184 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.690000 0.000000 0.000000 }, { -5.082151 13.230483 0.000000 }, { 0.000000 0.000000 17.998000 }] Zn 10.372726 1.499543 2.998107 0.796179 Zn 5.548509 11.394753 2.607190 0.920953 Zn 8.188949 5.214398 7.303768 0.820752 Zn 4.621198 5.115699 11.997107 0.796179 Zn 4.363265 8.450971 11.606190 0.920953 Zn 6.804975 1.400844 16.302768 0.820752 Zn -3.764877 11.730940 14.999893 0.796179 Zn 1.059340 1.835730 15.390810 0.920953 Zn -1.581100 8.016085 10.694232 0.820752 Zn 1.986651 8.114784 6.000893 0.796179 Zn 2.244584 4.779512 6.391810 0.920953 Zn -0.197126 11.829639 1.695232 0.820752 H 5.666288 13.018795 4.411310 0.405759 H 8.106623 3.348635 4.539096 0.082877 H 8.662858 7.612820 7.638351 0.272736 H 6.448620 7.610174 8.000111 0.114390 H 6.218626 7.432885 6.461282 0.106825 H 1.053222 1.570458 0.685724 0.084815 H 8.199261 7.246336 4.967448 0.109482 H -2.064963 7.320426 5.613576 0.129212 H 5.876642 9.631792 7.015620 0.122289 H 7.301504 9.720436 7.668948 0.117648 H -2.377568 9.552409 6.153516 0.119235 H -2.639583 9.367182 4.614687 0.122880 H 7.380314 10.580417 5.600978 0.320534 H 6.831808 9.369828 5.007044 0.313264 H 4.245485 6.826929 13.410310 0.405759 H 6.887302 3.266606 13.538096 0.082877 H 1.248915 12.232905 16.637351 0.272736 H 3.463154 12.235551 16.999111 0.114390 H 3.693148 12.412839 15.460282 0.106825 H 2.250703 5.044783 9.684724 0.084815 H 1.712513 12.599389 13.966448 0.109482 H 0.286737 12.525298 14.612576 0.129212 H 4.035131 10.213933 16.014620 0.122289 H 2.610270 10.125289 16.667948 0.117648 H 0.599342 10.293316 15.152516 0.119235 H 0.861356 10.478543 13.613687 0.122879 H 2.531460 9.265307 14.599978 0.320534 H 3.079966 10.475896 14.006044 0.313264 H 0.941561 0.211688 13.586690 0.405759 H -1.498774 9.881848 13.458904 0.082877 H -2.055009 5.617663 10.359649 0.272736 H 0.159229 5.620309 9.997889 0.114390 H 0.389223 5.797598 11.536718 0.106825 H 5.554627 11.660025 17.312276 0.084815 H -1.591412 5.984147 13.030552 0.109482 H 8.672812 5.910057 12.384424 0.129212 H 0.731207 3.598691 10.982380 0.122289 H -0.693655 3.510047 10.329052 0.117648 H 8.985417 3.678074 11.844484 0.119235 H 9.247432 3.863301 13.383313 0.122880 H -0.772465 2.650066 12.397022 0.320534 H -0.223959 3.860655 12.990956 0.313264 H 2.362364 6.403554 4.587690 0.405759 H -0.279453 9.963877 4.459904 0.082877 H 5.358934 0.997578 1.360649 0.272736 H 3.144695 0.994932 0.998889 0.114390 H 2.914701 0.817644 2.537718 0.106825 H 4.357146 8.185700 8.313276 0.084815 H 4.895336 0.631094 4.031552 0.109482 H 6.321112 0.705185 3.385424 0.129212 H 2.572718 3.016550 1.983380 0.122289 H 3.997579 3.105194 1.330052 0.117648 H 6.008507 2.937167 2.845484 0.119235 H 5.746493 2.751940 4.384313 0.122879 H 4.076389 3.965176 3.398022 0.320533 H 3.527883 2.754587 3.991956 0.313264 C -0.594450 3.294390 5.134829 -0.031921 C 8.962283 3.449187 4.888257 0.172251 C -0.610205 4.774881 7.350383 0.584440 C -1.127384 4.097481 6.144517 -0.023853 C 9.757912 1.910482 15.546672 0.593702 C 10.270133 1.782146 16.937918 -0.033087 C 6.803800 7.829800 7.125408 -0.100951 C 0.731941 2.790309 4.702877 0.581530 C 0.193043 1.624703 0.334763 0.179234 C -2.974078 7.651188 5.681969 -0.087781 C 6.789061 9.307645 6.956227 -0.059975 C -2.970214 9.147556 5.500189 -0.061255 C 8.383672 1.787438 0.831508 0.596040 C 9.740167 1.704086 0.212376 -0.025086 C 3.898374 3.320851 14.133829 -0.031921 C 6.031641 3.166055 13.887257 0.172251 C 3.914130 1.840360 16.349383 0.584440 C 4.431309 2.517761 15.143517 -0.023853 C 5.236012 4.704760 6.547672 0.593702 C 4.723791 4.833095 7.938918 -0.033087 C 3.107973 12.015925 16.124408 -0.100951 C 2.571983 3.824933 13.701877 0.581530 C 3.110882 4.990538 9.333763 0.179234 C 1.195851 12.194536 14.680969 -0.087781 C 3.122713 10.538080 15.955227 -0.059975 C 1.191988 10.698169 14.499189 -0.061255 C 6.610252 4.827803 9.830508 0.596040 C 5.253758 4.911155 9.211376 -0.025086 C 7.202299 9.936093 12.863171 -0.031921 C -2.354434 9.781296 13.109743 0.172251 C 7.218054 8.455602 10.647617 0.584440 C 7.735233 9.133002 11.853483 -0.023853 C -3.150063 11.320001 2.451328 0.593702 C -3.662284 11.448337 1.060082 -0.033087 C -0.195951 5.400683 10.872592 -0.100951 C 5.875908 10.440174 13.295123 0.581530 C 6.414806 11.605780 17.663237 0.179234 C -2.108073 5.579295 12.316031 -0.087781 C -0.181212 3.922838 11.041773 -0.059975 C 9.578063 4.082927 12.497811 -0.061255 C -1.775823 11.443045 17.166492 0.596040 C -3.132318 11.526397 17.785624 -0.025086 C 2.709475 9.909632 3.864171 -0.031921 C 0.576208 10.064428 4.110743 0.172251 C 2.693719 11.390123 1.648617 0.584440 C 2.176540 10.712722 2.854483 -0.023853 C 1.371837 8.525723 11.450328 0.593702 C 1.884058 8.397388 10.059082 -0.033087 C 3.499876 1.214558 1.873592 -0.100951 C 4.035866 9.405550 4.296123 0.581530 C 3.496967 8.239945 8.664237 0.179234 C 5.411998 1.035947 3.317031 -0.087781 C 3.485136 2.692403 2.042773 -0.059975 C 5.415861 2.532314 3.498811 -0.061255 C -0.002403 8.402680 8.167492 0.596040 C 1.354091 8.319328 8.786624 -0.025086 N 10.047350 2.885568 4.346517 -0.317804 N -0.062202 1.729224 17.042306 -0.329056 N 9.223249 4.163633 5.971736 -0.317679 N 8.142539 7.235751 6.994023 -0.323696 N 7.357818 9.683391 5.665770 -0.220741 N 10.782454 1.604858 1.076280 -0.322600 N 4.946575 3.729673 13.345517 -0.317804 N 3.366127 4.886017 8.043306 -0.329056 N 5.770675 2.451608 14.970736 -0.317679 N 1.769235 12.609973 15.993023 -0.323696 N 2.553956 10.162334 14.664770 -0.220741 N 4.211470 5.010384 10.075280 -0.322600 N -3.439501 10.344915 13.651483 -0.317804 N 6.670051 11.501259 0.955694 -0.329056 N -2.615400 9.066850 12.026264 -0.317679 N -1.534690 5.994732 11.003977 -0.323696 N -0.749969 3.547092 12.332230 -0.220741 N -4.174605 11.625625 16.921720 -0.322600 N 1.661274 9.500810 4.652483 -0.317804 N 3.241722 8.344466 9.954694 -0.329056 N 0.837174 10.778875 3.027264 -0.317679 N 4.838614 0.620510 2.004977 -0.323696 N 4.053893 3.068149 3.333230 -0.220741 N 2.396379 8.220099 7.922720 -0.322600 O 5.172917 12.936766 3.716587 -0.868783 O 0.746348 1.985895 3.757982 -0.548050 O 0.610686 4.721959 7.620353 -0.569825 O -1.468284 5.301455 8.082902 -0.538736 O 7.347688 1.894605 0.129586 -0.569260 O 1.805097 3.185900 5.282413 -0.597377 O 8.538339 1.874759 15.289301 -0.579255 O 10.636852 2.029556 14.646772 -0.603244 O 8.364560 1.739809 2.064371 -0.537008 O 4.738857 6.908958 12.715587 -0.868783 O 2.557576 4.629346 12.756982 -0.548050 O 2.693238 1.893282 16.619353 -0.569825 O 4.772208 1.313787 17.081902 -0.538736 O 7.646237 4.720636 9.128586 -0.569260 O 1.498827 3.429341 14.281413 -0.597377 O 6.455585 4.740482 6.290301 -0.579255 O 4.357072 4.585685 5.647772 -0.603244 O 6.629364 4.875433 11.063371 -0.537008 O 1.434932 0.293717 14.281413 -0.868783 O 5.861501 11.244588 14.240018 -0.548049 O 5.997163 8.508524 10.377647 -0.569825 O 8.076133 7.929028 9.915098 -0.538736 O -0.739839 11.335878 17.868414 -0.569260 O 4.802752 10.044583 12.715587 -0.597377 O -1.930490 11.355724 2.708699 -0.579255 O -4.029003 11.200927 3.351228 -0.603244 O -1.756711 11.490674 15.933629 -0.537008 O 1.868992 6.321525 5.282413 -0.868783 O 4.050273 8.601137 5.241018 -0.548050 O 3.914611 11.337201 1.378647 -0.569825 O 1.835641 11.916696 0.916098 -0.538736 O -1.038388 8.509847 8.869414 -0.569260 O 5.109022 9.801142 3.716587 -0.597377 O 0.152264 8.490001 11.707699 -0.579255 O 2.250777 8.644798 12.350228 -0.603244 O -0.021515 8.355050 6.934629 -0.537008 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 10.372726 1.499543 2.998107 0.796179 104.030548 0.19809508E+04 0.63957804E+05 18.050055 14.536775 0.417442 1.976441 0.997523 47.971854 132.022450 0.474234 0.400031 -1.143598 -0.023687 -0.081334 0.022453 0.087638 0.034880 0.028875 -0.027309 0.072816 -0.229292 -0.093899 0.003474 0.090425 22.590838 13.805035 1.047486 2.441111 22.131587 10.105066 31.835894 0.000001 2 Zn 5.548509 11.394753 2.607190 0.920953 92.305941 0.18153654E+04 0.57468259E+05 16.868394 14.119386 0.177806 1.925860 0.997528 45.814406 125.717461 0.469833 0.411812 -1.132924 -0.044733 0.004961 0.057212 0.072793 -0.062264 0.039286 0.001467 -0.069747 -0.101331 -0.081019 -0.010197 0.091216 19.794492 24.342032 2.738172 -5.066765 16.545949 -3.264962 18.495496 0.000001 3 Zn 8.188949 5.214398 7.303768 0.820752 96.407922 0.18524845E+04 0.58742478E+05 17.054443 14.015967 0.461542 2.006318 0.995499 46.630618 126.662957 0.485720 0.397670 -1.146723 -0.022281 -0.040936 0.066010 0.080805 0.007739 0.054039 -0.013572 0.034294 0.103065 -0.051565 -0.022688 0.074253 20.577527 26.299921 -3.544862 -5.088446 17.386076 2.723124 18.046584 0.000001 4 Zn 4.621198 5.115699 11.997107 0.796179 104.030509 0.19809509E+04 0.63957808E+05 18.050051 14.536775 0.417441 1.976441 0.997523 47.971855 132.022455 0.474234 0.400031 -1.143598 0.023687 0.081334 0.022453 0.087638 0.034880 -0.028875 0.027309 0.072816 -0.229292 -0.093899 0.003474 0.090426 22.590827 13.805030 1.047484 -2.441103 22.131585 -10.105049 31.835867 0.000001 5 Zn 4.363265 8.450971 11.606190 0.920953 92.305933 0.18153659E+04 0.57468281E+05 16.868394 14.119388 0.177806 1.925860 0.997528 45.814407 125.717466 0.469833 0.411812 -1.132924 0.044733 -0.004961 0.057212 0.072793 -0.062264 -0.039286 -0.001467 -0.069747 -0.101331 -0.081019 -0.010197 0.091216 19.794490 24.342037 2.738169 5.066760 16.545950 3.264952 18.495482 0.000001 6 Zn 6.804975 1.400844 16.302768 0.820752 96.407969 0.18524846E+04 0.58742480E+05 17.054448 14.015968 0.461542 2.006318 0.995499 46.630617 126.662955 0.485720 0.397670 -1.146723 0.022281 0.040936 0.066010 0.080805 0.007739 -0.054039 0.013572 0.034294 0.103065 -0.051565 -0.022688 0.074253 20.577539 26.299947 -3.544874 5.088458 17.386073 -2.723132 18.046596 0.000001 7 Zn -3.764877 11.730940 14.999893 0.796179 104.030553 0.19809509E+04 0.63957808E+05 18.050056 14.536775 0.417442 1.976441 0.997523 47.971855 132.022455 0.474234 0.400031 -1.143598 0.023687 0.081334 -0.022453 0.087638 0.034880 0.028875 -0.027309 0.072816 -0.229292 -0.093899 0.003474 0.090426 22.590839 13.805035 1.047486 2.441111 22.131588 10.105067 31.835895 0.000001 8 Zn 1.059340 1.835730 15.390810 0.920953 92.305942 0.18153654E+04 0.57468261E+05 16.868394 14.119386 0.177806 1.925860 0.997528 45.814406 125.717463 0.469833 0.411812 -1.132924 0.044733 -0.004961 -0.057212 0.072793 -0.062264 0.039286 0.001467 -0.069747 -0.101331 -0.081019 -0.010197 0.091216 19.794493 24.342033 2.738171 -5.066765 16.545949 -3.264961 18.495496 0.000001 9 Zn -1.581100 8.016085 10.694232 0.820752 96.407926 0.18524846E+04 0.58742481E+05 17.054443 14.015968 0.461542 2.006318 0.995499 46.630619 126.662961 0.485720 0.397670 -1.146723 0.022281 0.040936 -0.066010 0.080805 0.007739 0.054039 -0.013572 0.034294 0.103065 -0.051565 -0.022688 0.074253 20.577527 26.299921 -3.544862 -5.088446 17.386077 2.723124 18.046584 0.000001 10 Zn 1.986651 8.114784 6.000893 0.796179 104.030507 0.19809509E+04 0.63957807E+05 18.050050 14.536775 0.417442 1.976441 0.997523 47.971855 132.022454 0.474234 0.400031 -1.143598 -0.023687 -0.081334 -0.022453 0.087638 0.034880 -0.028875 0.027309 0.072816 -0.229292 -0.093899 0.003474 0.090426 22.590827 13.805029 1.047484 -2.441103 22.131585 -10.105049 31.835865 0.000001 11 Zn 2.244584 4.779512 6.391810 0.920953 92.305937 0.18153660E+04 0.57468284E+05 16.868394 14.119389 0.177806 1.925860 0.997528 45.814408 125.717471 0.469833 0.411812 -1.132924 -0.044733 0.004961 -0.057212 0.072793 -0.062264 -0.039286 -0.001467 -0.069747 -0.101331 -0.081019 -0.010197 0.091216 19.794491 24.342038 2.738169 5.066761 16.545951 3.264952 18.495484 0.000001 12 Zn -0.197126 11.829639 1.695232 0.820752 96.407967 0.18524845E+04 0.58742477E+05 17.054447 14.015967 0.461542 2.006318 0.995499 46.630617 126.662951 0.485720 0.397670 -1.146723 -0.022281 -0.040936 -0.066010 0.080805 0.007739 -0.054039 0.013572 0.034294 0.103065 -0.051565 -0.022688 0.074253 20.577538 26.299946 -3.544874 5.088458 17.386072 -2.723132 18.046595 0.000001 13 H 5.666288 13.018795 4.411310 0.405759 0.541177 0.35974402E+01 0.29529467E+02 1.200899 1.197460 -1.306771 2.426198 0.999266 2.324763 6.370200 0.499212 1.494719 -0.667874 0.013047 0.002110 0.025655 0.028859 -0.000854 0.012582 0.001297 -0.003598 0.034110 -0.013959 -0.003735 0.017693 1.193402 1.140607 0.011096 0.145900 1.172931 0.018966 1.266668 0.000001 14 H 8.106623 3.348635 4.539096 0.082877 1.242854 0.83826188E+01 0.82994075E+02 1.872254 1.662121 -1.140048 2.324382 0.995644 3.677867 10.232159 0.500567 1.235881 -0.717434 -0.045184 -0.005684 -0.019271 0.049450 0.002014 0.007261 0.010904 0.018508 -0.006848 -0.016803 0.001089 0.015714 1.976611 2.749766 0.205015 0.502400 1.488936 0.237771 1.691131 0.000001 15 H 8.662858 7.612820 7.638351 0.272736 0.582766 0.40144987E+01 0.34427166E+02 1.327980 1.312752 -1.360726 2.310707 0.996247 3.169534 9.363987 0.443681 1.609777 -0.644978 0.019745 0.014373 0.022702 0.033344 -0.002202 0.000853 -0.000693 0.012430 0.010262 -0.008329 0.002967 0.005362 1.350681 1.414919 0.026314 0.200090 1.161753 0.038069 1.475370 0.000000 16 H 6.448620 7.610174 8.000111 0.114390 0.994312 0.73466380E+01 0.72093248E+02 1.768623 1.672792 -1.432514 2.189098 0.991706 4.032624 12.083701 0.436992 1.428323 -0.675473 -0.010948 -0.008295 0.031819 0.034657 -0.004254 -0.005143 -0.007205 0.000951 -0.000192 -0.011224 0.004127 0.007097 1.843772 1.695885 0.098737 -0.357147 1.513923 -0.235574 2.321509 -0.000000 17 H 6.218626 7.432885 6.461282 0.106825 1.036259 0.82564661E+01 0.82500246E+02 1.754300 1.726645 -1.142315 2.330307 0.994125 3.787013 11.043022 0.452691 1.354077 -0.692189 -0.022700 -0.016633 -0.023391 0.036594 0.005930 0.001628 0.009573 0.008693 -0.007095 -0.012929 0.001252 0.011677 1.771931 1.874875 0.214831 0.307625 1.690090 0.136762 1.750828 0.000000 18 H 1.053222 1.570458 0.685724 0.084815 1.082928 0.71110106E+01 0.68638451E+02 1.817314 1.609595 -1.143440 2.327099 0.995166 3.787047 10.951389 0.464448 1.366260 -0.688750 0.043799 -0.004656 0.018670 0.047839 0.000987 0.007232 -0.002908 0.026086 0.026087 -0.017838 0.001855 0.015984 1.954793 2.817427 -0.032637 0.522857 1.367315 0.013146 1.679636 0.000000 19 H 8.199261 7.246336 4.967448 0.109482 1.095095 0.87555717E+01 0.86361607E+02 1.659608 1.655451 -0.605331 2.584689 0.999898 3.228453 8.546416 0.529042 1.173760 -0.737460 -0.019359 -0.015365 -0.026840 0.036486 0.006232 0.001024 0.001275 0.001933 0.029940 -0.011301 0.001028 0.010273 1.641756 1.599336 0.149099 0.245356 1.609305 0.205864 1.716626 0.000001 20 H -2.064963 7.320426 5.613576 0.129212 1.107608 0.83782917E+01 0.83128759E+02 1.775388 1.696449 -0.918668 2.450197 0.997872 3.440350 9.652815 0.479240 1.288123 -0.708438 0.036982 -0.013353 -0.002522 0.039399 -0.010057 -0.008983 -0.005915 0.009806 0.006054 -0.017331 0.004348 0.012983 1.815269 2.377541 -0.345937 -0.027664 1.662226 -0.016137 1.406040 0.000000 21 H 5.876642 9.631792 7.015620 0.122289 1.112247 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73.996058 0.711058 0.354052 -1.145802 0.023144 0.004490 -0.034532 0.041812 0.005062 -0.070792 -0.015482 -0.025413 -0.112172 -0.090479 0.026613 0.063867 10.825535 13.032150 1.202668 -4.117453 6.996967 -3.156079 12.447488 0.000000 175 O -1.756711 11.490674 15.933629 -0.537008 34.041302 0.50691726E+03 0.11989092E+05 8.307235 6.963724 0.503787 2.237224 0.994172 26.673946 69.185997 0.721904 0.358738 -1.141009 -0.008933 0.015651 0.022874 0.029120 0.003681 0.031969 -0.008494 -0.094128 0.107819 -0.074642 0.026692 0.047950 9.288531 8.585147 0.222150 0.207058 5.281728 1.082875 13.998718 0.000000 176 O 1.868992 6.321525 5.282413 -0.868783 32.113864 0.62777675E+03 0.15738704E+05 7.816878 7.585059 0.033012 2.017747 0.995838 31.372904 85.112679 0.710883 0.343672 -1.147757 -0.046234 0.001554 0.052934 0.070300 -0.010413 -0.095028 0.002575 -0.065481 0.157366 -0.113912 0.006468 0.107444 7.982822 6.040750 0.118857 -0.705856 11.007305 -0.690585 6.900411 0.000001 177 O 4.050273 8.601137 5.241018 -0.548050 37.685511 0.51807610E+03 0.12319447E+05 8.910792 7.027855 0.542843 2.234704 0.996269 27.139005 70.574506 0.720485 0.357506 -1.142032 -0.010549 0.014611 -0.016219 0.024245 0.025254 -0.013174 -0.013934 -0.095575 0.137542 -0.077709 0.020509 0.057200 10.672445 8.651462 0.244524 -0.033564 10.812026 -6.597656 12.553848 -0.000000 178 O 3.914611 11.337201 1.378647 -0.569825 39.849281 0.54052026E+03 0.13024632E+05 9.300362 7.220919 0.299933 2.154225 0.994656 27.599911 72.878581 0.702665 0.361746 -1.135656 -0.034395 0.011092 0.002608 0.036233 0.004046 -0.000832 0.053624 0.066028 -0.125818 -0.082731 0.028389 0.054343 11.016169 19.424076 0.716304 -1.387245 5.741772 -0.712988 7.882659 0.000000 179 O 1.835641 11.916696 0.916098 -0.538736 40.176759 0.57237548E+03 0.13967444E+05 9.401021 7.479673 0.086785 2.103569 0.991235 27.081872 71.566841 0.684786 0.366535 -1.133845 0.019122 -0.002957 0.009231 0.021439 -0.026236 0.043778 0.016803 0.005756 -0.059566 -0.062400 0.014746 0.047654 11.176922 13.622964 -2.749884 2.798057 7.826516 -3.271641 12.081285 -0.000000 180 O -1.038388 8.509847 8.869414 -0.569260 37.821774 0.51544973E+03 0.12291934E+05 8.939972 7.030842 0.267757 2.135365 0.996252 27.754527 73.256557 0.714188 0.359633 -1.135654 0.027538 -0.014352 -0.016363 0.035101 0.019821 -0.076764 -0.002244 -0.019536 0.020374 -0.082648 0.005302 0.077346 10.424265 14.383146 0.112094 -5.303467 5.354185 -0.328971 11.535463 0.000001 181 O 5.109022 9.801142 3.716587 -0.597377 39.007799 0.51838705E+03 0.12345956E+05 9.068943 6.974182 0.343089 2.151012 0.997281 27.990137 73.178022 0.730923 0.351855 -1.144986 -0.038245 -0.013384 0.008421 0.041385 0.056936 -0.044028 0.008692 0.005072 0.004741 -0.076288 0.008157 0.068131 10.733224 13.638000 3.850488 -3.792933 9.163404 -4.391572 9.398269 0.000000 182 O 0.152264 8.490001 11.707699 -0.579255 42.435100 0.56302044E+03 0.13704980E+05 9.664916 7.361657 0.200604 2.107539 0.996195 28.106455 74.577805 0.697098 0.360959 -1.136346 0.024267 0.002924 -0.010279 0.026516 0.004347 0.003999 -0.002514 0.024850 -0.298478 -0.099642 0.036655 0.062986 11.450145 20.744891 0.964348 -1.323406 6.582054 1.022620 7.023490 0.000001 183 O 2.250777 8.644798 12.350228 -0.603244 40.329856 0.56970147E+03 0.13860562E+05 9.278282 7.334016 0.282221 2.128487 0.996576 28.211110 73.996060 0.711058 0.354052 -1.145802 -0.023144 -0.004490 -0.034532 0.041812 0.005062 0.070792 0.015482 -0.025413 -0.112172 -0.090479 0.026613 0.063867 10.825537 13.032149 1.202670 4.117453 6.996970 3.156082 12.447493 0.000000 184 O -0.021515 8.355050 6.934629 -0.537008 34.041291 0.50691717E+03 0.11989090E+05 8.307233 6.963723 0.503787 2.237224 0.994172 26.673944 69.185990 0.721904 0.358738 -1.141009 0.008933 -0.015651 0.022874 0.029120 0.003681 -0.031969 0.008494 -0.094128 0.107819 -0.074642 0.026692 0.047950 9.288528 8.585144 0.222149 -0.207055 5.281727 -1.082871 13.998713 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000087 The total net atomic charge of the unit cell is 0.000014 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= 156316 The rms potential error without charges in kcal/mol is= 4.23167 The rms potential error with partial charges in kcal/mol is= 0.48393 The RRMSE value at monopole order= 0.11436 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48089 The RRMSE value at monopole order with cloud penetration is= 0.11364 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31195 The RRMSE value at dipole order= 0.07372 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30130 The RRMSE value at dipole order with cloud penetration= 0.07120 ****************************************************** 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.