -0.146871 C 0.198547 26.109119 22.962821 0.070563 C 0.906651 25.675243 24.177688 0.366678 C 12.851401 25.065548 16.611097 0.093106 C 13.081882 23.894367 15.949665 -0.139764 C 12.348785 23.936903 18.560441 0.086542 C 12.582043 22.711842 17.952336 -0.154320 C 12.940261 22.686320 16.597654 0.055662 C 13.142973 21.424393 15.876621 0.369487 C 12.573713 16.578028 18.406286 0.109334 C 12.744491 17.817269 17.814761 -0.151345 C 12.927765 15.508936 16.423781 0.094407 C 13.119370 16.705639 15.772656 -0.144696 C 13.011071 17.882492 16.461872 0.055601 C 13.191568 19.184119 15.795062 0.377241 C 1.205166 19.561279 10.573061 0.088526 C 0.709493 19.385460 11.822882 -0.153760 C 0.788634 21.812897 10.625492 0.110379 C 0.279076 21.722151 11.921917 -0.152513 C 0.247142 20.505597 12.528231 0.052751 C 13.685853 20.389330 13.980156 0.372459 C 7.660023 15.605352 2.286334 0.100444 C 8.923504 16.076094 2.097673 -0.144389 C 7.755826 16.198032 4.489764 0.090652 C 9.027637 16.680117 4.384455 -0.132041 C 9.632997 16.578028 3.143597 0.064533 C 11.064478 16.980711 2.989890 0.368658 C 13.787209 19.963962 6.819566 0.098609 C 13.036063 19.314566 5.857442 -0.136993 C 1.852179 19.320237 5.851168 0.095539 C 1.180174 18.656662 4.841094 -0.140062 C 13.684465 18.648155 4.848264 0.063607 C 12.949980 17.922193 3.777246 0.377840 C 1.792476 16.260420 44.064579 0.080103 C 1.182951 16.595043 0.434681 -0.148233 C 13.688630 15.525950 43.167881 0.085007 C 13.018013 15.857738 44.326732 -0.146871 C 13.685853 16.427731 0.556571 0.070565 C 12.977749 16.861607 1.771438 0.366677 C 1.032999 17.471302 39.017347 0.093105 C 0.802518 18.642483 38.355915 -0.139763 C 1.535615 18.599947 40.966691 0.086541 C 1.302357 19.825008 40.358586 -0.154321 C 0.944139 19.850530 39.003904 0.055662 C 0.741427 21.112457 38.282871 0.369485 C 1.310687 25.958822 40.812536 0.109333 C 1.139909 24.719581 40.221011 -0.151345 C 0.956635 27.027914 38.830031 0.094406 C 0.765030 25.831211 38.178906 -0.144696 C 0.873329 24.654358 38.868122 0.055603 C 0.692832 23.352731 38.201312 0.377239 C 12.679234 22.975571 32.979311 0.088527 C 13.174907 23.151390 34.229132 -0.153759 C 13.095766 20.723953 33.031742 0.110379 C 13.605324 20.814699 34.328167 -0.152513 C 13.637258 22.031253 34.934481 0.052751 C 0.198547 22.147520 36.386406 0.372459 C 13.166577 1.426402 42.526166 0.100444 C 11.903096 1.897144 42.714827 -0.144389 C 13.070774 2.019082 40.322736 0.090652 C 11.798963 2.501167 40.428045 -0.132041 C 11.193603 2.399078 41.668903 0.064533 C 9.762122 2.801761 41.822610 0.368658 C 7.039391 5.785012 37.992934 0.098610 C 7.790537 5.135616 38.955058 -0.136993 C 5.090021 5.141287 38.961332 0.095539 C 5.762026 4.477712 39.971406 -0.140063 C 7.142135 4.469205 39.964236 0.063607 C 7.876620 3.743243 41.035254 0.377840 C 5.149724 2.081470 0.747921 0.080102 C 5.759249 2.416093 44.377819 -0.148234 C 7.137970 1.347000 1.644619 0.085008 C 7.808587 1.678788 0.485767 -0.146871 C 7.140747 2.248781 44.255929 0.070564 C 7.848851 2.682657 43.041062 0.366678 C 5.909201 3.292352 5.795152 0.093105 C 6.139682 4.463533 6.456585 -0.139763 C 5.406585 4.420997 3.845809 0.086540 C 5.639843 5.646058 4.453914 -0.154321 C 5.998061 5.671580 5.808596 0.055662 C 6.200773 6.933507 6.529629 0.369486 C 5.631513 11.779872 3.999964 0.109333 C 5.802291 10.540631 4.591489 -0.151345 C 5.985565 12.848964 5.982469 0.094406 C 6.177170 11.652261 6.633594 -0.144696 C 6.068871 10.475408 5.944378 0.055603 C 6.249368 9.173781 6.611188 0.377239 C 8.147366 8.796621 11.833189 0.088527 C 7.651693 8.972440 10.583368 -0.153759 C 7.730834 6.545003 11.780758 0.110379 C 7.221276 6.635749 10.484332 -0.152513 C 7.189342 7.852303 9.878019 0.052750 C 6.743653 7.968570 8.426094 0.372459 C 0.717823 12.752548 20.119916 0.100443 C 1.981304 12.281806 20.308577 -0.144389 C 0.813626 12.159868 17.916486 0.090650 C 2.085437 11.677783 18.021795 -0.132042 C 2.690797 11.779872 19.262653 0.064533 C 4.122278 11.377189 19.416360 0.368658 C 6.845009 8.393938 15.586684 0.098608 C 6.093863 9.043334 16.548808 -0.136993 C 8.794379 9.037663 16.555082 0.095538 C 8.122374 9.701238 17.565156 -0.140061 C 6.742265 9.709745 17.557986 0.063609 C 6.007780 10.435707 18.629004 0.377839 C 8.734676 12.097480 23.154171 0.080102 C 8.125151 11.762857 21.971569 -0.148234 C 6.746430 12.831950 24.050869 0.085007 C 6.075813 12.500162 22.892017 -0.146872 C 6.743653 11.930169 21.849679 0.070564 C 6.035549 11.496293 20.634812 0.366677 C 7.975199 10.886598 28.201402 0.093106 C 7.744718 9.715417 28.862835 -0.139764 C 8.477815 9.757953 26.252059 0.086542 C 8.244557 8.532892 26.860164 -0.154320 C 7.886339 8.507370 28.214846 0.055662 C 7.683627 7.245443 28.935879 0.369487 C 8.252887 2.399078 26.406214 0.109334 C 8.082109 3.638319 26.997739 -0.151345 C 7.898835 1.329986 28.388719 0.094407 C 7.707230 2.526689 29.039844 -0.144696 C 7.815529 3.703542 28.350628 0.055601 C 7.635032 5.005169 29.017438 0.377241 C 5.737034 5.382329 34.239439 0.088525 C 6.232707 5.206510 32.989618 -0.153760 C 6.153566 7.633947 34.187008 0.110378 C 6.663124 7.543201 32.890582 -0.152513 C 6.695058 6.326647 32.284269 0.052751 C 7.140747 6.210380 30.832344 0.372458 I 0.774888 27.994635 27.388056 -0.438265 I 4.516734 1.611863 25.836199 -0.468760 I 2.701071 14.254666 23.869826 -0.446179 I 3.014581 16.068437 27.917739 -0.463115 I 2.356183 9.265944 14.859377 -0.465883 I 4.550890 5.586790 13.866780 -0.473783 I 13.109512 14.542215 4.981806 -0.438258 I 9.367666 12.567087 3.429949 -0.468761 I 11.183329 28.282184 1.463576 -0.446174 I 10.869819 26.468413 5.511489 -0.463107 I 11.528217 4.913006 37.265627 -0.465893 I 9.333510 8.592160 36.273030 -0.473789 I 7.717088 0.363265 39.830694 -0.438243 I 11.458934 26.746037 41.382551 -0.468758 I 9.643271 14.103234 43.348924 -0.446168 I 9.956781 12.289463 39.301011 -0.463110 I 9.298383 19.091956 7.546873 -0.465891 I 11.493090 22.771110 8.539470 -0.473789 I 6.167312 13.815685 17.424444 -0.438272 I 2.425466 15.790813 18.976301 -0.468761 I 4.241129 0.075716 20.942674 -0.446181 I 3.927619 1.889487 16.894761 -0.463113 I 4.586017 23.444894 29.953123 -0.465883 I 2.391310 19.765740 30.945720 -0.473782 I 13.109512 0.363265 17.424444 -0.438271 I 9.367666 26.746037 18.976301 -0.468761 I 11.183329 14.103234 20.942674 -0.446181 I 10.869819 12.289463 16.894761 -0.463113 I 11.528217 19.091956 29.953123 -0.465883 I 9.333510 22.771110 30.945720 -0.473782 I 0.774888 13.815685 39.830694 -0.438243 I 4.516734 15.790813 41.382551 -0.468758 I 2.701071 0.075716 43.348924 -0.446169 I 3.014581 1.889487 39.301011 -0.463110 I 2.356183 23.444894 7.546873 -0.465891 I 4.550890 19.765740 8.539470 -0.473788 I 6.167312 27.994635 4.981806 -0.438257 I 2.425466 1.611863 3.429949 -0.468760 I 4.241129 14.254666 1.463576 -0.446175 I 3.927619 16.068437 5.511489 -0.463107 I 4.586017 9.265944 37.265627 -0.465893 I 2.391310 5.586790 36.273030 -0.473789 I 7.717088 14.542215 27.388056 -0.438265 I 11.458934 12.567087 25.836199 -0.468760 I 9.643271 28.282184 23.869826 -0.446179 I 9.956781 26.468413 27.917739 -0.463115 I 9.298383 4.913006 14.859377 -0.465883 I 11.493090 8.592160 13.866780 -0.473783 N 7.061606 1.474611 18.930592 -0.175754 N 1.217662 5.779340 15.575032 -0.165672 N 1.121860 1.585207 24.205920 -0.173065 N 11.643458 3.524887 18.439447 -0.363846 N 13.660861 3.368919 19.708537 -0.387039 N 11.680946 2.367885 20.534880 -0.385636 N 1.412043 3.249815 26.891981 -0.161733 N 1.264869 12.922695 27.051962 -0.155170 N 12.615366 7.597081 34.847096 -0.159156 N 0.913594 8.082001 28.282961 -0.390068 N 0.342945 9.190795 30.325963 -0.379936 N 0.381821 6.805896 30.220206 -0.381767 N 6.822794 12.704339 41.336842 -0.175753 N 12.666738 8.399610 37.981282 -0.165670 N 12.762540 12.593743 1.799670 -0.173063 N 2.240942 10.654063 40.845697 -0.363844 N 0.223539 10.810031 42.114787 -0.387038 N 2.203454 11.811065 42.941130 -0.385636 N 12.472357 10.929135 4.485731 -0.161735 N 12.619531 1.256255 4.645712 -0.155172 N 1.269034 6.581869 12.440846 -0.159154 N 12.970806 6.096948 5.876711 -0.390070 N 13.541455 4.988155 7.919713 -0.379936 N 13.502579 7.373054 7.813956 -0.381766 N 0.119406 26.883289 3.475657 -0.175754 N 8.159862 22.578560 6.831217 -0.165670 N 8.064060 26.772693 43.012830 -0.173064 N 4.701258 24.833013 3.966802 -0.363844 N 6.718661 24.988981 2.697712 -0.387038 N 4.738746 25.990015 1.871370 -0.385636 N 8.354243 25.108085 40.326769 -0.161735 N 8.207069 15.435205 40.166788 -0.155172 N 5.673166 20.760819 32.371654 -0.159154 N 7.855794 20.275898 38.935789 -0.390069 N 7.285145 19.167105 36.892787 -0.379936 N 7.324021 21.552004 36.998544 -0.381766 N 13.764994 15.653561 25.881907 -0.175754 N 5.724538 19.958290 29.237467 -0.165672 N 5.820340 15.764157 20.606580 -0.173065 N 9.183142 17.703837 26.373052 -0.363847 N 7.165739 17.547869 25.103962 -0.387039 N 9.145654 16.546835 24.277620 -0.385636 N 5.530157 17.428765 17.920519 -0.161732 N 5.677331 27.101645 17.760538 -0.155170 N 8.211234 21.776031 9.965404 -0.159156 N 6.028606 22.260951 16.529539 -0.390068 N 6.599255 23.369745 14.486537 -0.379935 N 6.560379 20.984846 14.592294 -0.381767 N 6.822794 26.883289 25.881907 -0.175754 N 12.666738 22.578560 29.237467 -0.165672 N 12.762540 26.772693 20.606580 -0.173065 N 2.240942 24.833013 26.373052 -0.363847 N 0.223539 24.988981 25.103962 -0.387039 N 2.203454 25.990015 24.277620 -0.385636 N 12.472357 25.108085 17.920519 -0.161732 N 12.619531 15.435205 17.760538 -0.155170 N 1.269034 20.760819 9.965404 -0.159156 N 12.970806 20.275898 16.529539 -0.390068 N 13.541455 19.167105 14.486537 -0.379935 N 13.502579 21.552004 14.592294 -0.381767 N 7.061606 15.653561 3.475657 -0.175754 N 1.217662 19.958290 6.831217 -0.165670 N 1.121860 15.764157 43.012830 -0.173064 N 11.643458 17.703837 3.966802 -0.363844 N 13.660861 17.547869 2.697712 -0.387038 N 11.680946 16.546835 1.871370 -0.385636 N 1.412043 17.428765 40.326769 -0.161735 N 1.264869 27.101645 40.166788 -0.155172 N 12.615366 21.776031 32.371654 -0.159154 N 0.913594 22.260951 38.935789 -0.390069 N 0.342945 23.369745 36.892787 -0.379936 N 0.381821 20.984846 36.998544 -0.381766 N 13.764994 1.474611 41.336842 -0.175753 N 5.724538 5.779340 37.981282 -0.165670 N 5.820340 1.585207 1.799670 -0.173063 N 9.183142 3.524887 40.845697 -0.363844 N 7.165739 3.368919 42.114787 -0.387038 N 9.145654 2.367885 42.941130 -0.385636 N 5.530157 3.249815 4.485731 -0.161735 N 5.677331 12.922695 4.645712 -0.155172 N 8.211234 7.597081 12.440846 -0.159154 N 6.028606 8.082001 5.876711 -0.390070 N 6.599255 9.190795 7.919713 -0.379936 N 6.560379 6.805896 7.813956 -0.381766 N 0.119406 12.704339 18.930592 -0.175754 N 8.159862 8.399610 15.575032 -0.165672 N 8.064060 12.593743 24.205920 -0.173065 N 4.701258 10.654063 18.439447 -0.363846 N 6.718661 10.810031 19.708537 -0.387039 N 4.738746 11.811065 20.534880 -0.385636 N 8.354243 10.929135 26.891981 -0.161733 N 8.207069 1.256255 27.051962 -0.155170 N 5.673166 6.581869 34.847096 -0.159156 N 7.855794 6.096948 28.282961 -0.390068 N 7.285145 4.988155 30.325963 -0.379936 N 7.324021 7.373054 30.220206 -0.381767 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 1.989912 1.441716 26.070120 0.446372 134.725796 0.33534806E+04 0.12420011E+06 21.481398 18.908782 0.320728 1.850230 0.998605 60.422111 181.411924 0.413635 0.399818 -1.137314 0.012855 -0.013397 -0.004793 0.019176 -0.012700 -0.019672 0.011811 -0.011771 0.033618 -0.024240 -0.007268 0.031508 24.699658 22.272019 -1.941686 2.871473 27.449981 5.526853 24.376972 0.000000 2 Zn 1.720555 14.739869 26.189321 0.464670 141.713792 0.32486297E+04 0.11936380E+06 22.262006 18.660072 0.310204 1.852802 0.998295 59.720396 178.586983 0.414740 0.401937 -1.135825 -0.002639 -0.001960 -0.012601 0.013023 0.009955 -0.019658 0.009796 0.006038 0.087056 -0.031631 -0.005905 0.037536 26.938445 32.716988 0.012390 -0.124434 27.588234 -3.548265 20.510112 0.000001 3 Zn 2.326887 6.808165 14.183604 0.465259 139.862042 0.32448659E+04 0.11911565E+06 21.983447 18.593548 0.308447 1.854263 0.998368 59.470041 177.389780 0.417614 0.399539 -1.138245 0.002311 0.006407 0.009396 0.011605 -0.024819 0.031771 -0.007720 0.001922 -0.015250 -0.036562 -0.008228 0.044790 26.626283 25.170486 3.513271 0.359185 20.915250 -1.798588 33.793113 0.000002 4 Zn 11.894488 12.737234 3.663870 0.446371 134.725923 0.33534849E+04 0.12420031E+06 21.481411 18.908795 0.320728 1.850230 0.998605 60.422144 181.412050 0.413635 0.399818 -1.137314 -0.012855 0.013396 -0.004792 0.019175 -0.012699 0.019670 -0.011809 -0.011769 0.033623 -0.024239 -0.007267 0.031506 24.699673 22.272033 -1.941689 -2.871472 27.449995 -5.526865 24.376990 0.000000 5 Zn 12.163845 27.796981 3.783071 0.464670 141.714062 0.32486369E+04 0.11936413E+06 22.262035 18.660094 0.310202 1.852802 0.998295 59.720458 178.587237 0.414740 0.401937 -1.135825 0.002640 0.001960 -0.012601 0.013023 0.009953 0.019660 -0.009797 0.006038 0.087063 -0.031631 -0.005908 0.037539 26.938483 32.717028 0.012394 0.124430 27.588279 3.548275 20.510142 0.000000 6 Zn 11.557513 7.370785 36.589854 0.465261 139.861686 0.32448552E+04 0.11911516E+06 21.983413 18.593519 0.308447 1.854264 0.998368 59.469938 177.389374 0.417614 0.399539 -1.138245 -0.002312 -0.006409 0.009395 0.011605 -0.024818 -0.031767 0.007722 0.001919 -0.015253 -0.036558 -0.008229 0.044787 26.626240 25.170431 3.513266 -0.359182 20.915228 1.798585 33.793062 0.000000 7 Zn 8.932112 26.916184 41.148630 0.446372 134.726024 0.33534879E+04 0.12420045E+06 21.481422 18.908803 0.320728 1.850230 0.998605 60.422169 181.412144 0.413635 0.399818 -1.137314 0.012855 0.013396 0.004792 0.019174 0.012698 0.019671 0.011809 -0.011770 0.033623 -0.024239 -0.007266 0.031506 24.699686 22.272047 1.941690 -2.871478 27.450011 5.526870 24.377001 0.000001 8 Zn 8.662755 13.618031 41.029429 0.464669 141.714251 0.32486422E+04 0.11936438E+06 22.262054 18.660108 0.310202 1.852801 0.998295 59.720507 178.587435 0.414740 0.401937 -1.135825 -0.002640 0.001960 0.012601 0.013023 -0.009953 0.019660 0.009796 0.006036 0.087064 -0.031632 -0.005908 0.037540 26.938508 32.717057 -0.012397 0.124437 27.588308 -3.548276 20.510157 0.000001 9 Zn 9.269087 21.549735 8.222646 0.465261 139.861742 0.32448574E+04 0.11911525E+06 21.983418 18.593525 0.308447 1.854264 0.998368 59.469956 177.389442 0.417614 0.399539 -1.138245 0.002311 -0.006409 -0.009395 0.011605 0.024818 -0.031768 -0.007722 0.001920 -0.015252 -0.036559 -0.008229 0.044787 26.626245 25.170436 -3.513263 -0.359185 20.915229 -1.798583 33.793069 -0.000001 10 Zn 4.952288 15.620666 18.742380 0.446371 134.725826 0.33534811E+04 0.12420014E+06 21.481400 18.908782 0.320729 1.850230 0.998605 60.422119 181.411949 0.413635 0.399818 -1.137314 -0.012855 -0.013397 0.004794 0.019176 0.012701 -0.019671 -0.011811 -0.011771 0.033617 -0.024240 -0.007268 0.031508 24.699662 22.272024 1.941686 2.871475 27.449981 -5.526853 24.376980 -0.000000 11 Zn 5.221645 0.560919 18.623179 0.464670 141.713819 0.32486305E+04 0.11936384E+06 22.262008 18.660074 0.310204 1.852802 0.998295 59.720404 178.587017 0.414740 0.401937 -1.135825 0.002639 -0.001959 0.012601 0.013023 -0.009955 -0.019659 -0.009795 0.006038 0.087056 -0.031631 -0.005905 0.037536 26.938448 32.716992 -0.012390 -0.124440 27.588237 3.548264 20.510114 0.000000 12 Zn 4.615313 20.987115 30.628896 0.465259 139.862083 0.32448674E+04 0.11911572E+06 21.983451 18.593552 0.308447 1.854263 0.998368 59.470049 177.389812 0.417614 0.399539 -1.138245 -0.002311 0.006407 -0.009396 0.011605 0.024820 0.031771 0.007720 0.001922 -0.015250 -0.036562 -0.008228 0.044790 26.626290 25.170487 -3.513268 0.359193 20.915252 1.798584 33.793129 0.000003 13 Zn 11.894488 26.916184 18.742380 0.446371 134.725828 0.33534812E+04 0.12420014E+06 21.481400 18.908782 0.320729 1.850230 0.998605 60.422120 181.411953 0.413635 0.399818 -1.137314 -0.012855 0.013397 0.004794 0.019176 -0.012701 -0.019671 0.011811 -0.011771 0.033617 -0.024240 -0.007268 0.031508 24.699662 22.272024 -1.941686 2.871475 27.449981 5.526853 24.376980 -0.000000 14 Zn 12.163845 13.618031 18.623179 0.464670 141.713819 0.32486305E+04 0.11936384E+06 22.262008 18.660074 0.310204 1.852802 0.998295 59.720404 178.587017 0.414740 0.401937 -1.135825 0.002639 0.001960 0.012601 0.013023 0.009955 -0.019659 0.009795 0.006038 0.087056 -0.031631 -0.005905 0.037536 26.938448 32.716992 0.012389 -0.124440 27.588237 -3.548264 20.510114 0.000000 15 Zn 11.557513 21.549735 30.628896 0.465259 139.862083 0.32448674E+04 0.11911572E+06 21.983451 18.593552 0.308447 1.854263 0.998368 59.470049 177.389812 0.417614 0.399539 -1.138245 -0.002311 -0.006407 -0.009396 0.011605 -0.024820 0.031771 -0.007720 0.001922 -0.015250 -0.036562 -0.008228 0.044790 26.626290 25.170487 3.513268 0.359193 20.915253 -1.798584 33.793129 0.000003 16 Zn 1.989912 15.620666 41.148630 0.446372 134.726024 0.33534878E+04 0.12420045E+06 21.481422 18.908803 0.320728 1.850230 0.998605 60.422169 181.412143 0.413635 0.399818 -1.137314 0.012855 -0.013396 0.004793 0.019174 -0.012698 0.019671 -0.011809 -0.011770 0.033623 -0.024239 -0.007266 0.031506 24.699686 22.272047 -1.941690 -2.871478 27.450011 -5.526870 24.377001 0.000001 17 Zn 1.720555 0.560919 41.029429 0.464669 141.714243 0.32486420E+04 0.11936437E+06 22.262053 18.660108 0.310202 1.852801 0.998295 59.720505 178.587428 0.414740 0.401937 -1.135825 -0.002640 -0.001960 0.012601 0.013023 0.009953 0.019660 -0.009796 0.006036 0.087064 -0.031632 -0.005908 0.037540 26.938507 32.717056 0.012397 0.124437 27.588307 3.548276 20.510157 0.000001 18 Zn 2.326887 20.987115 8.222646 0.465261 139.861735 0.32448572E+04 0.11911524E+06 21.983417 18.593524 0.308447 1.854264 0.998368 59.469954 177.389434 0.417614 0.399539 -1.138245 0.002311 0.006409 -0.009395 0.011605 -0.024818 -0.031768 0.007722 0.001920 -0.015252 -0.036559 -0.008229 0.044787 26.626244 25.170435 3.513263 -0.359185 20.915228 1.798583 33.793068 -0.000001 19 Zn 4.952288 1.441716 3.663870 0.446371 134.725924 0.33534849E+04 0.12420031E+06 21.481412 18.908795 0.320728 1.850230 0.998605 60.422144 181.412051 0.413635 0.399818 -1.137314 -0.012855 -0.013396 -0.004792 0.019175 0.012699 0.019670 0.011809 -0.011769 0.033623 -0.024239 -0.007267 0.031506 24.699673 22.272033 1.941689 -2.871472 27.449996 5.526866 24.376991 0.000000 20 Zn 5.221645 14.739869 3.783071 0.464670 141.714043 0.32486364E+04 0.11936411E+06 22.262033 18.660092 0.310202 1.852802 0.998295 59.720453 178.587220 0.414740 0.401937 -1.135825 0.002640 -0.001960 -0.012601 0.013023 -0.009953 0.019660 0.009797 0.006038 0.087062 -0.031631 -0.005908 0.037539 26.938481 32.717026 -0.012394 0.124430 27.588276 -3.548275 20.510140 0.000001 21 Zn 4.615313 6.808165 36.589854 0.465261 139.861689 0.32448553E+04 0.11911516E+06 21.983413 18.593519 0.308447 1.854264 0.998368 59.469939 177.389376 0.417614 0.399539 -1.138245 -0.002312 0.006409 0.009395 0.011605 0.024818 -0.031767 -0.007722 0.001919 -0.015253 -0.036558 -0.008229 0.044787 26.626241 25.170431 -3.513266 -0.359182 20.915228 -1.798585 33.793063 0.000000 22 Zn 8.932112 12.737234 26.070120 0.446372 134.725797 0.33534807E+04 0.12420012E+06 21.481399 18.908782 0.320728 1.850230 0.998605 60.422111 181.411925 0.413635 0.399818 -1.137314 0.012855 0.013397 -0.004793 0.019176 0.012700 -0.019672 -0.011811 -0.011771 0.033618 -0.024240 -0.007268 0.031508 24.699658 22.272020 1.941686 2.871473 27.449981 -5.526853 24.376973 0.000000 23 Zn 8.662755 27.796981 26.189321 0.464670 141.713792 0.32486297E+04 0.11936380E+06 22.262006 18.660072 0.310204 1.852802 0.998295 59.720396 178.586983 0.414740 0.401937 -1.135825 -0.002639 0.001960 -0.012601 0.013023 -0.009955 -0.019658 -0.009796 0.006038 0.087057 -0.031631 -0.005905 0.037536 26.938445 32.716989 -0.012389 -0.124434 27.588234 3.548265 20.510112 0.000001 24 Zn 9.269087 7.370785 14.183604 0.465259 139.862040 0.32448659E+04 0.11911565E+06 21.983446 18.593547 0.308447 1.854263 0.998368 59.470041 177.389777 0.417614 0.399539 -1.138245 0.002311 -0.006407 0.009396 0.011605 0.024819 0.031771 0.007720 0.001922 -0.015250 -0.036562 -0.008228 0.044790 26.626282 25.170485 -3.513271 0.359185 20.915250 1.798588 33.793112 0.000002 25 H 7.190731 1.054914 20.860219 0.085036 1.543855 0.11545166E+02 0.12534790E+03 2.269212 2.027818 -1.472586 2.161814 0.991093 4.219974 12.793808 0.422377 1.335639 -0.695119 -0.014323 -0.016255 0.038296 0.043999 0.004846 0.002986 -0.002048 0.004646 0.037043 -0.012005 -0.000943 0.012948 2.418179 2.599247 0.463625 -0.720080 1.965321 -0.438902 2.689968 0.000000 26 H 9.312267 1.874457 21.173906 0.118983 1.394585 0.10653188E+02 0.11283684E+03 2.080087 1.920675 -1.539143 2.143846 0.992066 3.975847 11.726370 0.445323 1.298552 -0.703286 0.011977 -0.000802 0.032846 0.034971 0.003425 0.001477 0.000616 -0.008148 0.025430 -0.009637 0.000930 0.008707 2.154080 2.199613 0.076016 0.446491 1.611320 -0.029695 2.651307 0.000000 27 H 7.330963 2.070127 17.069081 0.090034 1.451275 0.10895703E+02 0.11599745E+03 2.153437 1.955184 -1.220876 2.288843 0.994314 3.910915 11.545105 0.437282 1.315683 -0.701344 -0.013102 0.006565 -0.045434 0.047739 0.007145 -0.003147 -0.003493 0.004931 0.046190 -0.015292 -0.001389 0.016682 2.264710 2.293872 0.063271 0.712805 1.789347 -0.080862 2.710912 -0.000000 28 H 9.476103 2.889670 17.279700 0.135008 1.198154 0.88635109E+01 0.90808966E+02 1.978873 1.827180 -1.448347 2.202237 0.992296 3.922677 11.861059 0.423248 1.412499 -0.679954 0.015968 0.014126 -0.032785 0.039107 0.001272 -0.002663 -0.004282 0.006929 0.049548 -0.012459 -0.005049 0.017508 2.053690 2.060769 0.325131 -0.312184 1.859528 -0.458267 2.240773 0.000000 29 H 13.331801 6.255753 14.900156 0.084178 1.355241 0.98229236E+01 0.10289192E+03 2.111096 1.890765 -1.453324 2.170981 0.991430 4.186885 12.653380 0.428450 1.364789 -0.688259 -0.024262 0.022215 -0.030157 0.044628 0.000831 0.000491 -0.009476 0.015067 0.004488 -0.014100 0.006830 0.007271 2.285061 2.045930 -0.346618 0.424203 2.058380 -0.742925 2.750873 0.000000 30 H 12.086370 5.152630 16.513406 0.124376 1.349027 0.10230311E+02 0.10812530E+03 2.091131 1.923319 -1.596358 2.117587 0.991583 4.110675 12.430788 0.427388 1.355954 -0.690193 -0.035069 0.002185 -0.001481 0.035168 -0.005981 0.001486 -0.000674 0.009390 -0.004290 -0.006889 -0.001695 0.008584 2.181691 2.986381 -0.020743 0.000972 1.739442 -0.219335 1.819251 0.000000 31 H 2.803260 5.141287 16.562700 0.092330 1.656060 0.12484274E+02 0.13733064E+03 2.341912 2.085729 -1.397876 2.205350 0.992401 4.030310 12.042443 0.426106 1.306724 -0.703459 0.048689 -0.004183 0.006904 0.049354 0.001093 0.008621 -0.005439 0.016202 0.000620 -0.012238 -0.001525 0.013763 2.510390 3.720795 0.115430 -0.133828 1.881109 -0.156859 1.929265 0.000001 32 H 1.661963 4.032493 18.252131 0.127198 1.399724 0.10596054E+02 0.11164377E+03 2.064504 1.901304 -1.430581 2.199384 0.993255 3.809675 11.064651 0.454386 1.279353 -0.708674 0.023212 -0.018728 0.025500 0.039240 0.001603 0.014477 -0.003579 0.012543 -0.006819 -0.014309 -0.003551 0.017860 2.159483 2.082644 -0.231365 0.281410 1.985210 -0.593696 2.410594 0.000001 33 H 2.731061 2.206245 23.230800 0.090255 1.755777 0.13761939E+02 0.15543780E+03 2.445373 2.197938 -1.510457 2.145845 0.991539 4.230949 12.896438 0.411952 1.316383 -0.700722 0.044701 0.004895 -0.006693 0.045464 0.006661 -0.006319 -0.012002 0.006557 0.001605 -0.013757 -0.002990 0.016747 2.600635 3.800098 0.130921 0.349371 1.881452 0.067155 2.120354 0.000000 34 H 1.692508 2.756388 21.245606 0.136193 1.368416 0.10528287E+02 0.11070876E+03 2.044570 1.907481 -1.363660 2.244123 0.994031 3.671173 10.638199 0.449457 1.295967 -0.706667 0.024913 0.012962 -0.029102 0.040443 0.015293 -0.007598 -0.003143 0.014251 -0.001169 -0.016819 -0.003433 0.020251 2.094907 2.060539 0.157150 -0.328622 1.754687 -0.377706 2.469495 0.000001 35 H 13.208230 0.941482 24.763387 0.092445 1.481190 0.11692686E+02 0.12739798E+03 2.208562 2.044030 -1.533214 2.138899 0.991100 4.213117 12.810275 0.419533 1.339959 -0.694314 -0.027725 -0.020274 0.029174 0.045065 0.005032 -0.002848 -0.002582 0.012057 -0.003100 -0.007698 -0.001879 0.009577 2.270318 2.101312 0.266558 -0.437070 2.013426 -0.445779 2.696214 0.000000 36 H 12.086370 1.505804 22.818525 0.120443 1.274818 0.97597288E+01 0.10179104E+03 1.994173 1.862562 -1.598639 2.109344 0.991717 4.114357 12.298950 0.440575 1.332953 -0.694196 -0.034119 -0.008917 -0.003223 0.035412 0.005664 -0.001714 -0.000174 0.007158 -0.020665 -0.007151 -0.003140 0.010291 2.065782 2.754170 0.172482 0.162924 1.633747 -0.053514 1.809428 0.000000 37 H 0.924701 2.475645 28.671037 0.099033 1.678345 0.13140498E+02 0.14601999E+03 2.352410 2.136191 -1.295507 2.254202 0.994542 3.937414 11.721342 0.423259 1.302266 -0.705953 -0.006196 -0.033696 0.033044 0.047599 -0.001772 -0.009703 -0.004962 -0.004806 0.062986 -0.016594 -0.007571 0.024164 2.424067 1.753896 0.097341 -0.084550 3.386054 -0.455676 2.132250 -0.000002 38 H 0.542880 4.443683 29.777906 0.133654 1.108421 0.79257255E+01 0.76133450E+02 1.641622 1.548672 -1.060320 2.378147 0.998373 3.199449 8.315079 0.561899 1.134778 -0.744893 -0.010527 -0.008667 0.037526 0.039927 0.004315 -0.006170 -0.015662 -0.008189 0.032285 -0.012048 -0.011203 0.023250 1.673230 1.351541 -0.045240 -0.239457 1.516922 0.157496 2.151228 -0.000002 39 H 1.795253 4.412489 25.336987 0.098109 1.423018 0.10647259E+02 0.11115829E+03 2.036856 1.869066 -0.965136 2.417821 0.997398 3.541876 9.898267 0.476826 1.230389 -0.723091 0.012480 0.005030 -0.048210 0.050053 0.001843 -0.007731 -0.009148 -0.029521 0.038426 -0.022842 0.001600 0.021242 2.116266 1.616971 -0.053797 -0.315824 1.780334 0.358912 2.951493 -0.000000 40 H 1.384275 6.454258 26.367675 0.132984 1.165718 0.85591796E+01 0.83769446E+02 1.695287 1.609472 -1.131368 2.346553 0.997417 3.251695 8.515382 0.551425 1.134922 -0.745266 0.004034 0.031022 -0.025386 0.040288 0.001485 -0.006554 -0.013592 -0.009347 0.041375 -0.013761 -0.009007 0.022767 1.702707 1.338366 0.024870 -0.059182 2.157874 -0.222869 1.611881 -0.000001 41 H 1.471746 11.805394 25.471425 0.084964 1.622312 0.12377398E+02 0.13500558E+03 2.246463 2.028974 -1.375142 2.207677 0.993353 3.988959 11.625654 0.450224 1.247253 -0.716217 0.001652 -0.007276 -0.045228 0.045840 -0.003727 0.001469 0.014899 -0.027903 0.016107 -0.017845 -0.005756 0.023601 2.360144 1.821922 0.068487 -0.382761 1.931788 -0.350647 3.326720 -0.000000 42 H 1.206554 9.746610 26.479706 0.128770 1.220480 0.91070050E+01 0.91088101E+02 1.796437 1.698847 -1.104442 2.354548 0.997836 3.354887 9.063527 0.515295 1.188404 -0.732175 0.002280 -0.028336 -0.027352 0.039450 -0.001028 -0.006102 0.013462 -0.007101 0.050644 -0.014013 -0.010273 0.024286 1.811918 1.417346 -0.031840 -0.063718 2.292480 0.226531 1.725928 -0.000001 43 H 0.870552 13.654329 28.881656 0.101482 1.557537 0.11818944E+02 0.12740707E+03 2.218799 2.012709 -1.075562 2.366064 0.996615 3.684276 10.667104 0.442055 1.285330 -0.711008 -0.010007 0.038341 0.032879 0.051490 -0.009217 -0.011111 0.004409 -0.017630 0.054544 -0.023678 0.000306 0.023371 2.324312 1.716089 -0.077653 -0.023613 3.229452 0.459780 2.027393 -0.000000 44 H 0.558153 11.640918 29.966119 0.134559 1.159784 0.84304618E+01 0.82411250E+02 1.712702 1.615673 -1.078989 2.372499 0.998115 3.226944 8.517405 0.539615 1.161146 -0.739102 -0.007971 0.006360 0.037469 0.038832 -0.003819 -0.004836 0.014779 -0.008874 0.038124 -0.012290 -0.010705 0.022995 1.740901 1.375661 0.042318 -0.187994 1.609916 -0.150428 2.237126 -0.000002 45 H 12.361281 9.556612 34.711762 0.101989 1.573086 0.11938864E+02 0.12841800E+03 2.203387 2.001313 -1.023685 2.392555 0.997009 3.587623 10.217282 0.452632 1.258051 -0.718210 -0.010814 0.044654 0.021287 0.050636 -0.000967 -0.004366 0.000160 -0.045548 0.007345 -0.024719 0.003145 0.021574 2.317280 1.885591 -0.396608 -0.384239 2.531081 0.673865 2.535169 -0.000001 46 H 13.208230 9.837356 32.601094 0.134932 1.170016 0.85024303E+01 0.83154460E+02 1.710543 1.612920 -1.106625 2.360602 0.997591 3.225150 8.468997 0.545820 1.147397 -0.742529 -0.000147 0.037994 -0.009530 0.039172 -0.006038 -0.001786 0.002319 -0.034804 -0.026838 -0.014312 -0.008790 0.023101 1.735215 1.369148 0.032319 -0.108699 2.031916 -0.358345 1.804582 -0.000002 47 H 13.092989 5.697102 34.617656 0.095171 1.675654 0.13007799E+02 0.14486038E+03 2.382897 2.147752 -1.419574 2.196912 0.992308 4.067127 12.308752 0.413585 1.329829 -0.698964 0.008111 -0.046148 0.016069 0.049534 -0.011734 -0.001962 0.006497 -0.029921 0.002579 -0.019447 -0.001434 0.020881 2.504640 1.856063 0.051464 -0.116784 3.033837 -0.797132 2.624019 -0.000002 48 H 0.040265 5.861578 32.439769 0.133653 1.225504 0.90697287E+01 0.91060794E+02 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1.856954 14.122450 2.998850 12.397745 0.000001 632 N 5.677331 12.922695 4.645712 -0.155172 34.916297 0.50018077E+03 0.12044811E+05 9.203716 7.433160 -0.295232 1.954465 0.996678 27.263689 76.511769 0.614019 0.414239 -1.077443 0.017950 -0.092508 0.049467 0.106428 0.013501 -0.005440 0.035995 0.047419 0.065808 -0.055264 0.015801 0.039462 10.577081 5.865147 -0.834767 1.354661 14.903198 -1.981282 10.962897 0.000001 633 N 8.211234 7.597081 12.440846 -0.159154 35.851219 0.49805200E+03 0.11982378E+05 9.388519 7.419826 -0.280763 1.961302 0.996096 27.223910 76.398101 0.614177 0.414519 -1.077116 -0.040627 0.014527 -0.099730 0.108663 0.004823 -0.019372 0.005837 -0.046238 -0.124114 -0.049926 0.005436 0.044490 11.205820 7.050992 0.968835 3.787154 10.632509 -0.067515 15.933958 0.000001 634 N 6.028606 8.082001 5.876711 -0.390070 40.921422 0.50239276E+03 0.11953914E+05 9.746311 7.076064 0.558797 2.181757 0.999694 28.606633 76.460332 0.688760 0.373742 -1.120081 0.039614 -0.004535 0.139402 0.144992 0.003549 -0.071724 0.005772 -0.013205 -0.459879 -0.174509 0.083022 0.091486 12.132170 5.478622 0.364898 0.812243 22.830946 -0.267949 8.086943 0.000001 635 N 6.599255 9.190795 7.919713 -0.379936 40.024089 0.49399035E+03 0.11691238E+05 9.587739 6.994796 0.616105 2.202837 0.999736 28.377701 75.365464 0.696789 0.371418 -1.123104 -0.023694 -0.117812 -0.074685 0.141488 -0.033127 -0.018009 -0.113293 0.180878 0.039879 -0.173424 0.083272 0.090152 12.194694 6.121960 -1.705715 3.303033 12.723214 -6.657945 17.738907 0.000000 636 N 6.560379 6.805896 7.813956 -0.381766 39.863524 0.49162981E+03 0.11622304E+05 9.550515 6.977057 0.552089 2.184172 0.999693 28.287962 75.103020 0.697774 0.371311 -1.123103 -0.020716 0.118842 -0.058763 0.134185 0.028469 -0.019935 0.092690 0.192757 0.090454 -0.162140 0.073801 0.088339 12.096653 6.240013 1.603538 3.790452 11.162272 5.405245 18.887674 0.000001 637 N 0.119406 12.704339 18.930592 -0.175754 36.059199 0.49880698E+03 0.11995010E+05 9.358037 7.367346 -0.251616 1.960244 0.997486 27.496715 76.934567 0.624190 0.408057 -1.082264 0.105841 -0.039310 0.013512 0.113710 0.012607 -0.007534 0.010451 -0.069983 0.102643 -0.055262 0.015931 0.039330 11.037372 14.543285 -3.853959 1.349629 7.565446 0.879715 11.003384 0.000001 638 N 8.159862 8.399610 15.575032 -0.165672 36.074185 0.46911224E+03 0.11083189E+05 9.272429 7.077223 -0.078086 2.021565 0.998235 26.810798 73.788903 0.647497 0.400387 -1.089957 -0.055339 0.048775 0.083922 0.111733 0.023540 0.034862 -0.016160 0.005585 -0.058521 -0.053555 0.013637 0.039918 11.262842 13.025535 -0.522145 -0.745837 8.173921 4.900228 12.589069 0.000001 639 N 8.064060 12.593743 24.205920 -0.173065 34.147349 0.50418468E+03 0.12135360E+05 8.955742 7.374462 -0.177045 1.988213 0.997309 27.284768 75.935572 0.629131 0.404485 -1.086568 -0.046677 -0.015764 -0.098138 0.109811 -0.015282 -0.037344 -0.019098 0.017322 -0.068754 -0.054695 0.012579 0.042116 10.052074 11.543180 -1.490899 1.680477 6.038653 0.547066 12.574388 0.000001 640 N 4.701258 10.654063 18.439447 -0.363846 43.835551 0.54618465E+03 0.13337936E+05 10.407895 7.536376 0.323879 2.110782 0.998990 29.138176 80.220723 0.643191 0.389957 -1.102630 0.066975 0.048848 0.100041 0.129923 -0.039600 -0.099820 -0.079999 -0.056183 -0.208366 -0.171619 0.070020 0.101600 13.391337 19.216820 -6.149379 -3.814032 10.580571 4.425380 10.376620 0.000003 641 N 6.718661 10.810031 19.708537 -0.387039 44.517164 0.54397589E+03 0.13250221E+05 10.431180 7.458724 0.377973 2.119949 0.999414 29.328891 80.240276 0.655665 0.383514 -1.108931 -0.134597 0.041819 -0.023940 0.142963 0.069449 -0.036766 0.000925 -0.216649 0.233312 -0.172613 0.076319 0.096294 13.430686 9.095343 -0.800008 0.338036 10.536918 8.182708 20.659797 0.000003 642 N 4.738746 11.811065 20.534880 -0.385636 44.195452 0.55942520E+03 0.13732036E+05 10.427454 7.601921 0.386892 2.126437 0.999010 29.379617 80.877269 0.644135 0.387379 -1.105368 0.064416 -0.068271 -0.095629 0.133997 0.062784 0.077268 -0.093450 -0.008994 -0.128397 -0.162909 0.069850 0.093059 13.353789 19.992049 -0.263706 7.270214 7.016106 1.792117 13.053210 0.000002 643 N 8.354243 10.929135 26.891981 -0.161733 35.663191 0.51065905E+03 0.12337630E+05 9.279508 7.471147 -0.257995 1.958668 0.997806 27.414871 76.586877 0.618487 0.409897 -1.082335 -0.014002 -0.097362 0.056013 0.113194 -0.005026 -0.001884 0.040912 0.034855 0.079575 -0.052232 0.004030 0.048202 10.699874 5.579441 1.153080 -1.856951 14.122449 -2.998849 12.397731 0.000001 644 N 8.207069 1.256255 27.051962 -0.155170 34.916224 0.50017951E+03 0.12044773E+05 9.203704 7.433151 -0.295232 1.954465 0.996678 27.263648 76.511622 0.614019 0.414239 -1.077443 -0.017950 0.092508 0.049466 0.106427 0.013501 0.005440 -0.035995 0.047421 0.065808 -0.055265 0.015802 0.039462 10.577064 5.865139 -0.834763 -1.354660 14.903170 1.981268 10.962884 0.000001 645 N 5.673166 6.581869 34.847096 -0.159156 35.851224 0.49805229E+03 0.11982384E+05 9.388509 7.419822 -0.280754 1.961304 0.996096 27.223921 76.398077 0.614178 0.414518 -1.077117 0.040627 -0.014527 -0.099732 0.108665 0.004823 0.019372 -0.005837 -0.046237 -0.124114 -0.049926 0.005436 0.044490 11.205809 7.050987 0.968827 -3.787153 10.632482 0.067522 15.933957 0.000000 646 N 7.855794 6.096948 28.282961 -0.390068 40.921354 0.50239171E+03 0.11953883E+05 9.746305 7.076060 0.558798 2.181759 0.999694 28.606586 76.460201 0.688760 0.373742 -1.120081 -0.039614 0.004534 0.139400 0.144991 0.003549 0.071724 -0.005771 -0.013204 -0.459879 -0.174509 0.083022 0.091486 12.132166 5.478620 0.364898 -0.812242 22.830940 0.267946 8.086937 -0.000002 647 N 7.285145 4.988155 30.325963 -0.379936 40.024053 0.49398991E+03 0.11691224E+05 9.587729 6.994790 0.616105 2.202836 0.999736 28.377700 75.365431 0.696790 0.371418 -1.123105 0.023693 0.117811 -0.074686 0.141488 -0.033128 0.018009 0.113294 0.180879 0.039876 -0.173425 0.083272 0.090153 12.194678 6.121953 -1.705712 -3.303027 12.723203 6.657933 17.738879 -0.000002 648 N 7.324021 7.373054 30.220206 -0.381767 39.863553 0.49163032E+03 0.11622318E+05 9.550519 6.977060 0.552089 2.184172 0.999693 28.287981 75.103081 0.697773 0.371311 -1.123103 0.020715 -0.118842 -0.058763 0.134185 0.028469 0.019935 -0.092691 0.192757 0.090453 -0.162141 0.073801 0.088339 12.096656 6.240015 1.603540 -3.790451 11.162280 -5.405250 18.887673 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000520 The total net atomic charge of the unit cell is -0.000004 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= 1460032 The rms potential error without charges in kcal/mol is= 8.72632 The rms potential error with partial charges in kcal/mol is= 1.78649 The RRMSE value at monopole order= 0.20472 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.78080 The RRMSE value at monopole order with cloud penetration is= 0.20407 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.67110 The RRMSE value at dipole order= 0.07691 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.65682 The RRMSE value at dipole order with cloud penetration= 0.07527 ****************************************************** 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.