208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.996000 0.000000 0.000000 }, { 6.998018 12.838524 0.000000 }, { 6.998026 3.728037 16.808787 }] Zn 9.094611 5.979885 1.707437 0.862329 Zn 11.799480 4.207785 5.306198 0.871488 Zn 16.092612 2.303395 6.696957 0.862779 Zn 4.801477 4.075495 3.098196 0.870963 Zn 18.897433 10.586676 15.101350 0.862329 Zn 16.192564 12.358776 11.502589 0.871488 Zn 11.899432 14.263166 10.111830 0.862779 Zn 23.190567 12.491066 13.710591 0.870963 H 12.456456 8.343618 3.513036 0.114098 H 14.536264 9.170031 4.124876 0.100682 H 16.386533 7.777751 4.012257 0.117804 H 14.019798 1.057857 2.975155 0.117768 H 13.396973 0.891854 0.756395 0.099411 H 20.077291 6.545120 16.329737 0.115021 H 14.771410 8.272272 16.279310 0.096251 H 14.623048 6.181374 15.338018 0.130936 H 10.355644 1.212339 1.188381 0.132389 H 10.366844 3.341916 2.072523 0.103094 H 25.031885 14.450859 14.979991 0.110620 H 18.025473 3.658177 15.990199 0.130478 H 14.071603 3.842200 15.442233 0.123446 H 21.160591 14.540133 14.606836 0.096162 H 12.456464 12.778186 4.891357 0.114260 H 14.536268 11.951773 4.279517 0.100681 H 16.386541 13.344054 4.392136 0.118985 H 7.021810 7.225424 5.429238 0.117851 H 6.398991 7.391426 7.647998 0.099872 H 6.081281 5.466198 8.883444 0.114854 H 14.771395 3.739046 8.933870 0.096352 H 14.623041 5.829943 9.875162 0.128965 H 17.353659 7.070941 7.216012 0.132311 H 17.364852 4.941365 6.331870 0.102393 H 18.033873 10.398982 10.233190 0.109784 H 18.025472 8.353141 9.222981 0.129905 H 14.071602 8.169118 9.770948 0.123277 H 14.162580 10.309709 10.606345 0.096998 H 15.535588 8.222943 13.295751 0.114098 H 13.455780 7.396530 12.683911 0.100682 H 11.605511 8.788810 12.796530 0.117804 H 13.972246 15.508704 13.833632 0.117768 H 14.595071 15.674707 16.052392 0.099411 H 7.914753 10.021441 0.479050 0.115021 H 13.220634 8.294289 0.529477 0.096251 H 13.368996 10.385187 1.470769 0.130936 H 17.636400 15.354222 15.620406 0.132389 H 17.625200 13.224645 14.736264 0.103094 H 2.960159 2.115702 1.828796 0.110620 H 9.966571 12.908384 0.818588 0.130478 H 13.920441 12.724361 1.366554 0.123446 H 6.831453 2.026428 2.201951 0.096162 H 15.535580 3.788375 11.917430 0.114260 H 13.455776 4.614788 12.529270 0.100681 H 11.605503 3.222507 12.416651 0.118985 H 20.970234 9.341137 11.379549 0.117851 H 21.593053 9.175135 9.160789 0.099872 H 21.910763 11.100363 7.925343 0.114854 H 13.220649 12.827515 7.874917 0.096352 H 13.369003 10.736618 6.933625 0.128965 H 10.638385 9.495620 9.592775 0.132311 H 10.627192 11.625196 10.476917 0.102393 H 9.958171 6.167579 6.575597 0.109784 H 9.966572 8.213420 7.585806 0.129905 H 13.920442 8.397443 7.037839 0.123277 H 13.829464 6.256852 6.202442 0.096998 C 11.682473 5.956120 2.820514 0.598951 C 13.073676 6.467931 3.055837 -0.082531 C 13.205241 7.792885 3.472695 -0.114916 C 14.446688 8.293023 3.829042 -0.111201 C 15.556569 7.464065 3.738274 -0.104696 C 15.444599 6.167435 3.240734 -0.051341 C 14.179359 5.633421 2.899516 0.052920 C 16.732229 5.390409 3.106264 0.589653 C 14.413091 3.097178 4.523245 0.618669 C 14.088382 3.082785 3.057518 -0.069650 C 13.896634 1.827649 2.469211 -0.103868 C 13.529937 1.725547 1.146359 -0.112791 C 13.360586 2.882225 0.405092 -0.114395 C 13.604119 4.144565 0.956420 -0.044736 C 13.972216 4.261247 2.304485 0.041667 C 13.455762 5.352921 0.048745 0.581844 C 15.303258 7.590685 16.627252 0.127753 C 15.223478 6.340105 16.030540 -0.194449 C 16.049241 5.340873 16.486058 0.105862 C 9.836392 1.880588 0.803460 -0.185368 C 9.827997 3.163221 1.336299 0.113917 C 24.221517 14.891267 15.095972 0.120589 C 24.222919 16.129009 15.692684 -0.185869 C 16.033843 3.999759 15.857410 0.111392 C 14.886169 3.395251 15.395168 -0.202252 C 21.952765 14.957354 14.855606 0.100623 C 4.684471 2.327161 5.583879 0.599908 C 6.075673 1.815349 5.348556 -0.081906 C 13.205251 13.328919 4.931698 -0.114894 C 14.446695 12.828781 4.575352 -0.111771 C 15.556579 13.657740 4.666119 -0.106923 C 8.446595 2.115845 5.163659 -0.048855 C 7.181358 2.649860 5.504878 0.051734 C 9.734229 2.892872 5.298130 0.588626 C 7.415093 5.186102 3.881149 0.619012 C 7.090387 5.200495 5.346875 -0.068125 C 6.898645 6.455631 5.935183 -0.104811 C 6.531951 6.557734 7.258034 -0.113722 C 6.362599 5.401056 7.999302 -0.113347 C 6.606127 4.138715 7.447974 -0.044404 C 6.974220 4.022034 6.099909 0.041443 C 6.457769 2.930359 8.355648 0.578348 C 15.303243 4.420632 8.585928 0.126968 C 15.223468 5.671213 9.182640 -0.191307 C 16.049233 6.670444 8.727122 0.106069 C 16.834407 6.402692 7.600933 -0.185542 C 16.826007 5.120059 7.068095 0.114110 C 17.223504 9.958575 10.117209 0.121977 C 17.224901 8.720832 9.520497 -0.185372 C 16.033840 8.011559 9.355771 0.111174 C 14.886170 8.616066 9.818012 -0.201991 C 14.954753 9.892487 10.357575 0.100043 C 16.309571 10.610441 13.988273 0.598951 C 14.918368 10.098630 13.752950 -0.082531 C 14.786803 8.773676 13.336092 -0.114916 C 13.545356 8.273538 12.979745 -0.111201 C 12.435475 9.102496 13.070513 -0.104696 C 12.547445 10.399126 13.568053 -0.051341 C 13.812685 10.933140 13.909271 0.052920 C 11.259815 11.176152 13.702523 0.589653 C 13.578953 13.469383 12.285542 0.618669 C 13.903662 13.483776 13.751269 -0.069650 C 14.095410 14.738912 14.339576 -0.103868 C 14.462107 14.841014 15.662428 -0.112791 C 14.631458 13.684336 16.403695 -0.114395 C 14.387925 12.421996 15.852367 -0.044736 C 14.019828 12.305314 14.504302 0.041667 C 14.536282 11.213640 16.760042 0.581844 C 12.688786 8.975876 0.181535 0.127753 C 12.768566 10.226456 0.778247 -0.194448 C 11.942803 11.225688 0.322729 0.105862 C 18.155652 14.685973 16.005327 -0.185368 C 18.164047 13.403340 15.472488 0.113917 C 3.770527 1.675294 1.712815 0.120589 C 3.769125 0.437552 1.116103 -0.185869 C 11.958201 12.566802 0.951377 0.111392 C 6.107857 0.332786 1.413619 -0.202251 C 6.039279 1.609207 1.953181 0.100623 C 23.307573 14.239400 11.224908 0.599908 C 21.916371 14.751212 11.460231 -0.081906 C 14.786793 3.237642 11.877089 -0.114894 C 13.545349 3.737780 12.233435 -0.111771 C 12.435465 2.908821 12.142668 -0.106923 C 19.545449 14.450716 11.645128 -0.048855 C 20.810686 13.916701 11.303909 0.051734 C 18.257815 13.673689 11.510657 0.588626 C 20.576951 11.380459 12.927638 0.619012 C 20.901657 11.366066 11.461912 -0.068125 C 21.093399 10.110930 10.873604 -0.104811 C 21.460093 10.008827 9.550753 -0.113722 C 21.629445 11.165505 8.809485 -0.113347 C 21.385917 12.427846 9.360813 -0.044404 C 21.017824 12.544527 10.708878 0.041443 C 21.534275 13.636202 8.453139 0.578348 C 12.688801 12.145929 8.222859 0.126968 C 12.768576 10.895348 7.626147 -0.191307 C 11.942811 9.896117 8.081665 0.106069 C 11.157637 10.163869 9.207854 -0.185542 C 11.166037 11.446502 9.740692 0.114110 C 10.768540 6.607986 6.691578 0.121977 C 10.767143 7.845729 7.288290 -0.185372 C 11.958204 8.555002 7.453016 0.111174 C 13.105874 7.950495 6.990775 -0.201991 C 13.037291 6.674074 6.451212 0.100043 N 9.077812 4.154417 0.838758 -0.201659 N 23.103235 14.300842 14.674071 -0.214329 N 16.075821 4.128864 7.565635 -0.201988 N 16.105225 10.548999 10.539109 -0.215169 N 18.914232 12.412144 15.970029 -0.201659 N 4.888809 2.265719 2.134716 -0.214329 N 11.916223 12.437697 9.243152 -0.201988 N 11.886819 6.017562 6.269678 -0.215169 O 10.968677 6.589976 1.996884 -0.514997 O 11.284986 4.945970 3.434035 -0.561865 O 13.772076 3.839718 5.314938 -0.579008 O 15.322830 2.299267 4.889676 -0.517424 O 17.760937 5.826114 3.652549 -0.547345 O 16.739225 4.347561 2.438955 -0.545301 O 14.242339 6.286657 0.102534 -0.548136 O 19.427880 9.000995 16.086009 -0.577327 O 3.970675 1.693304 6.407510 -0.515432 O 4.286986 3.337311 4.970358 -0.562499 O 6.774074 4.443563 3.089455 -0.579041 O 8.324834 5.984013 3.514717 -0.517992 O 10.762933 2.457167 4.751844 -0.546884 O 9.741229 3.935720 5.965439 -0.545424 O 7.244343 1.996624 8.301860 -0.547273 O 5.431863 3.010323 9.127171 -0.575331 O 17.023367 9.976585 14.811903 -0.514997 O 16.707058 11.620591 13.374752 -0.561865 O 14.219968 12.726843 11.493849 -0.579008 O 12.669214 14.267294 11.919111 -0.517424 O 10.231107 10.740447 13.156238 -0.547345 O 11.252819 12.219000 14.369832 -0.545301 O 13.749705 10.279904 16.706253 -0.548136 O 8.564164 7.565566 0.722778 -0.577328 O 24.021369 14.873257 10.401277 -0.515432 O 23.705058 13.229250 11.838429 -0.562499 O 21.217970 12.122998 13.719332 -0.579041 O 19.667210 10.582548 13.294070 -0.517992 O 17.229111 14.109394 12.056943 -0.546884 O 18.250815 12.630841 10.843348 -0.545424 O 20.747701 14.569937 8.506927 -0.547273 O 22.560181 13.556238 7.681616 -0.575331 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 9.094611 5.979885 1.707437 0.862329 87.978153 0.18842638E+04 0.60098492E+05 16.357897 14.337825 0.180201 1.926649 0.996524 46.317378 126.822788 0.469384 0.409125 -1.136836 0.022294 0.091243 0.037060 0.100975 0.013845 0.002085 -0.016598 0.031444 0.082891 -0.038769 0.006577 0.032192 18.745876 18.338399 0.613783 0.121603 17.046800 -4.347975 20.852431 0.000002 2 Zn 11.799480 4.207785 5.306198 0.871488 85.074718 0.18233532E+04 0.57741360E+05 16.025307 14.117205 0.342371 1.967101 0.997569 46.397191 127.028584 0.471880 0.409881 -1.135103 0.013563 -0.076106 -0.019900 0.079825 -0.026828 0.053473 -0.069608 0.070286 0.133715 -0.092722 -0.022207 0.114928 18.280514 24.968596 4.043966 0.855527 15.812200 0.905263 14.060746 0.000001 3 Zn 16.092612 2.303395 6.696957 0.862779 87.960715 0.18838657E+04 0.60082746E+05 16.355820 14.336500 0.179824 1.926534 0.996578 46.311211 126.803532 0.469395 0.409136 -1.136826 0.022483 -0.090662 -0.037059 0.100491 -0.014168 -0.002259 -0.016149 0.030343 0.081813 -0.038248 0.006578 0.031670 18.742938 18.336491 -0.614357 -0.120956 17.042897 -4.344833 20.849427 0.000002 4 Zn 4.801477 4.075495 3.098196 0.870963 85.114348 0.18245753E+04 0.57790045E+05 16.030031 14.121876 0.340147 1.966396 0.997559 46.411427 127.080735 0.471803 0.409878 -1.135099 0.013838 0.076727 0.020067 0.080506 0.026661 -0.054168 -0.069684 0.070026 0.130677 -0.092497 -0.022549 0.115045 18.285367 24.973917 -4.043769 -0.856619 15.815409 0.904345 14.066775 0.000001 5 Zn 18.897433 10.586676 15.101350 0.862329 87.978152 0.18842637E+04 0.60098490E+05 16.357896 14.337825 0.180201 1.926649 0.996524 46.317378 126.822786 0.469384 0.409125 -1.136836 -0.022294 -0.091243 -0.037060 0.100975 0.013845 0.002085 -0.016598 0.031444 0.082891 -0.038769 0.006577 0.032192 18.745876 18.338398 0.613783 0.121603 17.046799 -4.347975 20.852430 0.000002 6 Zn 16.192564 12.358776 11.502589 0.871488 85.074720 0.18233532E+04 0.57741361E+05 16.025307 14.117205 0.342371 1.967101 0.997569 46.397192 127.028585 0.471880 0.409881 -1.135103 -0.013563 0.076106 0.019900 0.079825 -0.026828 0.053473 -0.069608 0.070286 0.133715 -0.092722 -0.022207 0.114928 18.280514 24.968595 4.043966 0.855528 15.812200 0.905264 14.060746 0.000001 7 Zn 11.899432 14.263166 10.111830 0.862779 87.960720 0.18838658E+04 0.60082751E+05 16.355821 14.336501 0.179824 1.926534 0.996578 46.311212 126.803539 0.469395 0.409136 -1.136826 -0.022483 0.090662 0.037059 0.100491 -0.014168 -0.002259 -0.016149 0.030343 0.081813 -0.038248 0.006578 0.031670 18.742940 18.336492 -0.614357 -0.120956 17.042898 -4.344833 20.849429 0.000001 8 Zn 23.190567 12.491066 13.710591 0.870963 85.114347 0.18245753E+04 0.57790045E+05 16.030031 14.121876 0.340147 1.966396 0.997559 46.411427 127.080736 0.471803 0.409878 -1.135099 -0.013838 -0.076727 -0.020067 0.080506 0.026661 -0.054168 -0.069684 0.070026 0.130677 -0.092497 -0.022549 0.115045 18.285367 24.973916 -4.043769 -0.856619 15.815409 0.904345 14.066775 0.000001 9 H 12.456456 8.343618 3.513036 0.114098 1.131751 0.86963389E+01 0.86512529E+02 1.754437 1.698055 -0.841039 2.481366 0.999266 3.369596 9.262637 0.495182 1.243364 -0.719516 -0.031436 0.024096 0.000729 0.039616 -0.006471 -0.001326 0.006828 0.000892 -0.052435 -0.019179 0.002978 0.016201 1.760056 1.904577 -0.358995 0.018178 1.843569 0.003984 1.532023 0.000000 10 H 14.536264 9.170031 4.124876 0.100682 1.028919 0.70338770E+01 0.65813113E+02 1.578880 1.469407 -0.740809 2.512150 0.999859 3.236918 8.399457 0.568680 1.151120 -0.739604 0.005326 0.032104 0.010698 0.034256 -0.001194 0.005114 0.009375 0.006103 -0.052170 -0.021542 0.008885 0.012657 1.634093 1.271668 0.039391 0.024149 2.224279 0.267164 1.406333 0.000000 11 H 16.386533 7.777751 4.012257 0.117804 1.132101 0.83356185E+01 0.81189801E+02 1.674320 1.597873 -1.015292 2.396920 0.998299 3.268312 8.588808 0.547475 1.148624 -0.741694 0.035048 0.016153 0.010596 0.040020 0.009303 0.005865 0.010197 -0.001732 -0.028261 -0.014657 -0.004122 0.018779 1.682308 2.085927 0.137194 0.217837 1.525230 0.079401 1.435768 0.000001 12 H 14.019798 1.057857 2.975155 0.117768 1.098565 0.80348264E+01 0.77457918E+02 1.641385 1.570028 -0.877378 2.464174 0.999229 3.171451 8.261317 0.552265 1.150455 -0.742225 0.004687 -0.034131 0.020929 0.040310 -0.000581 0.002044 -0.004012 -0.033077 0.011999 -0.018724 0.002789 0.015934 1.652431 1.402794 -0.107846 0.102972 1.897622 -0.294146 1.656876 -0.000000 13 H 13.396973 0.891854 0.756395 0.099411 1.107446 0.75004994E+01 0.71522788E+02 1.678998 1.531628 -0.818911 2.474853 0.999405 3.335595 8.821365 0.547651 1.172864 -0.734015 -0.004852 -0.030885 -0.013099 0.033897 0.000131 0.008342 -0.002656 -0.029869 0.028616 -0.021936 0.008317 0.013620 1.762508 1.431669 0.086882 0.088817 2.270001 0.502646 1.585854 -0.000000 14 H 20.077291 6.545120 16.329737 0.115021 1.165516 0.86652890E+01 0.85454370E+02 1.729646 1.647268 -0.997258 2.406138 0.998229 3.315023 8.843659 0.528905 1.174294 -0.735612 -0.012690 -0.002461 -0.037686 0.039841 0.005236 0.007339 0.004733 -0.018658 0.039472 -0.018447 0.001142 0.017306 1.748052 1.500783 0.022639 0.272119 1.564075 0.063560 2.179297 0.000000 15 H 14.771410 8.272272 16.279310 0.096251 1.150514 0.82644184E+01 0.82747441E+02 1.882007 1.727472 -1.273091 2.266110 0.994185 3.891155 11.424768 0.451776 1.354069 -0.690954 -0.029333 0.031465 -0.020011 0.047444 -0.001318 0.013521 -0.004322 0.006479 -0.018468 -0.015388 -0.000341 0.015729 1.966531 1.689637 -0.501115 0.255518 2.454875 -0.420331 1.755080 -0.000000 16 H 14.623048 6.181374 15.338018 0.130936 0.996916 0.73261663E+01 0.70226133E+02 1.636659 1.575935 -0.982781 2.424130 0.998280 3.333893 9.166339 0.502635 1.271250 -0.711439 -0.023460 -0.005442 -0.024275 0.034195 -0.003408 0.009237 0.006820 -0.000034 -0.004325 -0.013515 0.003929 0.009586 1.640983 1.514245 0.084220 0.363754 1.590235 0.096715 1.818469 0.000000 17 H 10.355644 1.212339 1.188381 0.132389 1.109108 0.85256670E+01 0.84680381E+02 1.748786 1.695599 -1.025215 2.405193 0.997913 3.382320 9.393107 0.487643 1.264589 -0.714066 0.019408 -0.025184 0.018548 0.036809 -0.006176 0.011515 -0.002568 -0.018083 0.005130 -0.017608 0.003443 0.014165 1.736452 1.743072 -0.267959 0.184911 1.854592 -0.096457 1.611692 0.000000 18 H 10.366844 3.341916 2.072523 0.103094 0.968810 0.67377097E+01 0.64539613E+02 1.723188 1.594271 -1.226482 2.296263 0.994784 3.804952 11.171964 0.452011 1.414632 -0.678815 0.030793 0.003818 0.035607 0.047230 -0.005741 0.010465 -0.001694 0.003708 0.001492 -0.010474 -0.002929 0.013403 1.806576 1.801780 0.241176 0.518948 1.526579 0.300631 2.091368 0.000000 19 H 25.031885 14.450859 14.979991 0.110620 1.102871 0.74841795E+01 0.72892953E+02 1.818305 1.635764 -1.207259 2.315211 0.995192 3.640301 10.444200 0.469069 1.340689 -0.694642 0.042127 -0.023076 -0.004212 0.048218 -0.005422 0.003588 0.002595 0.012516 -0.021420 -0.009989 -0.002187 0.012176 1.936797 2.448448 -0.664291 -0.211339 1.925597 0.249686 1.436346 0.000000 20 H 18.025473 3.658177 15.990199 0.130478 1.000068 0.71096787E+01 0.67446631E+02 1.619122 1.534576 -0.909864 2.458121 0.999015 3.295900 8.930238 0.519802 1.242104 -0.717647 0.031086 0.014135 0.008961 0.035305 0.003264 0.002049 0.006002 0.007328 -0.035718 -0.014131 0.002500 0.011631 1.637069 1.944543 0.240291 0.221652 1.566522 0.263977 1.400143 0.000000 21 H 14.071603 3.842200 15.442233 0.123446 1.097715 0.85818034E+01 0.86242291E+02 1.792981 1.742614 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0.67377097E+01 0.64539613E+02 1.723188 1.594271 -1.226482 2.296263 0.994784 3.804952 11.171964 0.452011 1.414632 -0.678815 -0.030793 -0.003818 -0.035607 0.047230 -0.005741 0.010465 -0.001694 0.003708 0.001492 -0.010474 -0.002929 0.013403 1.806576 1.801780 0.241176 0.518948 1.526579 0.300631 2.091368 0.000000 47 H 2.960159 2.115702 1.828796 0.110620 1.102871 0.74841782E+01 0.72892940E+02 1.818305 1.635764 -1.207259 2.315211 0.995192 3.640301 10.444202 0.469069 1.340690 -0.694642 -0.042127 0.023076 0.004212 0.048218 -0.005422 0.003588 0.002595 0.012516 -0.021420 -0.009989 -0.002187 0.012176 1.936797 2.448448 -0.664291 -0.211339 1.925597 0.249686 1.436346 0.000000 48 H 9.966571 12.908384 0.818588 0.130478 1.000068 0.71096796E+01 0.67446643E+02 1.619122 1.534576 -0.909864 2.458121 0.999015 3.295900 8.930239 0.519802 1.242105 -0.717647 -0.031086 -0.014135 -0.008961 0.035305 0.003264 0.002049 0.006002 0.007328 -0.035718 -0.014131 0.002500 0.011631 1.637070 1.944543 0.240291 0.221652 1.566522 0.263977 1.400143 0.000000 49 H 13.920441 12.724361 1.366554 0.123446 1.097715 0.85818073E+01 0.86242334E+02 1.792981 1.742614 -1.227547 2.303537 0.994401 3.661875 10.571378 0.459314 1.326951 -0.698453 0.030705 -0.017845 0.001012 0.035528 -0.005853 0.004447 0.004687 0.009070 -0.047223 -0.017921 0.002516 0.015405 1.793801 2.033741 -0.248391 -0.146963 1.773908 0.148137 1.573754 -0.000000 50 H 6.831453 2.026428 2.201951 0.096162 0.973209 0.70320585E+01 0.67957006E+02 1.713432 1.618801 -1.288618 2.267925 0.993037 3.835567 11.243455 0.453543 1.397448 -0.682155 0.040458 0.021350 0.012334 0.047379 0.002818 0.003702 0.004554 0.009522 -0.039057 -0.014621 0.001668 0.012953 1.759098 2.032020 0.424308 0.159680 1.697426 0.198821 1.547849 -0.000000 51 H 15.535580 3.788375 11.917430 0.114260 1.130102 0.86791730E+01 0.86287245E+02 1.751610 1.695472 -0.835752 2.483422 0.999293 3.366896 9.248135 0.496025 1.242036 -0.719807 0.031605 0.024234 0.000724 0.039834 0.006136 0.001291 0.006796 0.001201 -0.052006 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8.403054 6.942028 0.391880 2.204586 0.994290 26.582422 69.288538 0.722328 0.358491 -1.139506 -0.010469 0.013875 -0.010341 0.020225 0.053744 -0.028488 0.011325 0.036463 0.071378 -0.075509 0.020178 0.055331 9.576512 12.272537 0.839186 -4.272328 6.863910 -2.548401 9.593091 0.000000 186 O 4.286986 3.337311 4.970358 -0.562499 39.063945 0.66273072E+03 0.16825748E+05 9.207618 8.096061 -0.114995 2.010188 0.993968 28.507231 77.587899 0.650470 0.370887 -1.127158 -0.007307 0.001815 0.017527 0.019075 -0.002139 0.042798 -0.006144 -0.128758 0.079333 -0.092943 0.038454 0.054489 10.019957 9.143178 -2.793019 0.597710 10.009950 -3.618742 10.906742 0.000000 187 O 6.774074 4.443563 3.089455 -0.579041 39.084203 0.63391635E+03 0.15904681E+05 9.181514 7.856663 0.102940 2.076010 0.995040 28.524916 76.993225 0.668556 0.365154 -1.132386 0.014393 0.010173 0.008517 0.019575 -0.008780 0.062399 0.045098 0.000197 -0.181234 -0.106570 0.038325 0.068245 10.112370 12.338542 3.966808 1.579059 8.404352 2.091455 9.594217 0.000000 188 O 8.324834 5.984013 3.514717 -0.517992 35.201819 0.48601627E+03 0.11399789E+05 8.574555 6.794377 0.391364 2.193859 0.996905 26.741464 69.578897 0.733129 0.356188 -1.140499 -0.017198 -0.006743 -0.008840 0.020479 -0.002943 -0.038821 -0.042130 0.021046 -0.160843 -0.084423 0.027661 0.056763 10.272740 11.956341 4.193714 -4.941897 7.661482 -2.812715 11.200398 -0.000000 189 O 10.762933 2.457167 4.751844 -0.546884 29.604776 0.45465744E+03 0.10474667E+05 7.501549 6.519292 0.665425 2.271608 0.998131 26.860512 68.979521 0.758407 0.350548 -1.146506 -0.018965 0.011794 0.010838 0.024824 -0.010713 -0.026280 -0.045963 0.063381 0.023817 -0.070319 0.019004 0.051315 8.230875 12.375613 1.029298 -2.060854 6.199525 0.260417 6.117487 -0.000000 190 O 9.741229 3.935720 5.965439 -0.545424 31.721725 0.51521259E+03 0.12281298E+05 8.020851 7.081838 0.305865 2.157234 0.995437 27.394509 72.223097 0.703901 0.365037 -1.131756 -0.019046 -0.014543 -0.002865 0.024134 0.001010 0.015656 -0.001416 -0.119146 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0.358431 -1.139583 0.009930 0.014543 -0.010486 0.020495 -0.054214 0.028812 0.010671 0.036565 0.069259 -0.075505 0.019277 0.056228 9.572770 12.267937 -0.839079 4.270939 6.861118 -2.546947 9.589256 0.000000 194 O 16.707058 11.620591 13.374752 -0.561865 39.028848 0.66197916E+03 0.16801332E+05 9.201111 8.090723 -0.113254 2.010936 0.993976 28.492631 77.527293 0.650796 0.370819 -1.127248 0.006643 0.000843 0.017802 0.019019 0.002445 -0.043073 -0.006287 -0.128219 0.078119 -0.092748 0.038145 0.054603 10.012480 9.135947 2.790544 -0.598043 10.003454 -3.616497 10.898037 0.000000 195 O 14.219968 12.726843 11.493849 -0.579008 39.113707 0.63451945E+03 0.15923883E+05 9.186818 7.860936 0.103015 2.075781 0.995033 28.536825 77.039729 0.668294 0.365203 -1.132327 -0.014321 0.010372 0.008580 0.019654 0.008670 -0.062284 0.044859 -0.000363 -0.180473 -0.106202 0.038207 0.067995 10.118509 12.346370 -3.969437 -1.579937 8.408738 2.092821 9.600420 0.000000 196 O 12.669214 14.267294 11.919111 -0.517424 35.214260 0.48620063E+03 0.11405425E+05 8.577571 6.796516 0.394125 2.194503 0.996881 26.742454 69.590089 0.732861 0.356278 -1.140405 0.017600 -0.007550 -0.008625 0.021004 0.002609 0.038337 -0.042133 0.019401 -0.162084 -0.084335 0.027998 0.056337 10.276671 11.960799 -4.195136 4.944666 7.663539 -2.813837 11.205676 -0.000000 197 O 10.231107 10.740447 13.156238 -0.547345 29.593284 0.45443064E+03 0.10467950E+05 7.498998 6.517079 0.664385 2.271549 0.998167 26.856723 68.960882 0.758652 0.350485 -1.146578 0.018705 0.011085 0.010754 0.024257 0.010308 0.026139 -0.046036 0.063361 0.025444 -0.070216 0.018716 0.051500 8.228132 12.371393 -1.028570 2.060293 6.197182 0.260093 6.115823 -0.000000 198 O 11.252819 12.219000 14.369832 -0.545301 31.708935 0.51494272E+03 0.12272956E+05 8.017914 7.079176 0.306953 2.157798 0.995468 27.389156 72.197594 0.704171 0.364954 -1.131848 0.018473 -0.013969 -0.003110 0.023368 -0.000654 -0.015582 -0.001369 -0.117456 0.069509 -0.072848 0.025626 0.047222 8.730632 9.846235 -2.910719 -0.180987 9.815685 2.253100 6.529977 0.000000 199 O 13.749705 10.279904 16.706253 -0.548136 27.587212 0.46117683E+03 0.10663397E+05 7.099360 6.594501 0.814899 2.308788 0.998643 27.192978 69.973714 0.749118 0.353613 -1.143945 -0.001304 0.007805 -0.003929 0.008835 0.020653 -0.058870 0.074494 -0.014442 -0.087161 -0.112669 0.031717 0.080952 7.285545 6.949496 1.923640 -0.132381 8.740063 -1.487524 6.167077 -0.000000 200 O 8.564164 7.565566 0.722778 -0.577328 35.853941 0.53229995E+03 0.12770154E+05 8.614273 7.094143 0.400265 2.174594 0.997270 27.842373 73.219269 0.720098 0.354548 -1.142034 -0.025281 -0.008771 -0.005898 0.027402 -0.043761 0.047033 0.000225 0.081578 0.025253 -0.069710 -0.012044 0.081754 9.889204 9.710340 -1.824482 4.695182 8.438991 -3.829404 11.518281 0.000000 201 O 24.021369 14.873257 10.401277 -0.515432 34.422264 0.50411024E+03 0.11923918E+05 8.403054 6.942028 0.391880 2.204586 0.994290 26.582422 69.288539 0.722328 0.358491 -1.139506 0.010469 -0.013875 0.010341 0.020225 0.053744 -0.028488 0.011325 0.036463 0.071378 -0.075509 0.020178 0.055332 9.576513 12.272537 0.839186 -4.272328 6.863910 -2.548401 9.593091 0.000000 202 O 23.705058 13.229250 11.838429 -0.562499 39.063945 0.66273072E+03 0.16825748E+05 9.207618 8.096061 -0.114995 2.010188 0.993968 28.507231 77.587901 0.650470 0.370887 -1.127158 0.007307 -0.001815 -0.017527 0.019075 -0.002139 0.042798 -0.006144 -0.128758 0.079333 -0.092943 0.038454 0.054489 10.019957 9.143178 -2.793019 0.597710 10.009951 -3.618742 10.906742 0.000000 203 O 21.217970 12.122998 13.719332 -0.579041 39.084202 0.63391634E+03 0.15904681E+05 9.181514 7.856663 0.102940 2.076010 0.995040 28.524916 76.993224 0.668556 0.365154 -1.132386 -0.014393 -0.010173 -0.008517 0.019575 -0.008780 0.062399 0.045098 0.000197 -0.181234 -0.106570 0.038325 0.068245 10.112370 12.338541 3.966808 1.579059 8.404351 2.091455 9.594217 0.000000 204 O 19.667210 10.582548 13.294070 -0.517992 35.201816 0.48601622E+03 0.11399787E+05 8.574554 6.794377 0.391364 2.193859 0.996905 26.741463 69.578893 0.733129 0.356188 -1.140499 0.017198 0.006743 0.008840 0.020479 -0.002943 -0.038821 -0.042129 0.021046 -0.160843 -0.084423 0.027661 0.056763 10.272739 11.956340 4.193713 -4.941897 7.661481 -2.812714 11.200397 -0.000000 205 O 17.229111 14.109394 12.056943 -0.546884 29.604777 0.45465746E+03 0.10474668E+05 7.501550 6.519293 0.665425 2.271608 0.998131 26.860512 68.979523 0.758407 0.350548 -1.146506 0.018965 -0.011794 -0.010838 0.024824 -0.010713 -0.026280 -0.045963 0.063381 0.023817 -0.070319 0.019004 0.051315 8.230876 12.375614 1.029298 -2.060854 6.199526 0.260417 6.117487 -0.000000 206 O 18.250815 12.630841 10.843348 -0.545424 31.721723 0.51521255E+03 0.12281297E+05 8.020851 7.081838 0.305865 2.157234 0.995437 27.394509 72.223095 0.703901 0.365037 -1.131756 0.019046 0.014543 0.002865 0.024134 0.001010 0.015656 -0.001416 -0.119146 0.067316 -0.073364 0.024933 0.048431 8.733783 9.851645 2.911535 0.180392 9.817656 2.253270 6.532048 0.000000 207 O 20.747701 14.569937 8.506927 -0.547273 27.565737 0.46070692E+03 0.10649759E+05 7.095092 6.590736 0.815102 2.308718 0.998604 27.185623 69.944439 0.749405 0.353569 -1.143986 -0.001012 -0.008632 0.004155 0.009633 -0.020721 0.058972 0.074037 -0.014893 -0.085892 -0.112286 0.031594 0.080692 7.280949 6.945086 -1.922446 0.132765 8.734628 -1.486496 6.163131 -0.000000 208 O 22.560181 13.556238 7.681616 -0.575331 35.785722 0.53106973E+03 0.12733036E+05 8.602905 7.085689 0.395260 2.173179 0.997219 27.815474 73.122250 0.720579 0.354523 -1.142075 -0.026961 0.008890 0.007074 0.029257 0.043938 -0.047730 0.000344 0.082185 0.024599 -0.070157 -0.012422 0.082579 9.875046 9.697750 1.821306 -4.687852 8.426292 -3.821835 11.501096 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000023 The total net atomic charge of the unit cell is 0.000005 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= 97606 The rms potential error without charges in kcal/mol is= 9.44404 The rms potential error with partial charges in kcal/mol is= 0.84801 The RRMSE value at monopole order= 0.08979 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.85151 The RRMSE value at monopole order with cloud penetration is= 0.09016 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54971 The RRMSE value at dipole order= 0.05821 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53366 The RRMSE value at dipole order with cloud penetration= 0.05651 ****************************************************** 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.