196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.290400 0.000000 0.000000 }, { -0.000027 15.290400 0.000000 }, { -7.645318 -7.645331 13.972907 }] Zn -0.000168 -0.000015 1.561333 0.963386 Zn -0.000117 0.000189 12.414369 0.964295 Zn 7.645452 7.645160 12.413670 0.964453 Zn 7.645019 7.645033 1.556582 0.962891 H -1.093385 12.218000 2.521411 0.102996 H -1.451120 10.822198 4.446458 0.086566 H 0.975879 -1.877771 3.583352 0.118491 H 0.996345 -1.916632 6.045099 0.124988 H 1.097210 3.069830 2.524904 0.102360 H 1.454450 4.467737 4.448275 0.086682 H -0.976176 1.877475 3.583212 0.118541 H -0.996459 1.916671 6.044819 0.124068 H 11.633683 0.461754 1.757792 0.112767 H 9.636821 0.236895 3.159693 0.092696 H 3.655154 -0.463469 1.761145 0.112846 H 5.650232 -0.240395 3.165702 0.092301 H -1.084356 3.063324 11.459740 0.112036 H -1.442212 4.447659 9.526588 0.089265 H 1.087121 -3.060863 11.457923 0.111894 H 1.447460 -4.442409 9.523654 0.089393 H -3.664305 -0.466319 12.204775 0.105720 H -5.664506 -0.246965 10.806507 0.089174 H -1.994655 0.702114 10.405484 0.114624 H -2.036069 0.723391 7.940104 0.125335 H 3.664611 0.464026 12.208827 0.105197 H 5.663462 0.244392 10.808602 0.089561 H 1.994918 -0.701392 10.405484 0.114327 H 2.036226 -0.722928 7.940104 0.125484 H 8.103728 -3.987469 12.221124 0.104662 H 7.878510 -1.993740 10.814611 0.089214 H 7.004521 -5.630558 10.404366 0.114286 H 6.963539 9.697938 7.944296 0.124200 H 7.184225 3.987928 12.216792 0.104304 H 7.409317 1.992849 10.812235 0.088746 H 8.286448 5.630822 10.404366 0.114205 H 8.326838 5.592619 7.944296 0.124210 H -4.575236 6.552058 11.447863 0.112290 H -3.183638 6.188318 9.520720 0.090666 H 4.577823 8.741414 11.445767 0.112253 H 3.188860 9.107485 9.517506 0.090674 H 8.108858 3.980763 1.760167 0.105522 H 7.888131 1.982371 3.160951 0.090858 H 6.984764 5.636925 3.565327 0.115088 H 6.943610 5.599135 6.025676 0.125598 H 7.179877 11.308152 1.763381 0.105410 H 7.398818 13.304606 3.166820 0.090414 H 8.305007 9.653331 3.565187 0.114613 H 8.346191 9.691305 6.025397 0.125792 H 10.706911 8.729572 2.512049 0.110823 H 12.096713 9.082380 4.441847 0.089971 H 4.581274 6.564451 2.508975 0.111201 H 3.193653 6.210919 4.440310 0.090591 H 3.979112 7.178336 13.326381 0.106422 H 1.676918 7.726731 12.740497 0.096226 H -3.978675 -7.179121 13.329594 0.105725 H -1.676726 7.563124 12.742453 0.095729 H 14.822195 3.662350 0.655329 0.104506 H 0.079335 5.962786 1.250016 0.096831 H 0.466713 11.626432 0.644850 0.104483 H -0.084355 9.322622 1.222769 0.096027 H 3.973725 8.111475 0.640378 0.106624 H 1.668769 7.564914 1.219276 0.096403 H 11.315030 7.177461 0.650858 0.107307 H 13.616687 7.720417 1.246663 0.096439 H -0.467164 -3.668521 13.322468 0.106223 H 0.079171 -5.972167 12.739239 0.096973 H 0.466608 3.668883 13.325263 0.105738 H -0.079564 5.972081 12.740357 0.095687 C 12.487789 11.463506 1.376890 0.036470 C 13.349087 11.561354 2.490531 -0.137303 C 13.174232 10.732222 3.596766 -0.102583 C 0.549729 -1.049495 4.132487 0.108866 C 0.564624 -1.067169 5.530477 -0.173562 C 2.803475 3.827021 1.377449 0.037435 C 1.943762 3.728158 2.492347 -0.137345 C 2.118367 4.558264 3.597884 -0.102651 C -0.550189 1.049189 4.132348 0.108294 C -0.564881 1.067218 5.530477 -0.171643 C 11.076505 2.408535 0.968881 0.033957 C 10.910675 1.263659 1.764080 -0.137537 C 9.766793 1.126038 2.555784 -0.095375 C 4.212703 12.880700 0.971257 0.033851 C 4.377677 14.024721 1.767712 -0.136981 C 5.520730 -1.128761 2.560954 -0.095308 C -2.797351 3.822329 12.597973 0.034407 C -1.933509 3.719511 11.486428 -0.144702 C -2.107887 4.542375 10.375442 -0.105635 C 2.799560 -3.820119 12.596855 0.035390 C 1.936657 -3.716363 11.484751 -0.144447 C 2.112203 -4.537906 10.372788 -0.105559 C -4.216369 -2.412718 12.997179 0.038875 C -4.385934 -1.269447 12.200723 -0.138224 C -5.532172 -1.134502 11.411953 -0.094918 C -1.116369 0.397534 9.852436 0.111202 C -1.135392 0.412303 8.454447 -0.172395 C 4.215895 2.412092 12.997878 0.037838 C 4.385475 1.267766 12.202819 -0.136489 C 5.531116 1.132682 11.412931 -0.096537 C 1.116642 -0.396955 9.852436 0.110755 C 1.135539 -0.411850 8.454447 -0.172914 C -5.236314 -3.432664 13.001790 0.038617 C -6.383316 -3.266220 12.209945 -0.136304 C 8.768788 -2.123638 11.416424 -0.097275 C 7.287220 8.774380 9.851039 0.109494 C 7.275689 8.794959 8.453050 -0.171570 C 5.235534 3.432038 13.001091 0.037664 C 6.381481 3.266068 12.207570 -0.136371 C 6.519639 2.122583 11.415166 -0.095696 C 8.003732 6.516294 9.851039 0.109587 C 8.014831 6.495436 8.453050 -0.171093 C -3.818599 4.843575 12.594619 0.037575 C -3.918360 5.703441 11.479721 -0.145984 C -3.091673 5.525700 10.372089 -0.102629 C 3.820808 -4.841365 12.593502 0.035466 C 3.921507 -5.700139 11.477765 -0.143717 C 3.095989 -5.521231 10.369434 -0.103323 C 10.056710 3.428481 0.971536 0.037763 C 8.912293 3.259438 1.766455 -0.137730 C 8.776509 2.114333 2.556763 -0.097225 C 7.275810 6.519559 4.118794 0.110306 C 7.264406 6.498980 5.516783 -0.172747 C 5.232498 11.860754 0.973912 0.035613 C 6.376288 12.029170 1.769948 -0.136227 C 6.510987 13.173191 2.561653 -0.097394 C 8.013950 8.770688 4.118654 0.111189 C 8.025405 8.791317 5.516783 -0.172977 C 11.466545 10.442260 1.373537 0.035672 C 11.364244 9.577577 2.484662 -0.146796 C 12.189915 9.749278 3.594111 -0.102532 C 3.823955 4.848879 1.372978 0.034718 C 3.925471 5.715070 2.482986 -0.145269 C 3.100850 5.543042 3.593273 -0.103994 C 0.000018 0.000018 6.248544 0.107495 C 0.000004 0.000157 7.736379 0.102623 C 7.645114 7.645128 7.731209 0.104418 C 7.644975 7.645142 6.238624 0.103822 C 12.650567 12.234537 0.031998 -0.064484 C 3.581715 5.074220 13.674585 0.034792 C 13.705756 13.414497 -0.006567 0.602590 C 3.240052 6.394626 13.344126 -0.135414 C 1.923092 6.712211 13.012130 -0.086485 C 2.640111 3.055863 0.032836 -0.066065 C -3.581819 -5.074477 13.675144 0.032618 C 1.584847 1.875826 -0.005869 0.604171 C -3.239921 -6.395106 13.345943 -0.134060 C -1.923184 -6.712608 13.013248 -0.085153 C 4.589444 -5.006055 13.939372 -0.068687 C 12.719921 4.062045 0.299859 0.030881 C 13.413959 1.583780 0.004471 0.607060 C 14.039326 4.402100 0.636047 -0.139117 C 14.356214 5.717912 0.972934 -0.088099 C -4.589171 5.006176 13.939512 -0.067230 C 2.570294 11.228197 0.296226 0.028475 C 1.876796 13.706850 0.004611 0.605413 C 1.249659 10.886759 0.625707 -0.138542 C 0.930701 9.569182 0.953791 -0.086209 C 5.005370 10.700910 -0.026968 -0.062913 C 3.580303 10.216966 0.298042 0.030840 C 6.060104 9.521255 0.019702 0.601893 C 3.235809 8.896331 0.624170 -0.133254 C 1.917698 8.579893 0.952114 -0.085499 C 10.285386 4.589873 -0.027107 -0.066418 C 11.709988 5.073199 0.301535 0.031943 C 9.230422 5.769450 0.019702 0.604170 C 12.053023 6.392528 0.634510 -0.134876 C 13.369523 6.707201 0.971257 -0.084269 C 4.589634 5.006153 0.024453 -0.066531 C -2.571355 -4.064011 13.671651 0.033597 C 5.769134 6.060885 -0.022217 0.603634 C -1.251331 -4.407124 13.341332 -0.136033 C -0.934814 -5.724695 13.011292 -0.087958 C 10.700662 10.284476 0.025151 -0.065191 C 2.571174 4.063831 13.672070 0.031501 C 9.521163 9.229591 -0.021518 0.603516 C 1.250927 4.407180 13.342729 -0.135846 C 0.934570 5.724604 13.011850 -0.085469 N -0.000262 -0.000109 3.462067 -0.214306 N 0.000207 0.000360 10.520481 -0.216908 N 7.645546 7.645254 10.519363 -0.215342 N 7.644925 7.645091 3.450609 -0.217606 O 14.122255 13.945370 1.075215 -0.566253 O 1.167868 1.345086 1.075634 -0.566376 O 13.903777 1.183696 1.116854 -0.577006 O 1.386345 14.106607 1.116715 -0.576621 O -1.166399 1.342147 12.914180 -0.569832 O 1.166462 -1.341777 12.914459 -0.570343 O -1.387646 -1.188567 12.835373 -0.572682 O 1.387252 1.188785 12.835932 -0.573083 O -6.457399 -6.261233 12.852839 -0.575638 O 6.457616 6.260840 12.852280 -0.574643 O -6.301001 6.475822 12.897273 -0.568425 O 6.301446 -6.475988 12.897412 -0.569065 O 8.834924 6.258197 1.135159 -0.573270 O 6.455351 9.032105 1.135019 -0.571873 O 8.986831 8.811771 1.056771 -0.569530 O 6.303599 6.478533 1.056352 -0.570161 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 -0.000168 -0.000015 1.561333 0.963386 81.820553 0.12143242E+04 0.35130593E+05 16.989864 12.640090 -0.018472 1.894673 0.996217 44.234334 120.071482 0.429100 0.493397 -1.071598 -0.000212 -0.000374 -0.028183 0.028187 -0.003771 0.000467 0.000412 -0.000491 -0.301239 -0.100415 0.046430 0.053985 22.671726 23.314701 0.904623 -0.004254 23.723415 0.002000 20.977062 0.000000 2 Zn -0.000117 0.000189 12.414369 0.964295 81.113483 0.12019881E+04 0.34700881E+05 16.958360 12.620531 -0.030458 1.891322 0.996205 44.246261 120.156947 0.426952 0.496920 -1.069206 0.000458 0.000245 0.027782 0.027787 -0.008807 -0.000102 0.000127 0.008911 -0.296888 -0.098963 0.039612 0.059351 22.607022 22.833712 -0.525694 -0.002803 24.077736 -0.000652 20.909617 0.000000 3 Zn 7.645452 7.645160 12.413670 0.964453 81.379426 0.12057370E+04 0.34828999E+05 16.970333 12.622647 -0.029766 1.891747 0.996140 44.225261 120.052917 0.427896 0.495541 -1.070171 0.000265 0.000532 0.028530 0.028536 -0.007903 0.000393 -0.000040 -0.008916 -0.296796 -0.098933 0.040393 0.058540 22.647033 24.382750 -0.445560 0.002922 22.616656 0.001640 20.941694 0.000001 4 Zn 7.645019 7.645033 1.556582 0.962891 81.115388 0.12009210E+04 0.34667179E+05 16.972108 12.623933 -0.027408 1.891699 0.996165 44.285471 120.312835 0.426379 0.497630 -1.068677 -0.000197 -0.000587 -0.026893 0.026900 0.008277 0.000105 -0.000162 -0.008714 -0.293586 -0.097862 0.039578 0.058285 22.644679 24.317311 0.546716 0.001688 22.665817 0.001115 20.950908 0.000000 5 H -1.093385 12.218000 2.521411 0.102996 1.508425 0.11897176E+02 0.13003323E+03 2.203655 2.029254 -1.642210 2.063533 0.992678 4.515045 13.696162 0.431753 1.297957 -0.700703 0.038418 0.024674 0.003901 0.045825 0.012934 0.007539 -0.001781 0.015069 -0.001783 -0.016551 -0.000606 0.017157 2.332840 2.616404 0.807056 0.025862 2.521054 -0.015921 1.861063 -0.000001 6 H -1.451120 10.822198 4.446458 0.086566 2.008427 0.16590545E+02 0.19036112E+03 2.388650 2.199344 -1.171334 2.260933 0.997640 4.021815 11.166704 0.488238 1.093344 -0.757106 0.029068 0.000256 0.035875 0.046174 0.016392 0.012864 -0.013914 0.007229 0.028614 -0.030491 0.011812 0.018679 2.458639 2.411845 0.213756 0.802896 1.923086 0.159096 3.040987 0.000002 7 H 0.975879 -1.877771 3.583352 0.118491 1.725680 0.13652536E+02 0.15157704E+03 2.307422 2.105496 -1.222317 2.284484 0.995480 3.857458 11.093728 0.453064 1.217662 -0.725437 0.026660 -0.051962 -0.028250 0.064876 -0.016698 0.002597 0.003067 -0.028725 -0.007121 -0.021532 -0.001795 0.023326 2.442966 2.019360 -0.359493 -0.366710 2.596790 0.757535 2.712747 -0.000000 8 H 0.996345 -1.916632 6.045099 0.124988 1.681937 0.13868794E+02 0.15244275E+03 2.145054 2.032073 -1.259484 2.256370 0.996549 3.692280 10.094980 0.499076 1.116532 -0.751748 0.018168 -0.041031 0.018427 0.048509 -0.017798 -0.001481 -0.003390 -0.026191 0.003463 -0.023012 0.001221 0.021791 2.160836 1.773893 -0.328918 0.282737 2.286485 -0.374932 2.422129 0.000003 9 H 1.097210 3.069830 2.524904 0.102360 1.507927 0.11890991E+02 0.12993952E+03 2.202551 2.028257 -1.651597 2.059761 0.992687 4.514991 13.691453 0.432040 1.297357 -0.700833 -0.038771 -0.024780 0.004113 0.046197 0.012739 -0.007553 0.001827 0.014392 -0.001622 -0.016323 -0.000489 0.016812 2.331636 2.612779 0.806329 -0.027428 2.521844 0.014463 1.860286 -0.000001 10 H 1.454450 4.467737 4.448275 0.086682 2.007784 0.16582473E+02 0.19024622E+03 2.388242 2.198878 -1.172391 2.260576 0.997671 4.020800 11.163399 0.488264 1.093413 -0.757091 -0.029181 -0.000072 0.035746 0.046145 0.016332 -0.012792 0.013610 0.006856 0.029084 -0.030236 0.011626 0.018610 2.458337 2.409807 0.213672 -0.801927 1.922462 -0.159772 3.042741 0.000002 11 H -0.976176 1.877475 3.583212 0.118541 1.724900 0.13647036E+02 0.15154416E+03 2.309757 2.107433 -1.235875 2.279540 0.995379 3.857700 11.105853 0.451965 1.220396 -0.724823 -0.026567 0.051915 -0.027921 0.064657 -0.016597 -0.002517 -0.003106 -0.028577 -0.006768 -0.021444 -0.001710 0.023154 2.445660 2.020909 -0.360395 0.367307 2.599980 -0.759133 2.716090 -0.000000 12 H -0.996459 1.916671 6.044819 0.124068 1.687029 0.13919453E+02 0.15312871E+03 2.148681 2.035234 -1.258776 2.256113 0.996534 3.698154 10.113064 0.498923 1.115933 -0.751900 -0.018490 0.041253 0.018508 0.048849 -0.017881 0.001592 0.003459 -0.026357 0.003446 -0.023154 0.001243 0.021911 2.164462 1.776386 -0.330000 -0.283450 2.290721 0.375933 2.426277 0.000003 13 H 11.633683 0.461754 1.757792 0.112767 1.606270 0.13139884E+02 0.14631703E+03 2.265520 2.113135 -1.523588 2.128650 0.993329 4.284783 12.856187 0.431627 1.274366 -0.708303 0.030327 -0.042496 0.004015 0.052362 -0.014254 -0.006680 -0.015151 -0.013401 -0.025970 -0.024752 0.001470 0.023282 2.375691 2.682744 -0.732713 -0.071307 2.671899 0.037656 1.772430 -0.000001 14 H 9.636821 0.236895 3.159693 0.092696 1.929760 0.16078765E+02 0.18356218E+03 2.359490 2.192855 -1.136616 2.285188 0.997958 3.950781 11.042334 0.478385 1.121497 -0.750207 -0.006114 -0.041781 0.021508 0.047388 -0.009866 -0.015377 -0.016490 -0.004204 -0.034608 -0.030668 0.013199 0.017468 2.414659 1.976899 0.221274 -0.145670 2.976856 -0.716565 2.290221 0.000001 15 H 3.655154 -0.463469 1.761145 0.112846 1.606487 0.13142399E+02 0.14637613E+03 2.267349 2.114594 -1.528144 2.126833 0.993336 4.286423 12.869394 0.431023 1.275882 -0.707976 -0.030292 0.042594 0.003652 0.052394 -0.014224 0.006473 0.015112 -0.013372 -0.025622 -0.024535 0.001290 0.023245 2.377773 2.684704 -0.733972 0.071673 2.674433 -0.037634 1.774182 -0.000001 16 H 5.650232 -0.240395 3.165702 0.092301 1.929340 0.16072098E+02 0.18345605E+03 2.358439 2.191862 -1.128170 2.288142 0.997894 3.950955 11.039756 0.478698 1.120948 -0.750344 0.005867 0.041916 0.021785 0.047602 -0.009712 0.015429 0.016438 -0.004426 -0.034324 -0.030573 0.013131 0.017442 2.413539 1.975764 0.219923 0.145033 2.973180 0.716773 2.291672 0.000000 17 H -1.084356 3.063324 11.459740 0.112036 1.676365 0.13652459E+02 0.15357397E+03 2.335269 2.156418 -1.535297 2.123167 0.992990 4.347627 13.135577 0.426298 1.277280 -0.707494 0.045210 -0.023830 -0.005294 0.051379 -0.016950 -0.013395 -0.001819 0.022304 -0.002334 -0.023128 -0.002354 0.025482 2.465928 2.720248 -0.799159 0.043625 2.708402 -0.024857 1.969133 -0.000001 18 H -1.442212 4.447659 9.526588 0.089265 1.956467 0.16064579E+02 0.18253958E+03 2.333391 2.153819 -1.171608 2.263022 0.997646 3.951202 10.857405 0.497781 1.082880 -0.760209 0.031994 0.000220 -0.034257 0.046874 -0.017657 -0.012674 -0.013472 0.008161 0.025273 -0.030971 0.013392 0.017579 2.403579 2.333436 -0.176502 -0.770842 1.891363 0.162261 2.985938 0.000002 19 H 1.087121 -3.060863 11.457923 0.111894 1.676392 0.13651368E+02 0.15355581E+03 2.335064 2.156138 -1.534441 2.123771 0.992903 4.348064 13.135859 0.426391 1.277051 -0.707539 -0.045373 0.023743 -0.005567 0.051511 -0.016996 0.013276 0.002018 0.022218 -0.002523 -0.023200 -0.002163 0.025363 2.465745 2.720531 -0.799402 -0.043397 2.707188 0.024575 1.969517 -0.000001 20 H 1.447460 -4.442409 9.523654 0.089393 1.952946 0.16026563E+02 0.18201181E+03 2.331499 2.151998 -1.178760 2.260724 0.997678 3.947010 10.845375 0.497705 1.083614 -0.760030 -0.031919 0.000271 -0.034383 0.046916 -0.017524 0.012430 0.013645 0.008031 0.025176 -0.030830 0.013449 0.017380 2.401805 2.330304 -0.177287 0.769709 1.890497 -0.163326 2.984613 0.000002 21 H -3.664305 -0.466319 12.204775 0.105720 1.540363 0.12370743E+02 0.13633480E+03 2.230560 2.068148 -1.644216 2.068807 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0.012671 0.012981 -0.008785 0.015002 -0.029179 -0.024408 0.002896 0.021512 2.357603 2.639159 0.766673 0.009047 2.658560 -0.017841 1.775091 -0.000002 30 H 7.878510 -1.993740 10.814611 0.089214 1.908116 0.15827494E+02 0.17997290E+03 2.333941 2.168588 -1.137983 2.279090 0.997988 3.975973 11.088440 0.483435 1.114226 -0.751472 -0.041159 0.006742 -0.021434 0.046893 0.009477 0.016105 -0.015144 0.004674 -0.033619 -0.029961 0.012755 0.017205 2.392370 2.938734 -0.190567 0.705737 1.981387 -0.120840 2.256989 -0.000000 31 H 7.004521 -5.630558 10.404366 0.114286 1.665802 0.13133172E+02 0.14541961E+03 2.297046 2.094596 -1.429878 2.191029 0.991505 4.039974 11.871766 0.441561 1.252744 -0.715273 -0.015912 0.055079 0.029819 0.064622 -0.012222 0.001324 0.004858 -0.042311 0.007531 -0.025917 0.001857 0.024060 2.438743 1.939368 -0.271560 -0.257192 2.701210 0.808020 2.675649 -0.000000 32 H 6.963539 9.697938 7.944296 0.124200 1.764157 0.14810815E+02 0.16580397E+03 2.237762 2.119532 -1.260749 2.255961 0.996566 3.751508 10.414675 0.481014 1.137450 -0.746868 -0.017154 0.041688 -0.017749 0.048448 -0.012933 0.004142 -0.002221 -0.035467 0.002692 -0.022847 0.000796 0.022051 2.248546 1.782987 -0.296083 0.079206 2.437218 -0.437857 2.525434 0.000003 33 H 7.184225 3.987928 12.216792 0.104304 1.542975 0.12385267E+02 0.13655120E+03 2.233531 2.069541 -1.576061 2.096433 0.991972 4.458172 13.522916 0.428392 1.296803 -0.701804 0.040097 0.028773 -0.001293 0.049370 0.012744 -0.012993 0.008851 0.014853 -0.029042 -0.024482 0.002996 0.021486 2.360617 2.640963 0.767537 -0.010718 2.663126 0.015788 1.777763 -0.000002 34 H 7.409317 1.992849 10.812235 0.088746 1.911921 0.15866064E+02 0.18050132E+03 2.335873 2.170292 -1.138357 2.278615 0.997999 3.979723 11.097653 0.483611 1.113265 -0.751718 0.041327 -0.006822 -0.021490 0.047077 0.009583 -0.016254 0.015202 0.004480 -0.033524 -0.030133 0.012877 0.017257 2.394271 2.939628 -0.190791 -0.707203 1.982283 0.121293 2.260902 -0.000000 35 H 8.286448 5.630822 10.404366 0.114205 1.666110 0.13136722E+02 0.14549146E+03 2.299293 2.096440 -1.435517 2.189403 0.991431 4.039041 11.876406 0.440805 1.254611 -0.714895 0.015867 -0.055168 0.029703 0.064634 -0.012142 -0.001210 -0.004777 -0.042377 0.007463 -0.025870 0.001829 0.024042 2.441252 1.940666 -0.271848 0.257416 2.704282 -0.809450 2.678808 -0.000000 36 H 8.326838 5.592619 7.944296 0.124210 1.765622 0.14824435E+02 0.16598832E+03 2.238534 2.120135 -1.263146 2.254880 0.996561 3.752895 10.418244 0.481090 1.137051 -0.746962 0.017295 -0.041605 -0.017705 0.048411 -0.012970 -0.004078 0.002345 -0.035864 0.003149 -0.023074 0.000886 0.022188 2.249300 1.783283 -0.296263 -0.079447 2.438331 0.438419 2.526285 0.000003 37 H -4.575236 6.552058 11.447863 0.112290 1.669876 0.13583564E+02 0.15254584E+03 2.327002 2.149429 -1.517287 2.131813 0.992975 4.324502 13.038122 0.427618 1.275451 -0.708026 -0.024060 0.045537 -0.005699 0.051817 -0.016916 -0.001570 -0.013549 -0.021994 -0.001078 -0.023093 -0.002356 0.025449 2.456261 2.709276 -0.798149 -0.032630 2.700699 0.045242 1.958806 -0.000001 38 H -3.183638 6.188318 9.520720 0.090666 1.951151 0.16077498E+02 0.18270046E+03 2.330327 2.156334 -1.172375 2.265497 0.997705 3.934019 10.806230 0.496981 1.084538 -0.760012 -0.000428 0.031849 -0.034872 0.047229 -0.017861 -0.013307 -0.012820 -0.007716 0.025562 -0.031098 0.013432 0.017666 2.389867 1.883325 -0.168301 0.135910 2.320490 -0.749990 2.965786 0.000002 39 H 4.577823 8.741414 11.445767 0.112253 1.672723 0.13608931E+02 0.15290806E+03 2.329929 2.151611 -1.524801 2.128764 0.993076 4.328133 13.054056 0.427331 1.275660 -0.707969 0.024054 -0.045335 -0.005647 0.051631 -0.016988 0.001619 0.013634 -0.022209 -0.001080 -0.023245 -0.002352 0.025596 2.459649 2.712565 -0.800750 0.032388 2.705073 -0.045036 1.961308 -0.000001 40 H 3.188860 9.107485 9.517506 0.090674 1.947669 0.16042266E+02 0.18220252E+03 2.327541 2.153960 -1.170001 2.266591 0.997721 3.931908 10.798003 0.497252 1.084528 -0.760004 0.000396 -0.031976 -0.035049 0.047445 -0.017702 0.013216 0.012696 -0.007724 0.025573 -0.030857 0.013297 0.017560 2.387040 1.881987 -0.168924 -0.136864 2.316137 0.747914 2.962996 0.000002 41 H 8.108858 3.980763 1.760167 0.105522 1.538212 0.12357534E+02 0.13616300E+03 2.229075 2.067563 -1.635872 2.072144 0.992245 4.445270 13.477727 0.428511 1.297230 -0.701778 -0.040309 0.028400 0.001177 0.049323 -0.012665 -0.013641 -0.008880 0.014473 -0.029188 -0.024874 0.003235 0.021638 2.350991 2.626359 -0.758420 -0.010559 2.654652 -0.014682 1.771961 -0.000002 42 H 7.888131 1.982371 3.160951 0.090858 1.892146 0.15705505E+02 0.17825701E+03 2.322300 2.161632 -1.136578 2.281498 0.998026 3.959403 11.035367 0.483692 1.115688 -0.751157 -0.041403 -0.006945 0.021519 0.047176 -0.009431 -0.016484 -0.015048 0.004690 -0.033807 -0.030153 0.012631 0.017522 2.373283 2.895513 0.195559 -0.694286 1.972003 -0.122785 2.252333 -0.000000 43 H 6.984764 5.636925 3.565327 0.115088 1.665301 0.13141092E+02 0.14550895E+03 2.295885 2.094837 -1.442352 2.186596 0.991255 4.032603 11.844776 0.441720 1.252277 -0.715439 -0.016591 -0.054755 -0.029722 0.064473 0.012451 -0.001389 0.004818 -0.042510 0.007157 -0.026068 0.001783 0.024285 2.435969 1.945273 0.278159 0.267895 2.689979 0.804096 2.672654 0.000000 44 H 6.943610 5.599135 6.025676 0.125598 1.754870 0.14729084E+02 0.16463068E+03 2.229125 2.113276 -1.253251 2.260271 0.996614 3.735742 10.356539 0.481951 1.137020 -0.747077 -0.017946 -0.041336 0.017438 0.048320 0.013644 -0.004239 -0.002407 -0.035131 0.003077 -0.023191 0.000830 0.022361 2.237574 1.778959 0.292388 -0.080200 2.417161 -0.434316 2.516601 0.000003 45 H 7.179877 11.308152 1.763381 0.105410 1.543763 0.12409422E+02 0.13688159E+03 2.234252 2.071689 -1.591747 2.090854 0.991977 4.454497 13.514100 0.428138 1.296966 -0.701795 0.040252 -0.028341 0.001220 0.049243 -0.012716 0.013461 0.008927 0.014560 -0.029586 -0.024858 0.003206 0.021652 2.356910 2.633348 -0.762071 0.010843 2.661508 0.014913 1.775874 -0.000002 46 H 7.398818 13.304606 3.166820 0.090414 1.891514 0.15698529E+02 0.17814654E+03 2.321237 2.160736 -1.132918 2.283014 0.997984 3.958788 11.030357 0.483963 1.115259 -0.751278 0.041554 0.007081 0.021498 0.047318 -0.009499 0.016572 0.015075 0.004684 -0.033378 -0.030207 0.012634 0.017573 2.372120 2.891769 0.194160 0.694386 1.970958 0.122125 2.253632 -0.000000 47 H 8.305007 9.653331 3.565187 0.114613 1.663230 0.13121218E+02 0.14527229E+03 2.296717 2.095355 -1.429564 2.192169 0.991425 4.033460 11.856844 0.440885 1.254794 -0.714891 0.016824 0.055108 -0.029750 0.064846 0.012327 0.001422 -0.004950 -0.042340 0.007083 -0.025932 0.001720 0.024212 2.437144 1.946223 0.277915 -0.268057 2.691360 -0.804898 2.673850 0.000000 48 H 8.346191 9.691305 6.025397 0.125792 1.750623 0.14687428E+02 0.16406939E+03 2.227099 2.111601 -1.258709 2.258970 0.996696 3.730515 10.343252 0.481632 1.138438 -0.746751 0.017771 0.041453 0.017590 0.048411 0.013710 0.004200 0.002272 -0.034666 0.003222 -0.023071 0.000913 0.022159 2.235474 1.777611 0.291719 0.079792 2.414808 0.433150 2.514003 0.000003 49 H 10.706911 8.729572 2.512049 0.110823 1.680730 0.13697790E+02 0.15416345E+03 2.335949 2.157257 -1.534683 2.122922 0.992930 4.354088 13.145068 0.427160 1.274044 -0.708164 -0.024286 -0.045118 0.005499 0.051533 0.017008 0.001774 -0.013397 -0.022401 -0.001375 -0.023259 -0.002219 0.025478 2.466595 2.720687 0.801310 0.029589 2.714869 0.043763 1.964229 -0.000001 50 H 12.096713 9.082380 4.441847 0.089971 1.948564 0.16063995E+02 0.18250987E+03 2.327932 2.155215 -1.167176 2.266787 0.997658 3.935708 10.810001 0.497181 1.084324 -0.760045 -0.000805 -0.031230 0.035328 0.047160 0.017873 0.013346 -0.012284 -0.007991 0.025993 -0.030925 0.013605 0.017320 2.388339 1.884968 0.169606 -0.141560 2.326840 -0.757768 2.953210 0.000002 51 H 4.581274 6.564451 2.508975 0.111201 1.681171 0.13703968E+02 0.15424965E+03 2.336528 2.157895 -1.532747 2.123652 0.993019 4.352064 13.139471 0.427054 1.274224 -0.708142 0.024116 0.044926 0.005701 0.051307 0.017136 -0.001869 0.013289 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-0.000000 174 C 9.521163 9.229591 -0.021518 0.603516 24.076946 0.26755348E+03 0.56856852E+04 8.096733 6.052422 -0.291687 1.972907 0.996662 23.139925 67.588312 0.561377 0.513427 -0.989598 -0.039567 -0.029915 -0.000385 0.049604 -0.079428 -0.001150 -0.001951 -0.030497 -0.134576 -0.058775 -0.044537 0.103312 10.311022 12.384515 5.906411 0.010088 10.730253 -0.100272 7.818297 -0.000000 175 C 1.250927 4.407180 13.342729 -0.135846 40.988754 0.52471680E+03 0.12946640E+05 10.366178 7.668296 0.014587 1.967824 0.999377 30.986089 91.642502 0.590704 0.420246 -1.060404 0.012052 0.027700 -0.005382 0.030684 0.024646 -0.009591 0.014495 -0.002907 0.021558 -0.035099 0.012410 0.022689 12.535278 17.193767 -1.113566 1.655420 15.125173 -1.694598 5.286893 0.000000 176 C 0.934570 5.724604 13.011850 -0.085469 37.141916 0.49042244E+03 0.11895593E+05 9.696800 7.388750 0.058287 1.981329 0.999689 30.269470 88.710100 0.604905 0.417448 -1.062366 0.032260 -0.016637 0.020369 0.041622 -0.016130 0.005778 0.004911 0.043729 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73.887154 0.652396 0.394433 -1.098078 0.000115 0.000293 -0.145809 0.145809 0.002975 -0.000299 -0.000292 0.010508 -0.213006 -0.071004 0.029464 0.041540 11.455921 5.930189 -1.998903 0.000975 10.637131 -0.000621 17.800442 -0.000000 180 N 7.644925 7.645091 3.450609 -0.217606 37.451059 0.49179975E+03 0.11714803E+05 9.420673 7.192253 -0.035696 2.033436 0.997536 27.111262 74.043110 0.651908 0.394433 -1.098008 0.000025 -0.000439 0.144912 0.144913 -0.004447 -0.000153 -0.000692 0.011398 -0.215237 -0.071751 0.028649 0.043101 11.466980 5.961728 2.022656 -0.001483 10.612610 -0.000452 17.826602 -0.000001 181 O 14.122255 13.945370 1.075215 -0.566253 40.059565 0.61019181E+03 0.15195311E+05 9.434415 7.705924 0.008137 2.051272 0.995862 28.221776 76.401166 0.673982 0.364934 -1.130233 -0.002733 0.006297 -0.033215 0.033917 -0.042467 0.034676 0.039701 0.013104 -0.050935 -0.079162 0.027697 0.051465 11.479246 11.146909 5.090548 3.014057 13.792011 3.189414 9.498819 0.000001 182 O 1.167868 1.345086 1.075634 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11.958419 13.730355 -4.687564 -4.132936 11.380056 3.349320 10.764846 -0.000000 185 O -1.166399 1.342147 12.914180 -0.569832 42.584333 0.64474290E+03 0.16274788E+05 9.836654 7.930649 -0.131101 2.005612 0.995029 28.431857 77.438148 0.663308 0.365816 -1.129797 0.004810 -0.002735 0.036902 0.037315 0.043563 -0.041831 0.039582 0.009164 -0.051459 -0.084368 0.031343 0.053025 12.062277 11.346700 -5.187733 -3.092587 14.472997 3.579760 10.367133 0.000000 186 O 1.166462 -1.341777 12.914459 -0.570343 42.589443 0.64475688E+03 0.16274610E+05 9.835700 7.929540 -0.126192 2.006992 0.995041 28.432460 77.428906 0.663529 0.365705 -1.129926 -0.005134 0.002945 0.036496 0.036972 0.043965 0.041650 -0.039288 0.008919 -0.050477 -0.084221 0.030996 0.053225 12.061052 11.343871 -5.187039 3.090733 14.469497 -3.580477 10.369788 0.000000 187 O -1.387646 -1.188567 12.835373 -0.572682 39.312179 0.60933217E+03 0.15192094E+05 9.364134 7.734301 -0.095473 2.010777 0.995770 28.627456 77.939588 0.667303 0.368145 -1.126013 0.010728 0.004552 0.037269 0.039049 -0.040017 -0.051948 -0.037746 -0.017084 -0.040008 -0.088802 0.040302 0.048500 11.243189 12.924427 4.570195 -3.626506 11.095482 -3.265661 9.709659 0.000000 188 O 1.387252 1.188785 12.835932 -0.573083 39.234637 0.60796330E+03 0.15147398E+05 9.346532 7.721425 -0.079459 2.015859 0.995953 28.607086 77.822635 0.668492 0.367747 -1.126470 -0.010589 -0.004266 0.037209 0.038921 -0.040492 0.051960 0.037374 -0.016928 -0.039949 -0.088840 0.039777 0.049063 11.219957 12.898193 4.557784 3.619771 11.069105 3.256849 9.692572 0.000000 189 O -6.457399 -6.261233 12.852839 -0.575638 39.478359 0.61313028E+03 0.15309978E+05 9.392154 7.759273 -0.095566 2.010099 0.995779 28.680155 78.132637 0.666137 0.368231 -1.125990 -0.003649 -0.010203 0.037448 0.038984 -0.040047 0.038887 0.051791 0.014667 -0.040262 -0.089240 0.040838 0.048401 11.315606 11.337754 4.706833 3.328683 12.974159 3.655539 9.634905 0.000000 190 O 6.457616 6.260840 12.852280 -0.574643 39.460725 0.61277992E+03 0.15299399E+05 9.390979 7.758310 -0.096582 2.010023 0.995790 28.668211 78.101353 0.666002 0.368350 -1.125873 0.004235 0.010506 0.037834 0.039494 -0.039436 -0.038648 -0.051809 0.015912 -0.040285 -0.088847 0.041053 0.047793 11.314089 11.337596 4.705652 -3.328267 12.972394 -3.653182 9.632275 0.000000 191 O -6.301001 6.475822 12.897273 -0.568425 42.553735 0.64239298E+03 0.16200211E+05 9.832890 7.914957 -0.126684 2.007409 0.995048 28.394603 77.293052 0.664138 0.365702 -1.129917 -0.003175 0.005192 0.035983 0.036494 0.044075 0.039718 -0.041727 -0.009059 -0.051156 -0.084675 0.031272 0.053403 12.043585 14.502381 -5.058821 3.591412 11.131306 -3.036553 10.497067 0.000000 192 O 6.301446 -6.475988 12.897412 -0.569065 42.565133 0.64243052E+03 0.16201300E+05 9.834665 7.915313 -0.126034 2.007628 0.995076 28.394312 77.291128 0.664112 0.365714 -1.129915 0.003601 -0.005533 0.035580 0.036187 0.043833 -0.039653 0.041279 -0.008617 -0.053179 -0.084268 0.030905 0.053363 12.046778 14.507159 -5.061768 -3.593481 11.132406 3.036510 10.500769 0.000000 193 O 8.834924 6.258197 1.135159 -0.573270 39.419124 0.61078220E+03 0.15237356E+05 9.382146 7.743965 -0.092871 2.011377 0.995891 28.645997 78.014367 0.666824 0.368190 -1.125975 -0.005274 0.011067 -0.037311 0.039273 0.040421 -0.037656 0.052146 0.016644 -0.039980 -0.089096 0.040080 0.049015 11.270160 11.190724 -4.577846 -3.291562 12.867423 3.625324 9.752332 -0.000000 194 O 6.455351 9.032105 1.135019 -0.571873 39.334790 0.60906883E+03 0.15183005E+05 9.366888 7.731384 -0.088505 2.013066 0.995906 28.614643 77.883441 0.667629 0.368027 -1.126169 0.004842 -0.010670 -0.037733 0.039511 0.040249 0.038353 -0.052976 0.016043 -0.039417 -0.090001 0.040987 0.049014 11.251530 11.163484 -4.568406 3.288023 12.850008 -3.622023 9.741098 -0.000000 195 O 8.986831 8.811771 1.056771 -0.569530 42.549808 0.64448793E+03 0.16267969E+05 9.835471 7.931674 -0.133451 2.004794 0.995009 28.428950 77.448375 0.662890 0.366055 -1.129528 -0.002989 -0.005403 -0.036319 0.036840 -0.043135 -0.039816 -0.041650 -0.008359 -0.052033 -0.084181 0.031653 0.052528 12.068361 14.584837 5.190994 -3.598716 11.276450 -3.075637 10.343795 0.000000 196 O 6.303599 6.478533 1.056352 -0.570161 42.570931 0.64488850E+03 0.16280202E+05 9.837017 7.932778 -0.131835 2.005206 0.995029 28.437953 77.471633 0.663031 0.365929 -1.129653 0.003023 0.004429 -0.036124 0.036520 -0.042957 0.039791 0.042300 -0.009456 -0.052586 -0.084545 0.031795 0.052750 12.069858 14.591438 5.192315 3.601585 11.273510 3.073728 10.344627 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000139 The total net atomic charge of the unit cell is 0.000001 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= 193016 The rms potential error without charges in kcal/mol is= 5.63662 The rms potential error with partial charges in kcal/mol is= 0.74244 The RRMSE value at monopole order= 0.13172 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74426 The RRMSE value at monopole order with cloud penetration is= 0.13204 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35881 The RRMSE value at dipole order= 0.06366 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34753 The RRMSE value at dipole order with cloud penetration= 0.06166 ****************************************************** 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.