608 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 21.317000 0.000000 0.000000 }, { 10.658505 20.548030 0.000000 }, { 10.658533 2.356704 37.085636 }] Zn 17.102859 10.955452 15.657556 0.423323 Zn 16.940000 10.629878 19.199975 0.684629 Zn 17.576307 7.626458 14.215295 0.691286 Zn 19.849021 13.050577 14.749699 0.696799 Zn 13.969898 12.421282 14.473040 0.698842 Zn 36.189693 22.407819 34.200374 0.424615 Zn 25.694025 19.725541 0.657157 0.683425 Zn 35.716240 19.078825 32.758113 0.692399 Zn 22.785025 3.954914 33.292517 0.696139 Zn 28.664147 3.325619 33.015858 0.699314 Zn 6.444345 0.496915 2.885262 0.424615 Zn 16.940013 3.179193 36.428479 0.683425 Zn 6.917798 3.825909 4.327523 0.692399 Zn 19.849013 18.949820 3.793119 0.696139 Zn 13.969891 19.579115 4.069778 0.699314 Zn 25.531179 11.949282 21.428080 0.423323 Zn 25.694038 12.274856 17.885661 0.684629 Zn 25.057731 15.278276 22.870341 0.691286 Zn 22.785017 9.854157 22.335937 0.696799 Zn 28.664140 10.483452 22.612596 0.698842 H 12.602624 10.811493 11.982369 0.141366 H 12.133648 9.048385 10.558281 0.104285 H 14.476390 15.497967 12.750042 0.120745 H 17.352069 7.887835 32.972839 0.128874 H 13.295424 7.052936 10.554572 0.117101 H 15.584873 17.391914 11.997203 0.113850 H 15.267247 6.860077 11.852569 0.131885 H 17.870056 17.603986 12.327265 0.113078 H 19.856813 5.546874 30.054199 0.099609 H 19.046755 15.936729 13.413875 0.124237 H 23.237674 9.862057 11.463170 0.104271 H 18.076843 6.694155 29.256858 0.121747 H 16.241451 10.893966 29.382949 0.101823 H 15.544386 10.570204 30.755118 0.095198 H 17.503406 3.940891 18.298053 0.121308 H 17.437325 5.103774 20.300677 0.097011 H 13.856077 9.989510 27.599130 0.096296 H 14.420977 8.538355 27.365491 0.085158 H 19.189594 6.681341 33.614420 0.090649 H 13.885923 8.714407 30.944255 0.098690 H 13.005530 9.574561 29.961485 0.097732 H 14.401788 9.181692 22.970843 0.112242 H 16.819140 8.532173 28.852625 0.089349 H 15.753290 7.394210 29.052887 0.087929 H 19.466706 12.209665 20.953384 0.138052 H 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20.233923 -0.159544 C 16.162572 10.079120 23.030551 -0.056828 C 16.328843 10.102058 21.519311 0.569617 C 20.242642 12.961209 17.841158 0.138626 C 15.597679 13.270651 30.813713 -0.251496 C 20.140315 9.064946 13.104951 0.149155 C 30.314935 4.874111 32.045698 0.588822 C 35.936231 16.904835 31.833197 0.602666 C 10.517835 5.305416 30.125033 -0.079910 C 31.370126 5.669107 31.363322 -0.059266 C 11.549578 6.040268 29.508299 -0.234996 C 32.979560 7.517534 31.349230 -0.247974 C 20.922665 5.219641 32.438806 0.624092 C 14.855841 9.444709 24.881866 -0.239530 C 15.606207 14.549870 31.407083 -0.089946 C 17.236944 7.606792 18.364807 0.135273 C 17.113311 10.581764 23.855706 -0.084950 C 21.773204 13.907257 19.344980 -0.092771 C 21.039900 13.315485 20.386345 -0.080518 C 34.851193 13.772420 29.840215 -0.237160 C 17.207101 6.970805 19.628685 -0.169021 C 20.711610 8.087376 12.375848 -0.158325 C 31.947817 6.763058 31.925541 -0.073961 C 21.849937 8.448537 11.763564 -0.083348 C 21.835017 10.754658 12.588348 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1.818284 12.270895 -0.250306 C 33.152231 20.517313 31.647769 0.150219 C 12.319110 13.969774 13.502880 0.587050 C 17.356314 5.452468 13.290379 0.601256 C 10.799206 14.401079 11.582215 -0.080314 C 11.263918 14.764770 12.820504 -0.058401 C 31.084463 15.135931 10.965481 -0.234560 C 30.971485 16.613197 12.806412 -0.246812 C 21.711380 14.315304 13.895988 0.624165 C 27.778193 18.540372 6.339048 -0.239496 C 16.369336 3.097503 12.864265 -0.088068 C 36.055611 19.059159 36.907625 0.136647 C 25.520722 19.677427 5.312888 -0.084088 C 10.202317 2.454890 0.802162 -0.089111 C 10.935623 1.863118 1.843527 -0.082571 C 18.441347 2.320053 11.297397 -0.238377 C 25.426922 16.066468 1.085867 -0.168545 C 32.580935 19.539743 30.918666 -0.158383 C 32.003228 15.858721 13.382723 -0.074827 C 31.442606 19.900904 30.306382 -0.081617 C 31.457530 22.207025 31.131166 -0.158198 C 22.894473 15.135634 13.347120 -0.044666 C 18.452006 3.641272 11.862953 -0.096167 C 35.799805 17.029722 35.699746 -0.147854 C 38.298154 20.132745 31.325866 0.132547 C 35.929839 18.413446 35.709759 0.136143 C 21.268004 4.625629 36.561987 -0.158970 C 30.508904 16.184708 11.589632 0.279831 C 25.667810 19.641121 6.691361 -0.229989 C 17.709311 0.693533 0.007046 0.133274 C 29.046576 3.478490 35.958233 0.147815 C 30.274436 4.119564 36.083953 -0.173237 C 20.163325 1.975452 0.258116 -0.078777 C 19.483740 1.547199 1.392566 -0.093342 C 18.255880 0.906536 1.266845 -0.165258 C 14.930451 4.525668 26.387913 0.080572 C 2.457856 1.418607 6.566754 -0.170895 C 17.505529 17.302118 4.828550 0.138494 C 23.508395 2.490034 7.398584 -0.093735 C 16.098607 17.426094 5.013978 0.148290 C 15.392375 16.419064 5.661122 -0.169753 C 17.853009 6.389197 23.284217 -0.234804 C 24.233173 3.702905 7.439379 -0.103327 C 16.055973 15.284063 6.111713 -0.086007 C 4.063027 3.843333 6.642037 -0.162754 C 3.566340 1.609375 5.733810 0.143993 C 17.426656 15.156274 5.914788 -0.093338 C 19.353728 7.763918 24.969759 -0.062130 C 18.132462 16.164127 5.267644 -0.166761 C 11.760595 1.741720 6.662064 -0.100245 C 18.283615 7.095221 25.466706 -0.242819 C 15.401769 3.167341 25.830145 -0.069573 C 6.806520 6.584699 0.237348 -0.093488 C 17.377652 8.219191 36.117701 -0.091113 C 25.222300 18.847059 24.412732 -0.080102 C 14.624766 4.398973 27.892849 -0.075642 C 18.970020 7.111261 22.918923 -0.089487 C 9.984888 1.083684 5.305842 0.125654 C 30.201963 21.984888 36.728130 0.142890 C 15.787397 3.844485 29.912161 0.275050 C 13.668484 4.941903 25.617274 -0.079607 C 15.049831 4.287514 32.082042 -0.071718 C 17.522597 6.393728 24.577764 0.282028 C 16.051938 5.551201 26.251809 -0.075503 C 25.181800 21.477087 25.549036 0.291513 C 30.594195 21.788360 35.394531 -0.157678 C 16.162579 3.729951 32.597903 -0.056403 C 16.328853 3.707013 34.109143 0.571129 C 20.242628 19.039188 0.701660 0.138089 C 26.256176 21.086450 24.814741 -0.250306 C 9.481807 2.387421 5.437867 0.150219 C 30.314928 8.934960 23.582756 0.587050 C 25.277724 17.452266 23.795257 0.601256 C 31.834832 8.503655 25.503421 -0.080314 C 31.370120 8.139964 24.265132 -0.058401 C 11.549575 7.768803 26.120155 -0.234560 C 11.662553 6.291537 24.279224 -0.246812 C 20.922658 8.589430 23.189648 0.624165 C 14.855845 4.364362 30.746588 -0.239496 C 26.264702 19.807231 24.221371 -0.088068 C 6.578427 3.845575 0.178011 0.136647 C 17.113316 3.227307 31.772748 -0.084088 C 32.431721 20.449844 36.283474 -0.089111 C 31.698415 21.041616 35.242109 -0.082571 C 24.192691 20.584681 25.788239 -0.238377 C 17.207116 6.838266 35.999769 -0.168545 C 10.053103 3.364991 6.166970 -0.158383 C 10.630810 7.046013 23.702913 -0.074827 C 11.191432 3.003830 6.779254 -0.081617 C 11.176508 0.697709 5.954470 -0.158198 C 19.739565 7.769100 23.738516 -0.044666 C 24.182032 19.263462 25.222683 -0.096167 C 6.834233 5.875012 1.385890 -0.147854 C 4.335884 2.771989 5.759770 0.132547 C 6.704199 4.491288 1.375877 0.136143 C 21.366034 18.279105 0.523649 -0.158970 C 12.125134 6.720026 25.496004 0.279831 C 16.966228 3.263613 30.394275 -0.229989 C 14.266194 19.854497 -0.007046 0.133274 C 13.587462 19.426244 1.127403 0.147815 C 12.359602 18.785170 1.001683 -0.173237 C 22.470713 20.929282 36.827520 -0.078777 C 23.150298 21.357535 35.693070 -0.093342 C 24.378158 21.998198 35.818791 -0.165258 C 27.703583 13.621331 7.845095 0.081670 C 29.517675 12.870974 25.109572 -0.177040 C 25.128502 8.206455 23.371368 0.136759 C 29.784138 13.942401 25.941402 -0.093311 C 26.535424 8.330431 23.556796 0.149618 C 27.241657 7.323401 24.203940 -0.168628 C 24.781020 15.484860 4.741399 -0.232979 C 29.059361 15.155272 25.982197 -0.104006 C 26.578059 6.188400 24.654531 -0.086177 C 27.912506 15.295700 25.184855 -0.161528 C 28.409190 13.061742 24.276628 0.144830 C 25.207375 6.060611 24.457606 -0.093054 C 23.280305 16.859581 6.426941 -0.059485 C 24.501569 7.068464 23.810462 -0.166527 C 20.214936 13.194087 25.204882 -0.098240 C 24.350419 16.190884 6.923888 -0.244374 C 27.232264 12.263004 7.287327 -0.072955 C 25.169003 18.037066 18.780166 -0.093356 C 25.256401 17.314854 17.574883 -0.090593 C 6.753233 7.394692 5.869914 -0.078583 C 28.009270 13.494636 9.350031 -0.075594 C 23.664009 16.206924 4.376105 -0.092495 C 21.990641 12.536051 23.848660 0.126399 C 23.090593 10.532521 18.185312 0.145059 C 26.846643 12.940148 11.369343 0.276733 C 28.965549 14.037566 7.074456 -0.079601 C 27.584213 13.383177 13.539224 -0.070873 C 25.111435 15.489391 6.034946 0.282028 C 26.582096 14.646864 7.708991 -0.075165 C 28.110736 10.024720 7.006218 0.293010 C 22.698359 10.335993 16.851713 -0.159544 C 26.471466 12.825614 14.055085 -0.056828 C 26.305195 12.802676 15.566325 0.569617 C 22.391396 9.943525 19.244478 0.138626 C 27.036359 9.634083 6.271923 -0.251496 C 22.493723 13.839788 23.980685 0.149155 C 12.319103 18.030623 5.039938 0.588822 C 6.697807 5.999899 5.252439 0.602666 C 32.116203 17.599318 6.960603 -0.079910 C 11.263912 17.235627 5.722314 -0.059266 C 31.084460 16.864466 7.577337 -0.234996 C 9.654478 15.387200 5.736406 -0.247974 C 21.711373 17.685093 4.646830 0.624092 C 27.778197 13.460025 12.203770 -0.239530 C 27.027831 8.354864 5.678553 -0.089946 C 25.397094 15.297942 18.720829 0.135273 C 25.520727 12.322970 13.229930 -0.084950 C 20.860834 8.997477 17.740656 -0.092771 C 21.594138 9.589249 16.699291 -0.080518 C 7.782845 9.132314 7.245421 -0.237160 C 25.426937 15.933929 17.456951 -0.169021 C 21.922428 14.817358 24.709788 -0.158325 C 10.686221 16.141676 5.160095 -0.073960 C 20.784101 14.456197 25.322072 -0.083348 C 20.799021 12.150076 24.497288 -0.158743 C 22.894467 16.864763 5.195698 -0.044971 C 7.793503 7.811095 6.679865 -0.098723 C 25.141291 17.327379 19.928708 -0.150725 C 27.639647 14.224356 24.302588 0.130306 C 25.271325 15.943655 19.918695 0.137911 C 21.267990 9.183442 19.066467 -0.158039 C 30.508900 15.815689 6.953186 0.280886 C 25.667813 12.359276 11.851457 -0.229504 C 28.367830 10.758834 18.535772 0.133125 C 29.046564 10.330581 19.670221 0.150698 C 30.274423 9.689507 19.544501 -0.173842 C 30.821842 9.476915 18.284702 -0.081419 C 30.142255 9.905168 17.150252 -0.093715 C 28.914396 10.545831 17.275973 -0.166452 N 14.388992 12.245284 16.421149 -0.216019 N 18.482284 11.703503 18.378529 -0.236043 N 15.460172 11.598084 16.936268 -0.007253 N 15.427132 11.521755 18.257259 -0.176038 N 18.524917 11.857423 17.040108 -0.002950 N 19.572648 12.590218 16.698178 -0.224841 N 19.837615 11.149171 14.033576 -0.201524 N 18.843390 10.337055 14.372167 -0.019499 N 18.980671 9.079554 13.839247 -0.250818 N 15.998423 8.801116 13.683858 -0.196674 N 15.793780 9.992856 14.236063 -0.010622 N 14.719403 10.638647 13.747274 -0.215632 N 15.800176 13.418512 14.156700 -0.230097 N 16.972611 12.860420 14.567238 -0.010838 N 18.008617 13.615869 14.297254 -0.189300 N 17.133557 8.929603 18.098532 -0.206713 N 17.247602 9.017317 16.785330 -0.014815 N 17.375076 7.844839 16.206423 -0.200282 N 28.245056 3.149621 34.963967 -0.214137 N 24.151768 2.607840 36.921347 -0.234504 N 27.173877 2.502421 35.479086 -0.009888 N 27.206920 2.426092 36.800077 -0.174389 N 24.109132 2.761760 35.582926 -0.003714 N 23.061402 3.494555 35.240996 -0.223758 N 22.796429 2.053508 32.576394 -0.199938 N 34.449159 21.789422 32.914985 -0.022642 N 34.311877 20.531921 32.382065 -0.250583 N 37.294125 20.253483 32.226676 -0.198302 N 37.498769 21.445223 32.778881 -0.011198 N 38.573145 22.091014 32.290092 -0.216937 N 26.833869 4.322849 32.699518 -0.230057 N 25.661434 3.764757 33.110056 -0.010660 N 24.625428 4.520206 32.840072 -0.189257 N 36.158998 20.381970 36.641350 -0.208076 N 36.044951 20.469684 35.328148 -0.014237 N 35.917475 19.297206 34.749241 -0.199588 N 14.388982 19.755113 2.121669 -0.214137 N 18.482270 20.296894 0.164289 -0.234504 N 15.460161 20.402313 1.606550 -0.009888 N 15.427118 20.478642 0.285559 -0.174389 N 18.524906 20.142974 1.502710 -0.003714 N 19.572636 19.410179 1.844640 -0.223758 N 9.179104 0.303196 4.509242 -0.199938 N 8.184879 1.115312 4.170651 -0.022642 N 8.322161 2.372813 4.703571 -0.250583 N 5.339913 2.651251 4.858960 -0.198302 N 5.135269 1.459511 4.306755 -0.011198 N 4.060893 0.813720 4.795544 -0.216937 N 15.800169 18.581885 4.386118 -0.230057 N 16.972604 19.139977 3.975580 -0.010660 N 18.008610 18.384528 4.245564 -0.189257 N 6.475040 2.522764 0.444286 -0.208076 N 6.589087 2.435050 1.757488 -0.014237 N 6.716563 3.607528 2.336395 -0.199588 N 28.245046 10.659450 20.664487 -0.216019 N 24.151754 11.201231 18.707107 -0.236043 N 27.173866 11.306650 20.149368 -0.007253 N 27.206906 11.382979 18.828377 -0.176038 N 24.109121 11.047311 20.045528 -0.002950 N 23.061390 10.314516 20.387458 -0.224841 N 22.796423 11.755563 23.052060 -0.201524 N 23.790648 12.567679 22.713469 -0.019499 N 23.653367 13.825180 23.246389 -0.250818 N 26.635615 14.103618 23.401778 -0.196674 N 26.840258 12.911878 22.849573 -0.010622 N 27.914635 12.266087 23.338362 -0.215632 N 26.833862 9.486222 22.928936 -0.230097 N 25.661427 10.044314 22.518398 -0.010838 N 24.625421 9.288865 22.788382 -0.189300 N 25.500481 13.975131 18.987104 -0.206713 N 25.386436 13.887417 20.300306 -0.014815 N 25.258962 15.059895 20.879213 -0.200282 O 29.760692 3.925023 31.380011 -0.571921 O 29.967469 5.135398 33.130824 -0.515474 O 15.527323 9.590732 20.806525 -0.531660 O 17.339482 10.776485 21.102839 -0.557446 O 21.250948 5.205491 33.499826 -0.492433 O 21.645311 4.790346 31.529466 -0.616275 O 36.810228 17.125251 32.617929 -0.555550 O 35.121921 17.690118 31.479771 -0.523692 O 14.402433 11.651604 29.525729 -0.211838 O 15.759897 9.956401 27.091057 -0.210740 O 16.399623 8.170134 30.725079 -0.215028 O 13.150485 7.666145 29.429306 -0.202729 O 12.873351 13.020686 12.837193 -0.571476 O 12.666578 14.231061 14.588006 -0.514785 O 27.106704 18.686395 2.263707 -0.532407 O 25.294546 19.872148 2.560021 -0.557744 O 21.383099 14.301154 14.957008 -0.492386 O 20.988733 13.886009 12.986648 -0.616648 O 16.482318 5.672884 14.075111 -0.554777 O 18.170624 6.237751 12.936953 -0.522768 O 28.231610 20.747267 10.982911 -0.211349 O 26.874141 19.052064 8.548239 -0.209791 O 26.234420 17.265797 12.182261 -0.214896 O 29.483556 16.761808 10.886488 -0.202382 O 29.760687 9.884048 24.248443 -0.571476 O 29.967460 8.673673 22.497630 -0.514785 O 15.527334 4.218339 34.821929 -0.532407 O 17.339492 3.032586 34.525615 -0.557744 O 21.250939 8.603580 22.128628 -0.492386 O 21.645305 9.018725 24.098988 -0.616648 O 26.151720 17.231850 23.010525 -0.554777 O 24.463414 16.666983 24.148683 -0.522768 O 14.402428 2.157467 26.102725 -0.211349 O 15.759897 3.852670 28.537397 -0.209791 O 16.399618 5.638937 24.903375 -0.214896 O 13.150482 6.142926 26.199148 -0.202382 O 12.873346 18.979711 5.705625 -0.571921 O 12.666569 17.769336 3.954812 -0.515474 O 27.106715 13.314002 16.279111 -0.531660 O 25.294556 12.128249 15.982797 -0.557446 O 21.383090 17.699243 3.585810 -0.492433 O 20.988727 18.114388 5.556170 -0.616275 O 5.823810 5.779483 4.467707 -0.555550 O 7.512117 5.214616 5.605865 -0.523692 O 28.231605 11.253130 7.559907 -0.211838 O 26.874141 12.948333 9.994579 -0.210740 O 26.234415 14.734600 6.360557 -0.215028 O 29.483553 15.238589 7.656330 -0.202729 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 17.102859 10.955452 15.657556 0.423323 155.285953 0.28739455E+04 0.10182230E+06 24.235061 18.251533 0.984260 2.043844 0.994812 58.575140 168.795820 0.397732 0.434662 -1.120252 0.005631 0.001215 -0.002774 0.006394 -0.012555 -0.000705 -0.007723 0.016063 0.004602 -0.018265 0.003316 0.014949 33.326109 37.624088 -0.549041 3.855818 29.202628 -0.689799 33.151612 -0.000000 2 Zn 16.940000 10.629878 19.199975 0.684629 111.357909 0.21662100E+04 0.71460447E+05 18.711439 15.103885 0.489023 1.979546 0.996585 50.259269 139.434280 0.470146 0.394919 -1.148236 -0.004872 -0.006095 0.069921 0.070355 -0.018917 0.003374 0.000222 -0.018988 0.088350 -0.036027 0.006333 0.029694 24.248626 23.341467 -0.086570 -2.638670 17.320272 -4.488980 32.084138 -0.000001 3 Zn 17.576307 7.626458 14.215295 0.691286 111.134669 0.20596154E+04 0.67032126E+05 18.659719 14.676036 0.599061 2.018047 0.996189 49.569310 136.194390 0.479895 0.392159 -1.151283 0.012207 -0.072502 -0.033052 0.080610 -0.034154 0.024007 -0.007642 -0.026234 -0.015147 -0.041609 -0.005537 0.047147 25.204306 18.469072 3.229494 1.953223 33.910732 7.875168 23.233114 -0.000000 4 Zn 19.849021 13.050577 14.749699 0.696799 107.124199 0.20885511E+04 0.68186184E+05 18.171344 14.768282 0.567982 2.012554 0.996137 49.408422 135.800335 0.479081 0.391603 -1.152117 0.064993 0.045051 -0.023791 0.082582 0.012372 -0.003425 0.003649 0.006516 -0.163772 -0.054950 0.014859 0.040091 23.375994 29.252177 4.039920 -2.856440 19.904993 -5.186251 20.970811 -0.000001 5 Zn 13.969898 12.421282 14.473040 0.698842 105.218238 0.20148137E+04 0.65286702E+05 18.101786 14.592659 0.631379 2.025627 0.996132 49.624746 136.540520 0.476926 0.396338 -1.146967 -0.093630 0.023947 -0.027742 0.100546 0.037616 -0.033162 -0.002856 0.053629 -0.083461 -0.047301 -0.022656 0.069957 23.554856 26.585802 -7.629170 6.359359 21.052468 -4.634276 23.026297 -0.000000 6 Zn 36.189693 22.407819 34.200374 0.424615 155.138467 0.28695946E+04 0.10162229E+06 24.214389 18.233095 0.925725 2.030768 0.994337 58.516565 168.549137 0.398113 0.434442 -1.120475 -0.006022 0.001350 -0.003134 0.006921 0.012478 0.000974 -0.007721 0.017101 0.004192 -0.018520 0.003465 0.015055 33.302263 37.603074 0.554169 -3.836714 29.175198 -0.681344 33.128516 -0.000000 7 Zn 25.694025 19.725541 0.657157 0.683425 111.372219 0.21667928E+04 0.71481217E+05 18.708286 15.102350 0.493054 1.980640 0.996560 50.273756 139.455199 0.470358 0.394733 -1.148424 0.006219 -0.006398 0.069769 0.070337 0.018935 -0.002826 0.000821 -0.018322 0.087576 -0.035754 0.006410 0.029344 24.242824 23.329177 0.088613 2.634765 17.317068 -4.486605 32.082226 -0.000001 8 Zn 35.716240 19.078825 32.758113 0.692399 111.145505 0.20598029E+04 0.67043364E+05 18.665803 14.680590 0.597356 2.017578 0.996253 49.560880 136.200404 0.479605 0.392367 -1.151069 -0.012626 -0.072182 -0.033618 0.080621 0.034115 -0.024387 -0.007473 -0.027203 -0.019033 -0.041884 -0.005778 0.047662 25.213504 18.476705 -3.235994 -1.957138 33.927772 7.876198 23.236033 -0.000000 9 Zn 22.785025 3.954914 33.292517 0.696139 107.156831 0.20895716E+04 0.68226641E+05 18.173744 14.771040 0.569810 2.012830 0.996130 49.421487 135.835603 0.479086 0.391558 -1.152171 -0.064589 0.044425 -0.024309 0.082074 -0.013485 0.004077 0.003684 0.005112 -0.165445 -0.055581 0.014275 0.041306 23.379044 29.259452 -4.046843 2.857106 19.909895 -5.186298 20.967785 -0.000001 10 Zn 28.664147 3.325619 33.015858 0.699314 105.040857 0.20107045E+04 0.65115617E+05 18.077450 14.574005 0.639615 2.028042 0.996168 49.592673 136.380466 0.477450 0.396133 -1.147198 0.093431 0.023902 -0.027138 0.100186 -0.036918 0.034311 -0.002920 0.050827 -0.085064 -0.048046 -0.021433 0.069479 23.521821 26.550114 7.622623 -6.345698 21.031213 -4.625544 22.984135 -0.000000 11 Zn 6.444345 0.496915 2.885262 0.424615 155.138467 0.28695946E+04 0.10162229E+06 24.214389 18.233095 0.925725 2.030768 0.994337 58.516565 168.549137 0.398113 0.434442 -1.120475 0.006022 -0.001350 0.003134 0.006921 0.012478 0.000974 -0.007721 0.017101 0.004192 -0.018520 0.003465 0.015055 33.302263 37.603074 0.554169 -3.836714 29.175198 -0.681345 33.128516 -0.000000 12 Zn 16.940013 3.179193 36.428479 0.683425 111.372219 0.21667928E+04 0.71481217E+05 18.708286 15.102350 0.493054 1.980640 0.996560 50.273756 139.455199 0.470358 0.394733 -1.148424 -0.006219 0.006398 -0.069769 0.070337 0.018935 -0.002826 0.000821 -0.018322 0.087576 -0.035754 0.006410 0.029344 24.242824 23.329177 0.088613 2.634765 17.317068 -4.486605 32.082226 -0.000001 13 Zn 6.917798 3.825909 4.327523 0.692399 111.145505 0.20598029E+04 0.67043363E+05 18.665803 14.680590 0.597356 2.017578 0.996253 49.560880 136.200404 0.479605 0.392367 -1.151069 0.012626 0.072182 0.033618 0.080621 0.034115 -0.024387 -0.007473 -0.027203 -0.019033 -0.041884 -0.005778 0.047662 25.213504 18.476705 -3.235994 -1.957138 33.927773 7.876198 23.236033 -0.000000 14 Zn 19.849013 18.949820 3.793119 0.696139 107.156832 0.20895716E+04 0.68226642E+05 18.173744 14.771040 0.569810 2.012830 0.996130 49.421487 135.835604 0.479086 0.391558 -1.152171 0.064589 -0.044425 0.024309 0.082074 -0.013485 0.004077 0.003684 0.005112 -0.165445 -0.055581 0.014275 0.041306 23.379044 29.259452 -4.046843 2.857106 19.909895 -5.186298 20.967785 -0.000001 15 Zn 13.969891 19.579115 4.069778 0.699314 105.040857 0.20107045E+04 0.65115617E+05 18.077450 14.574005 0.639615 2.028042 0.996168 49.592673 136.380466 0.477450 0.396133 -1.147198 -0.093431 -0.023902 0.027138 0.100186 -0.036918 0.034311 -0.002920 0.050827 -0.085064 -0.048046 -0.021433 0.069479 23.521821 26.550114 7.622623 -6.345698 21.031213 -4.625544 22.984135 -0.000000 16 Zn 25.531179 11.949282 21.428080 0.423323 155.285953 0.28739455E+04 0.10182230E+06 24.235061 18.251533 0.984260 2.043844 0.994812 58.575140 168.795820 0.397732 0.434662 -1.120252 -0.005631 -0.001215 0.002774 0.006394 -0.012555 -0.000705 -0.007723 0.016063 0.004602 -0.018265 0.003316 0.014949 33.326109 37.624088 -0.549041 3.855818 29.202627 -0.689799 33.151612 -0.000000 17 Zn 25.694038 12.274856 17.885661 0.684629 111.357909 0.21662100E+04 0.71460447E+05 18.711439 15.103885 0.489023 1.979546 0.996585 50.259269 139.434280 0.470146 0.394919 -1.148236 0.004872 0.006095 -0.069921 0.070355 -0.018917 0.003374 0.000222 -0.018988 0.088350 -0.036027 0.006333 0.029694 24.248626 23.341467 -0.086569 -2.638670 17.320272 -4.488980 32.084138 -0.000001 18 Zn 25.057731 15.278276 22.870341 0.691286 111.134669 0.20596154E+04 0.67032125E+05 18.659719 14.676036 0.599061 2.018047 0.996189 49.569310 136.194390 0.479895 0.392159 -1.151283 -0.012207 0.072502 0.033052 0.080610 -0.034154 0.024007 -0.007642 -0.026234 -0.015147 -0.041609 -0.005537 0.047147 25.204306 18.469072 3.229494 1.953223 33.910732 7.875168 23.233114 -0.000000 19 Zn 22.785017 9.854157 22.335937 0.696799 107.124198 0.20885511E+04 0.68186185E+05 18.171344 14.768282 0.567982 2.012554 0.996137 49.408422 135.800335 0.479081 0.391603 -1.152117 -0.064993 -0.045051 0.023791 0.082582 0.012372 -0.003425 0.003649 0.006516 -0.163772 -0.054950 0.014859 0.040091 23.375993 29.252177 4.039920 -2.856439 19.904993 -5.186251 20.970810 -0.000001 20 Zn 28.664140 10.483452 22.612596 0.698842 105.218239 0.20148137E+04 0.65286703E+05 18.101786 14.592659 0.631379 2.025627 0.996132 49.624746 136.540521 0.476926 0.396338 -1.146967 0.093630 -0.023947 0.027742 0.100546 0.037616 -0.033162 -0.002856 0.053629 -0.083461 -0.047301 -0.022656 0.069957 23.554856 26.585802 -7.629170 6.359359 21.052469 -4.634277 23.026297 -0.000000 21 H 12.602624 10.811493 11.982369 0.141366 1.139239 0.78581337E+01 0.76525174E+02 1.773978 1.616938 -1.176707 2.332748 0.996860 3.408842 9.393775 0.504107 1.247666 -0.716009 -0.020524 0.030267 -0.004599 0.036858 -0.006373 0.014687 0.001400 0.012179 -0.009107 -0.015555 -0.003213 0.018768 1.870212 1.842475 -0.580272 0.092227 2.328783 0.057948 1.439377 -0.000000 22 H 12.133648 9.048385 10.558281 0.104285 1.139298 0.78361339E+01 0.74784230E+02 1.657774 1.527884 -0.739693 2.520676 0.999736 3.154602 8.074485 0.574497 1.117147 -0.750564 -0.029020 0.005901 -0.024654 0.038533 -0.009111 0.015724 0.008696 -0.010078 -0.017187 -0.024626 0.011282 0.013344 1.748217 2.021788 -0.075952 0.598832 1.422042 0.019576 1.800822 0.000000 23 H 14.476390 15.497967 12.750042 0.120745 1.128311 0.79540666E+01 0.78178908E+02 1.807760 1.660283 -1.041083 2.390554 0.996909 3.540477 10.002666 0.479512 1.299589 -0.704358 -0.037301 -0.001150 -0.007040 0.037977 -0.001474 0.006406 -0.012113 0.006194 -0.034810 -0.019364 0.005291 0.014073 1.920381 2.837230 0.092763 0.196461 1.491206 -0.106673 1.432706 -0.000001 24 H 17.352069 7.887835 32.972839 0.128874 1.115395 0.79924290E+01 0.78104538E+02 1.750864 1.633238 -1.000398 2.413680 0.997527 3.393755 9.345467 0.500792 1.251559 -0.715991 -0.017962 0.014280 0.022575 0.032190 -0.011278 -0.002850 0.004366 0.007404 0.024133 -0.016043 0.003165 0.012878 1.812685 1.644940 -0.288821 -0.227923 1.604868 0.231935 2.188248 0.000000 25 H 13.295424 7.052936 10.554572 0.117101 1.139228 0.77754061E+01 0.74107935E+02 1.667313 1.530693 -0.739417 2.529714 0.999829 3.094699 7.932571 0.568696 1.130015 -0.747939 -0.012778 -0.031597 -0.021388 0.040238 -0.006866 0.015223 0.010964 -0.008813 -0.029157 -0.025481 0.011204 0.014277 1.769755 1.505371 0.234944 0.297674 2.019250 0.555510 1.784645 0.000003 26 H 15.584873 17.391914 11.997203 0.113850 1.167586 0.80826312E+01 0.77669376E+02 1.689340 1.557527 -0.731056 2.532323 0.999822 3.094436 7.925470 0.566317 1.125510 -0.749811 -0.019282 0.029646 -0.019577 0.040423 0.002010 0.005680 -0.014457 0.005003 -0.047382 -0.024157 0.011077 0.013079 1.771460 1.712208 -0.387991 0.285514 1.980342 -0.473313 1.621829 -0.000005 27 H 15.267247 6.860077 11.852569 0.131885 1.118871 0.79048479E+01 0.77355051E+02 1.788094 1.650688 -0.901463 2.466178 0.998792 3.381749 9.445409 0.484220 1.292611 -0.707310 0.021878 -0.033256 -0.004997 0.040119 -0.006477 0.007454 0.013130 -0.006304 -0.023119 -0.019977 0.004982 0.014995 1.868571 1.835955 -0.576407 0.083924 2.307527 0.099676 1.462232 0.000001 28 H 17.870056 17.603986 12.327265 0.113078 1.154022 0.80102653E+01 0.76695794E+02 1.664941 1.541850 -0.737231 2.528964 0.999838 3.087404 7.857858 0.574795 1.112931 -0.752954 0.018674 0.031937 -0.014475 0.039727 0.003622 0.004818 -0.015481 0.007242 -0.048882 -0.025492 0.011826 0.013666 1.721739 1.618508 0.369726 -0.147537 2.077051 -0.381011 1.469660 -0.000002 29 H 19.856813 5.546874 30.054199 0.099609 1.221688 0.91663110E+01 0.91591428E+02 1.778657 1.687777 -0.919266 2.428023 0.998760 3.398360 9.098772 0.525992 1.165377 -0.737683 0.019832 -0.018938 -0.023754 0.036280 -0.006092 -0.002601 0.007744 -0.000037 0.038823 -0.013163 -0.003394 0.016557 1.804709 1.884679 -0.363143 -0.179089 1.657864 0.161923 1.871583 -0.000000 30 H 19.046755 15.936729 13.413875 0.124237 1.130669 0.80627557E+01 0.78764937E+02 1.754671 1.631600 -0.869699 2.473994 0.998952 3.335639 9.108250 0.506386 1.238156 -0.719740 0.037912 0.006018 0.002879 0.038495 0.008812 0.005714 -0.010885 0.009736 -0.037688 -0.021220 0.004854 0.016366 1.826319 2.610199 0.058377 0.156618 1.485630 -0.091986 1.383129 -0.000001 31 H 23.237674 9.862057 11.463170 0.104271 1.201166 0.83259090E+01 0.81165560E+02 1.759086 1.606576 -0.753016 2.513432 0.999702 3.272914 8.637247 0.540460 1.162525 -0.738611 0.035194 0.005219 -0.015512 0.038813 0.003868 -0.013935 0.009186 -0.004067 -0.038043 -0.023579 0.010661 0.012919 1.871376 2.395005 0.294232 -0.538030 1.558837 -0.050612 1.660286 0.000002 32 H 18.076843 6.694155 29.256858 0.121747 1.012164 0.69500246E+01 0.65856723E+02 1.661831 1.535771 -0.891742 2.453993 0.999058 3.399942 9.344267 0.507919 1.272617 -0.710079 -0.001807 -0.005788 -0.031673 0.032248 -0.011628 -0.000222 0.005778 0.007872 0.037926 -0.019261 0.004555 0.014707 1.799892 1.580810 -0.152190 0.401167 1.382830 -0.170934 2.436035 -0.000000 33 H 16.241451 10.893966 29.382949 0.101823 1.330924 0.10871680E+02 0.11365186E+03 1.917808 1.861298 -0.997142 2.396808 0.996824 3.559177 9.827583 0.490297 1.194996 -0.731225 0.032015 0.010063 -0.017064 0.037648 -0.001186 -0.003165 -0.008731 0.007011 -0.040486 -0.017630 0.006961 0.010668 1.993385 2.061967 0.081900 -0.375375 1.980636 0.042377 1.937553 0.000001 34 H 15.544386 10.570204 30.755118 0.095198 1.335409 0.10809533E+02 0.11286595E+03 1.912410 1.846693 -1.117622 2.331787 0.995911 3.640891 10.054602 0.495834 1.183079 -0.732893 0.002096 -0.003502 0.036170 0.036400 -0.001900 -0.003451 0.001157 0.013873 0.028729 -0.012003 0.000932 0.011071 1.993401 1.548605 -0.059885 0.115613 2.096311 -0.040011 2.335285 -0.000000 35 H 17.503406 3.940891 18.298053 0.121308 1.119194 0.75624279E+01 0.71336967E+02 1.628504 1.495606 -0.731291 2.536985 0.999829 3.014716 7.603036 0.585394 1.109186 -0.753979 -0.001240 -0.038939 -0.001777 0.039000 -0.000602 -0.000930 0.001572 -0.038657 0.034371 -0.025089 0.010634 0.014455 1.714158 1.244390 -0.000407 -0.005568 2.492118 0.009009 1.405965 -0.000001 36 H 17.437325 5.103774 20.300677 0.097011 1.217102 0.85369331E+01 0.83696196E+02 1.767948 1.621695 -0.753908 2.508718 0.999624 3.318740 8.766307 0.540797 1.155228 -0.740207 0.006103 -0.021066 0.031775 0.038609 -0.004346 0.001855 -0.001856 -0.032060 0.029383 -0.021587 0.008518 0.013069 1.865139 1.329993 -0.001351 0.041026 1.798339 -0.436492 2.467083 -0.000000 37 H 13.856077 9.989510 27.599130 0.096296 1.381559 0.11411092E+02 0.12167105E+03 2.023764 1.952393 -1.003774 2.390145 0.996059 3.729618 10.663619 0.458572 1.252675 -0.717151 -0.026289 0.024594 -0.005027 0.036349 -0.004699 -0.003979 -0.013201 0.010557 -0.020505 -0.019105 0.008402 0.010703 2.129153 2.257388 -0.397923 0.009802 2.124830 -0.002853 2.005239 -0.000000 38 H 14.420977 8.538355 27.365491 0.085158 1.056862 0.80631891E+01 0.80742382E+02 1.821355 1.735908 -1.426749 2.183814 0.990988 4.139304 12.406119 0.436449 1.401452 -0.680747 -0.004692 -0.029557 -0.012836 0.032564 -0.002059 -0.003111 0.005245 -0.000339 -0.003766 -0.005808 -0.001260 0.007068 1.935499 1.628717 0.192817 0.025893 2.222529 0.172469 1.955251 -0.000000 39 H 19.189594 6.681341 33.614420 0.090649 1.304109 0.95263294E+01 0.97250443E+02 1.932159 1.772188 -1.159295 2.310882 0.996010 3.716444 10.452688 0.485305 1.236304 -0.718344 0.009120 -0.001128 0.031418 0.032734 -0.005363 0.002577 0.001931 0.004885 0.025972 -0.010695 0.001407 0.009288 2.073239 1.789701 -0.188178 0.313076 1.540876 -0.130166 2.889140 -0.000000 40 H 13.885923 8.714407 30.944255 0.098690 1.315663 0.10665659E+02 0.11127880E+03 1.913794 1.850426 -1.136663 2.328334 0.995594 3.646064 10.150461 0.487635 1.203890 -0.727820 0.009068 -0.006363 0.033652 0.035428 0.003550 0.001680 0.002390 -0.022782 0.024677 -0.016114 0.005434 0.010680 1.998624 1.930649 0.099162 0.116056 1.753273 -0.271796 2.311952 -0.000000 41 H 13.005530 9.574561 29.961485 0.097732 1.340142 0.10812226E+02 0.11287272E+03 1.922227 1.853095 -1.012928 2.383749 0.997065 3.581453 9.881405 0.492630 1.190999 -0.731856 -0.024712 0.025540 -0.004206 0.035786 -0.005922 0.009532 0.005215 0.011907 -0.003583 -0.014262 0.001042 0.013220 2.002764 2.035223 -0.260221 -0.022648 2.368181 -0.132606 1.604888 -0.000001 42 H 14.401788 9.181692 22.970843 0.112242 1.150196 0.85693433E+01 0.84877677E+02 1.761603 1.673456 -0.985210 2.411533 0.998175 3.408831 9.329021 0.504600 1.225498 -0.722622 -0.027775 -0.014058 -0.021180 0.037652 0.009517 0.003747 0.000017 0.017108 -0.001864 -0.012682 -0.001238 0.013921 1.801248 1.950914 0.228414 0.309834 1.441672 0.064471 2.011158 0.000000 43 H 16.819140 8.532173 28.852625 0.089349 1.346808 0.11088732E+02 0.11749937E+03 1.982993 1.916887 -1.170200 2.304406 0.995354 3.820544 10.922823 0.465168 1.242632 -0.717926 0.029369 0.013158 -0.013633 0.034950 0.008829 -0.001428 0.004012 0.016151 -0.003634 -0.012902 0.000324 0.012578 2.100306 2.167020 0.018433 -0.255433 1.894007 -0.348901 2.239891 0.000000 44 H 15.753290 7.394210 29.052887 0.087929 0.985981 0.74812680E+01 0.73185895E+02 1.716973 1.656389 -1.112863 2.335642 0.993855 3.868317 11.287429 0.455274 1.375248 -0.687139 -0.010839 -0.031901 -0.005491 0.034137 0.001667 0.003406 -0.000395 -0.022222 0.008336 -0.013353 0.003503 0.009849 1.799762 1.655606 0.188328 0.165842 2.112067 0.156619 1.631613 -0.000000 45 H 19.466706 12.209665 20.953384 0.138052 1.041687 0.73505082E+01 0.70957616E+02 1.729857 1.610787 -0.997033 2.420130 0.998379 3.402381 9.580208 0.479330 1.323702 -0.699920 -0.018402 -0.013166 0.029279 0.037003 0.006891 0.000490 -0.000703 0.005027 0.032831 -0.012838 0.001863 0.010975 1.820278 1.823673 0.319570 -0.418542 1.517275 -0.326593 2.119887 0.000000 46 H 16.322457 12.697492 30.925712 0.127655 1.123465 0.80467453E+01 0.77660524E+02 1.669140 1.568404 -0.997946 2.407466 0.998456 3.218268 8.408841 0.553604 1.146375 -0.742321 0.030933 -0.016310 0.004959 0.035319 -0.007683 0.014053 0.007553 0.012068 -0.033575 -0.022581 0.003449 0.019132 1.751865 1.718023 -0.405523 0.050740 2.166959 0.147049 1.370613 0.000002 47 H 10.151182 4.570350 29.690760 0.115343 1.118941 0.81101056E+01 0.78462127E+02 1.665485 1.578265 -0.974589 2.418553 0.998501 3.233254 8.471107 0.549678 1.151766 -0.741106 -0.015875 -0.031780 -0.020495 0.041012 0.006172 -0.001984 0.012495 -0.011540 0.021860 -0.014905 -0.002777 0.017682 1.702096 1.711734 0.403454 0.000312 1.847839 0.157518 1.546715 -0.000001 48 H 11.839488 5.801179 28.656071 0.127664 1.086011 0.76624611E+01 0.74735970E+02 1.767793 1.632306 -1.234236 2.302024 0.994781 3.576520 10.120099 0.481591 1.303965 -0.702607 0.005180 -0.010744 -0.031839 0.034000 0.009477 -0.000676 0.012533 -0.009450 0.014192 -0.016081 -0.001578 0.017658 1.887017 1.753736 -0.006918 -0.434802 1.486027 0.064702 2.421286 -0.000000 49 H 33.331291 8.267644 31.771264 0.132098 1.076777 0.76772736E+01 0.73094791E+02 1.609190 1.523061 -0.934598 2.439637 0.999009 3.143242 8.108433 0.567764 1.133075 -0.745858 0.008958 0.028402 0.021287 0.036607 0.010299 -0.007319 0.014670 -0.012377 0.018294 -0.022263 0.002807 0.019456 1.654823 1.636612 0.399079 -0.022710 1.852598 0.158653 1.475260 -0.000002 50 H 14.090561 9.039126 25.221941 0.119290 1.071238 0.75950097E+01 0.74221727E+02 1.772973 1.639914 -1.270677 2.272143 0.994850 3.723295 10.689470 0.472018 1.327838 -0.696532 -0.025287 -0.015528 0.004013 0.029945 0.010122 0.002192 0.002433 0.011776 0.026629 -0.016190 0.004878 0.011312 1.905491 2.211190 0.442895 -0.423701 1.585252 -0.275239 1.920031 0.000000 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12.873346 18.979711 5.705625 -0.571921 34.157221 0.50246444E+03 0.11863379E+05 8.361465 6.876771 0.517540 2.217221 0.996998 27.469731 71.302389 0.735035 0.352935 -1.145112 0.012934 -0.022023 -0.013279 0.028786 0.050007 0.010241 0.016945 -0.034313 -0.127797 -0.046001 -0.031415 0.077416 10.180767 11.742555 5.517308 -1.573247 11.417971 -0.149705 7.381775 -0.000001 598 O 12.666569 17.769336 3.954812 -0.515474 29.535300 0.41745822E+03 0.94518996E+04 7.650143 6.339002 0.483779 2.230472 0.996089 26.254523 67.709062 0.749445 0.360961 -1.133654 0.011219 0.005153 0.023566 0.026604 -0.039999 -0.001710 -0.038187 0.037478 0.026063 -0.064315 0.013012 0.051303 9.302367 9.574879 2.132988 -4.146467 6.200993 -1.693754 12.131229 -0.000001 599 O 27.106715 13.314002 16.279111 -0.531660 27.340580 0.42380065E+03 0.96286175E+04 7.164144 6.363966 0.564065 2.242781 0.996917 26.744855 69.019329 0.752278 0.358365 -1.136070 -0.012178 -0.008290 -0.010900 0.018326 -0.039970 0.031371 0.020870 -0.035767 -0.069550 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0.33811671E+03 0.72129442E+04 8.660950 5.616061 0.400414 2.254057 0.999172 22.497444 55.072243 0.820790 0.349807 -1.150435 -0.158542 -0.006928 -0.094956 0.184933 -0.103355 0.012472 0.024222 -0.175750 -0.286147 -0.114037 -0.070326 0.184362 14.102525 6.597606 -3.819950 -0.530063 28.207114 6.276554 7.502855 -0.000000 606 O 26.874141 12.948333 9.994579 -0.210740 33.004161 0.35334455E+03 0.76337389E+04 8.365207 5.771032 0.346535 2.233388 0.999106 22.719359 56.267996 0.802098 0.353460 -1.145576 0.158224 0.067681 0.055929 0.180952 0.058189 -0.101124 -0.050426 0.093179 0.281549 -0.121488 -0.056991 0.178479 12.608515 8.224431 1.612601 -6.324295 6.149220 -3.110371 23.451895 0.000001 607 O 26.234415 14.734600 6.360557 -0.215028 32.314940 0.34544770E+03 0.74139979E+04 8.236571 5.685624 0.462674 2.273681 0.999362 22.601270 55.617203 0.813262 0.350918 -1.148742 -0.068527 0.069548 0.160010 0.187447 -0.075701 0.112066 -0.054859 0.070951 0.215535 -0.121393 -0.063306 0.184699 12.333397 13.613495 -6.444655 7.678149 9.924633 -5.653782 13.462063 0.000000 608 O 29.483553 15.238589 7.656330 -0.202729 34.142338 0.38873622E+03 0.86064106E+04 8.613585 6.122704 0.304068 2.230573 0.997483 22.783662 57.235474 0.765026 0.361629 -1.138359 0.036721 -0.097451 -0.144788 0.178350 0.139354 -0.018864 0.019762 -0.054413 -0.211503 -0.121244 -0.056034 0.177279 12.445348 15.711486 8.585508 -3.828211 13.399317 -2.619067 8.225241 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000019 The total net atomic charge of the unit cell is -0.000011 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= 2226124 The rms potential error without charges in kcal/mol is= 3.01059 The rms potential error with partial charges in kcal/mol is= 0.95610 The RRMSE value at monopole order= 0.31758 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.95681 The RRMSE value at monopole order with cloud penetration is= 0.31781 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30885 The RRMSE value at dipole order= 0.10259 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30187 The RRMSE value at dipole order with cloud penetration= 0.10027 ****************************************************** 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.