54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.441300 0.000000 0.000000 }, { -0.115251 8.440513 0.000000 }, { 0.000000 0.000000 16.688000 }] Cd 7.915500 0.518670 5.350340 0.781691 Cd 2.513236 5.847672 3.000502 0.771780 Cd 5.195201 3.202077 4.749071 0.699172 Cd 0.410549 7.921843 13.694340 0.781691 Cd 5.812813 2.592841 11.344502 0.771780 Cd 3.130848 5.238436 13.093071 0.699173 H 5.564548 6.549838 4.307173 0.092097 H 3.051693 0.791720 3.335931 0.096180 H 2.761501 1.890675 12.651173 0.092097 H 5.274356 7.648793 11.679931 0.096180 H 6.473254 5.653456 12.651173 0.092097 H 0.749981 3.062218 11.679931 0.096180 H 1.852795 2.787057 4.307173 0.092097 H 7.576068 5.378295 3.335931 0.096180 H 4.811611 3.580466 8.162101 0.105787 H 7.542006 0.887098 8.829621 0.099141 H 3.514438 4.860047 16.506101 0.105787 H 0.784043 7.553415 0.485621 0.099142 C 5.145642 7.369412 4.172000 0.145934 C 3.832113 0.388264 3.639653 0.137543 C 3.180407 1.071101 12.516000 0.145934 C 4.493936 8.052249 11.983653 0.137542 C 7.298471 5.245779 12.516000 0.145934 C 0.335907 3.837057 11.983653 0.137543 C 1.027578 3.194734 4.172000 0.145934 C 7.990142 4.603456 3.639653 0.137543 C 5.468754 2.932234 8.051960 0.153421 C 6.949038 1.472025 8.417427 0.133771 C 2.857295 5.508279 16.395960 0.153421 C 1.377011 6.968488 0.073427 0.133771 N 5.807989 0.096222 4.492410 -0.221614 N 4.869615 1.063505 4.126942 -0.183429 N 3.919046 7.498552 3.632978 -0.296052 N 2.518060 8.344291 12.836410 -0.221614 N 3.456434 7.377008 12.470942 -0.183429 N 4.407003 0.941961 11.976978 -0.296052 N 0.016915 5.808761 12.836410 -0.221614 N 0.996920 4.883681 12.470942 -0.183429 N 7.444345 4.021060 11.976978 -0.296052 N 8.309134 2.631752 4.492410 -0.221614 N 7.329129 3.556832 4.126942 -0.183429 N 0.881704 4.419453 3.632978 -0.296052 N 5.889736 2.516961 6.897150 -0.187139 N 6.839514 1.580064 7.149139 -0.207577 N 6.113918 2.295820 9.103304 -0.322704 N 2.436313 5.923552 15.241150 -0.187139 N 1.486535 6.860449 15.493139 -0.207577 N 2.212131 6.144693 0.759304 -0.322703 Cl 0.535903 7.798190 3.347613 -0.486566 Cl 3.574334 4.800964 5.735666 -0.549016 Cl 4.334156 4.051446 2.383046 -0.533079 Cl 7.790146 0.642323 11.691613 -0.486566 Cl 4.751715 3.639549 14.079666 -0.549017 Cl 3.991893 4.389067 10.727046 -0.533078 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 Cd 7.915500 0.518670 5.350340 0.781691 164.486412 0.41836015E+04 0.15834011E+06 22.866583 20.099202 1.039977 1.999331 0.998322 82.398762 224.083576 0.446917 0.362108 -1.205690 0.093565 -0.092299 0.050914 0.140946 -0.021889 0.160485 -0.158318 0.000604 -0.007570 -0.215483 -0.020629 0.236112 25.285391 26.037070 -1.637591 -5.523681 25.992351 5.448768 23.826752 0.000000 2 Cd 2.513236 5.847672 3.000502 0.771780 217.965902 0.56333920E+04 0.22856609E+06 27.099613 23.151769 0.832600 1.932867 0.998406 84.237555 233.466165 0.423092 0.356804 -1.216022 0.008422 -0.008308 0.028433 0.030796 -0.126365 0.000806 -0.000795 0.003450 -0.006030 -0.125372 -0.002020 0.127392 30.964182 31.882405 6.724362 1.281287 32.066041 -1.263908 28.944100 -0.000001 3 Cd 5.195201 3.202077 4.749071 0.699172 213.222544 0.56239195E+04 0.22858598E+06 26.856027 23.172526 0.899634 1.938232 0.998494 86.484405 241.628408 0.420878 0.358046 -1.212308 -0.040952 0.040396 -0.025351 0.062862 -0.017207 -0.005545 0.005470 0.000470 -0.088244 -0.030388 -0.002502 0.032890 30.167298 31.710004 -3.515548 2.784656 31.614012 -2.746889 27.177878 0.000001 4 Cd 0.410549 7.921843 13.694340 0.781691 164.486412 0.41836013E+04 0.15834010E+06 22.866582 20.099201 1.039977 1.999331 0.998322 82.398766 224.083582 0.446917 0.362108 -1.205690 -0.093565 0.092299 0.050914 0.140946 -0.021889 -0.160485 0.158318 0.000604 -0.007570 -0.215483 -0.020629 0.236113 25.285390 26.037069 -1.637590 5.523682 25.992349 -5.448768 23.826753 0.000000 5 Cd 5.812813 2.592841 11.344502 0.771780 217.965876 0.56333911E+04 0.22856604E+06 27.099610 23.151767 0.832600 1.932867 0.998406 84.237551 233.466144 0.423092 0.356804 -1.216022 -0.008422 0.008308 0.028433 0.030795 -0.126365 -0.000806 0.000795 0.003451 -0.006030 -0.125372 -0.002020 0.127392 30.964179 31.882400 6.724362 -1.281287 32.066039 1.263907 28.944097 -0.000001 6 Cd 3.130848 5.238436 13.093071 0.699173 213.222529 0.56239190E+04 0.22858595E+06 26.856025 23.172525 0.899634 1.938232 0.998494 86.484404 241.628397 0.420878 0.358046 -1.212308 0.040952 -0.040396 -0.025351 0.062861 -0.017207 0.005545 -0.005470 0.000470 -0.088244 -0.030388 -0.002502 0.032890 30.167295 31.710000 -3.515548 -2.784657 31.614011 2.746889 27.177875 0.000002 7 H 5.564548 6.549838 4.307173 0.092097 1.276851 0.88762843E+01 0.90591844E+02 2.029239 1.802115 -1.344089 2.236542 0.992672 3.965747 11.805485 0.437405 1.372034 -0.687792 0.021071 -0.044802 0.007242 0.050037 -0.009931 0.010946 0.000678 -0.003905 -0.038750 -0.019165 0.001075 0.018090 2.151667 1.973639 -0.639751 0.077143 2.938123 -0.143432 1.543238 0.000000 8 H 3.051693 0.791720 3.335931 0.096180 1.373679 0.98171115E+01 0.10225098E+03 2.097883 1.873140 -1.315830 2.250993 0.993297 3.911519 11.577574 0.438767 1.340257 -0.695206 -0.040643 0.021835 -0.021499 0.050900 -0.008776 0.011168 0.002248 -0.005727 -0.022842 -0.017351 0.002959 0.014392 2.203405 2.847076 -0.593103 0.418559 2.037730 -0.154701 1.725408 0.000000 9 H 2.761501 1.890675 12.651173 0.092097 1.276851 0.88762803E+01 0.90591793E+02 2.029239 1.802114 -1.344088 2.236542 0.992672 3.965746 11.805481 0.437405 1.372034 -0.687792 -0.021071 0.044802 0.007242 0.050037 -0.009931 -0.010946 -0.000678 -0.003905 -0.038750 -0.019165 0.001075 0.018090 2.151666 1.973639 -0.639751 -0.077143 2.938122 0.143432 1.543238 0.000000 10 H 5.274356 7.648793 11.679931 0.096180 1.373679 0.98171156E+01 0.10225103E+03 2.097882 1.873140 -1.315830 2.250993 0.993297 3.911520 11.577575 0.438767 1.340256 -0.695206 0.040643 -0.021835 -0.021499 0.050900 -0.008776 -0.011168 -0.002248 -0.005727 -0.022842 -0.017351 0.002959 0.014392 2.203405 2.847076 -0.593103 -0.418559 2.037730 0.154701 1.725408 0.000000 11 H 6.473254 5.653456 12.651173 0.092097 1.276851 0.88762806E+01 0.90591794E+02 2.029239 1.802114 -1.344088 2.236542 0.992672 3.965746 11.805480 0.437405 1.372034 -0.687792 -0.045086 0.020457 0.007242 0.050037 -0.009874 0.000528 0.010954 0.004446 -0.038750 -0.019165 0.001075 0.018090 2.151666 2.955410 -0.626345 -0.144471 1.956350 0.075178 1.543238 0.000000 12 H 0.749981 3.062218 11.679931 0.096180 1.373679 0.98171135E+01 0.10225101E+03 2.097882 1.873140 -1.315830 2.250993 0.993297 3.911519 11.577573 0.438767 1.340257 -0.695206 0.022388 -0.040341 -0.021499 0.050900 -0.008695 0.002096 0.011197 0.006204 -0.022842 -0.017351 0.002959 0.014392 2.203405 2.054075 -0.603931 -0.160401 2.830731 0.416408 1.725408 0.000000 13 H 1.852795 2.787057 4.307173 0.092097 1.276851 0.88762807E+01 0.90591792E+02 2.029238 1.802114 -1.344088 2.236542 0.992672 3.965746 11.805478 0.437405 1.372033 -0.687792 0.045086 -0.020457 0.007242 0.050037 -0.009874 -0.000528 -0.010954 0.004446 -0.038750 -0.019165 0.001075 0.018090 2.151666 2.955410 -0.626345 0.144471 1.956350 -0.075178 1.543237 0.000000 14 H 7.576068 5.378295 3.335931 0.096180 1.373679 0.98171172E+01 0.10225106E+03 2.097883 1.873141 -1.315830 2.250993 0.993297 3.911520 11.577578 0.438767 1.340257 -0.695206 -0.022388 0.040341 -0.021499 0.050900 -0.008695 -0.002096 -0.011197 0.006204 -0.022843 -0.017351 0.002959 0.014392 2.203405 2.054075 -0.603931 0.160401 2.830732 -0.416408 1.725409 0.000000 15 H 4.811611 3.580466 8.162101 0.105787 1.284830 0.94120750E+01 0.97429115E+02 2.031880 1.854172 -1.449724 2.192788 0.992347 3.962858 11.861177 0.431973 1.369764 -0.688422 -0.036626 0.036130 0.006995 0.051921 -0.011409 -0.000632 0.000623 0.000312 -0.002460 -0.011000 -0.000882 0.011882 2.083935 2.241695 -0.704410 -0.152830 2.222459 0.150758 1.787652 -0.000000 16 H 7.542006 0.887098 8.829621 0.099141 1.367473 0.97841211E+01 0.99893853E+02 1.958136 1.774624 -1.076870 2.367435 0.996654 3.510693 9.665303 0.497012 1.207041 -0.727413 0.031825 -0.031393 0.022779 0.050172 -0.017599 -0.001178 0.001162 0.000480 0.000661 -0.017711 0.000063 0.017648 2.021850 2.028047 -0.525877 0.448268 2.013687 -0.442190 2.023818 0.000001 17 H 3.514438 4.860047 16.506101 0.105787 1.284829 0.94120703E+01 0.97429056E+02 2.031880 1.854171 -1.449724 2.192788 0.992347 3.962857 11.861174 0.431973 1.369764 -0.688422 0.036626 -0.036130 0.006995 0.051921 -0.011409 0.000632 -0.000623 0.000312 -0.002460 -0.011000 -0.000882 0.011882 2.083935 2.241695 -0.704410 0.152830 2.222459 -0.150758 1.787651 -0.000000 18 H 0.784043 7.553415 0.485621 0.099142 1.367475 0.97841383E+01 0.99894075E+02 1.958137 1.774625 -1.076872 2.367434 0.996654 3.510696 9.665314 0.497012 1.207041 -0.727413 -0.031825 0.031393 0.022779 0.050172 -0.017599 0.001178 -0.001162 0.000481 0.000661 -0.017711 0.000063 0.017648 2.021852 2.028049 -0.525877 -0.448269 2.013688 0.442190 2.023819 0.000001 19 C 5.145642 7.369412 4.172000 0.145934 27.055811 0.32678645E+03 0.72427954E+04 8.127058 6.200533 -0.044588 1.994761 0.999522 26.738338 77.719735 0.626381 0.441190 -1.036014 -0.042552 0.027682 -0.013525 0.052535 -0.023964 -0.031247 -0.014107 -0.010177 0.106254 -0.054593 0.005364 0.049229 9.225400 9.405949 -1.010813 1.961322 13.202441 0.251697 5.067811 0.000001 20 C 3.832113 0.388264 3.639653 0.137543 25.933136 0.31216840E+03 0.68181771E+04 7.777716 5.971250 0.155943 2.062317 0.999776 26.213679 74.849657 0.654717 0.428324 -1.047063 0.035118 -0.034853 -0.003079 0.049573 -0.020796 -0.013425 -0.015391 0.027605 0.124582 -0.050068 0.003743 0.046326 8.742780 10.884752 -0.906554 2.675537 10.163901 0.214674 5.179688 0.000000 21 C 3.180407 1.071101 12.516000 0.145934 27.055810 0.32678645E+03 0.72427955E+04 8.127058 6.200533 -0.044588 1.994761 0.999522 26.738338 77.719735 0.626381 0.441190 -1.036014 0.042552 -0.027682 -0.013525 0.052534 -0.023964 0.031247 0.014107 -0.010177 0.106254 -0.054593 0.005364 0.049229 9.225400 9.405949 -1.010812 -1.961322 13.202440 -0.251697 5.067811 0.000001 22 C 4.493936 8.052249 11.983653 0.137542 25.933143 0.31216848E+03 0.68181796E+04 7.777719 5.971252 0.155942 2.062316 0.999776 26.213684 74.849682 0.654717 0.428325 -1.047063 -0.035118 0.034853 -0.003079 0.049573 -0.020796 0.013425 0.015390 0.027605 0.124583 -0.050068 0.003743 0.046326 8.742783 10.884755 -0.906554 -2.675538 10.163905 -0.214674 5.179690 0.000001 23 C 7.298471 5.245779 12.516000 0.145934 27.055797 0.32678620E+03 0.72427886E+04 8.127054 6.200530 -0.044588 1.994761 0.999522 26.738334 77.719715 0.626381 0.441190 -1.036014 0.028260 -0.042170 -0.013525 0.052534 -0.023816 -0.013679 -0.031436 0.011481 0.106255 -0.054593 0.005364 0.049229 9.225396 13.229326 -0.958602 0.224898 9.379053 1.964574 5.067809 0.000001 24 C 0.335907 3.837057 11.983653 0.137543 25.933146 0.31216859E+03 0.68181823E+04 7.777718 5.971252 0.155943 2.062317 0.999776 26.213682 74.849669 0.654717 0.428324 -1.047063 -0.035329 0.034639 -0.003079 0.049573 -0.021165 -0.015206 -0.013634 -0.026459 0.124582 -0.050069 0.003743 0.046326 8.742783 10.188791 -0.916056 0.178125 10.859867 2.678220 5.179690 0.000001 25 C 1.027578 3.194734 4.172000 0.145934 27.055795 0.32678618E+03 0.72427879E+04 8.127054 6.200531 -0.044587 1.994762 0.999522 26.738333 77.719715 0.626381 0.441190 -1.036014 -0.028260 0.042170 -0.013525 0.052534 -0.023816 0.013679 0.031436 0.011481 0.106254 -0.054593 0.005364 0.049229 9.225396 13.229326 -0.958602 -0.224898 9.379053 -1.964574 5.067809 0.000001 26 C 7.990142 4.603456 3.639653 0.137543 25.933151 0.31216866E+03 0.68181846E+04 7.777721 5.971254 0.155942 2.062316 0.999776 26.213686 74.849694 0.654717 0.428325 -1.047063 0.035329 -0.034639 -0.003079 0.049573 -0.021165 0.015206 0.013634 -0.026459 0.124582 -0.050069 0.003743 0.046326 8.742785 10.188794 -0.916056 -0.178125 10.859870 -2.678221 5.179691 0.000000 27 C 5.468754 2.932234 8.051960 0.153421 25.028989 0.31160123E+03 0.68091371E+04 7.640018 6.011925 0.021351 2.024307 0.999549 26.058779 74.656088 0.644398 0.434970 -1.042054 0.034231 -0.033767 0.021467 0.052657 0.027308 -0.000747 0.000737 -0.000746 -0.161494 -0.053852 -0.000374 0.054226 8.422383 7.348281 -3.307240 -0.534279 7.257965 0.527035 10.660901 0.000001 28 C 6.949038 1.472025 8.417427 0.133771 23.834234 0.28488874E+03 0.60517307E+04 7.188876 5.611187 0.342694 2.120565 0.999698 25.452671 70.525438 0.695723 0.414444 -1.060954 -0.037443 0.036935 0.008275 0.053241 0.024183 0.020904 -0.020620 -0.000661 -0.158488 -0.065549 0.014950 0.050599 7.967219 6.504614 -2.625713 0.996968 6.432910 -0.983449 10.964132 0.000002 29 C 2.857295 5.508279 16.395960 0.153421 25.028985 0.31160118E+03 0.68091356E+04 7.640016 6.011924 0.021352 2.024307 0.999549 26.058776 74.656073 0.644398 0.434970 -1.042054 -0.034231 0.033767 0.021467 0.052657 0.027308 0.000747 -0.000737 -0.000746 -0.161494 -0.053852 -0.000374 0.054226 8.422381 7.348281 -3.307240 0.534279 7.257964 -0.527035 10.660898 0.000001 30 C 1.377011 6.968488 0.073427 0.133771 23.834249 0.28488894E+03 0.60517364E+04 7.188880 5.611190 0.342691 2.120564 0.999698 25.452683 70.525495 0.695723 0.414444 -1.060954 0.037443 -0.036935 0.008275 0.053241 0.024183 -0.020904 0.020620 -0.000661 -0.158488 -0.065549 0.014950 0.050599 7.967224 6.504618 -2.625715 -0.996968 6.432914 0.983449 10.964140 0.000002 31 N 5.807989 0.096222 4.492410 -0.221614 36.608167 0.52997312E+03 0.12843710E+05 9.189641 7.415559 0.310063 2.114459 0.998955 28.159464 77.207267 0.649537 0.389104 -1.103338 -0.150399 0.029892 -0.071169 0.169052 -0.035206 -0.003295 -0.015279 -0.086634 -0.107423 -0.045826 -0.029497 0.075323 10.386890 11.858586 1.905297 2.777950 12.856242 1.754977 6.445841 -0.000000 32 N 4.869615 1.063505 4.126942 -0.183429 35.088712 0.49715265E+03 0.11857453E+05 8.929312 7.176273 0.301572 2.122580 0.999261 27.410570 74.559687 0.661097 0.388454 -1.103784 0.035022 -0.157808 -0.003680 0.161690 -0.040692 0.035450 -0.011510 0.072784 -0.050900 -0.047004 -0.030612 0.077616 10.153615 10.349945 1.706705 2.533768 13.878839 1.647230 6.232060 0.000000 33 N 3.919046 7.498552 3.632978 -0.296052 39.338700 0.56405211E+03 0.13943666E+05 9.751477 7.732308 -0.056008 1.992761 0.998169 29.183758 81.949058 0.623330 0.397494 -1.092793 0.074968 0.084740 0.038060 0.119372 -0.044347 0.009294 -0.027819 -0.006221 -0.032388 -0.044681 -0.015432 0.060113 11.169267 12.353696 1.975843 3.169314 14.470947 1.511254 6.683158 -0.000001 34 N 2.518060 8.344291 12.836410 -0.221614 36.608167 0.52997313E+03 0.12843711E+05 9.189641 7.415560 0.310062 2.114459 0.998955 28.159464 77.207270 0.649537 0.389104 -1.103338 0.150399 -0.029892 -0.071169 0.169052 -0.035206 0.003295 0.015279 -0.086634 -0.107423 -0.045826 -0.029497 0.075323 10.386891 11.858588 1.905297 -2.777950 12.856242 -1.754978 6.445842 -0.000000 35 N 3.456434 7.377008 12.470942 -0.183429 35.088717 0.49715272E+03 0.11857456E+05 8.929313 7.176273 0.301572 2.122580 0.999261 27.410572 74.559697 0.661097 0.388454 -1.103784 -0.035022 0.157808 -0.003680 0.161690 -0.040692 -0.035450 0.011510 0.072784 -0.050901 -0.047004 -0.030612 0.077616 10.153616 10.349946 1.706706 -2.533769 13.878841 -1.647231 6.232060 0.000000 36 N 4.407003 0.941961 11.976978 -0.296052 39.338708 0.56405223E+03 0.13943670E+05 9.751479 7.732310 -0.056009 1.992761 0.998169 29.183761 81.949077 0.623330 0.397494 -1.092793 -0.074968 -0.084740 0.038060 0.119372 -0.044347 -0.009294 0.027819 -0.006221 -0.032388 -0.044680 -0.015432 0.060113 11.169270 12.353699 1.975844 -3.169315 14.470952 -1.511255 6.683160 -0.000001 37 N 0.016915 5.808761 12.836410 -0.221614 36.608194 0.52997342E+03 0.12843720E+05 9.189647 7.415563 0.310038 2.114451 0.998954 28.159478 77.207332 0.649537 0.389104 -1.103338 0.031943 -0.149977 -0.071169 0.169052 -0.034010 -0.015233 -0.003504 0.088524 -0.107424 -0.045826 -0.029497 0.075323 10.386898 12.804046 1.918208 1.716888 11.910801 2.801655 6.445846 0.000000 38 N 0.996920 4.883681 12.470942 -0.183429 35.088715 0.49715272E+03 0.11857455E+05 8.929313 7.176273 0.301572 2.122580 0.999261 27.410573 74.559696 0.661097 0.388454 -1.103784 -0.158272 0.032864 -0.003680 0.161690 -0.041671 -0.011993 0.035290 -0.070535 -0.050901 -0.047004 -0.030612 0.077616 10.153614 13.831581 1.754244 1.612482 10.397202 2.556022 6.232060 0.000001 39 N 7.444345 4.021060 11.976978 -0.296052 39.338705 0.56405227E+03 0.13943670E+05 9.751476 7.732308 -0.056008 1.992761 0.998169 29.183754 81.949031 0.623330 0.397494 -1.092793 0.083709 0.076118 0.038059 0.119372 -0.044245 -0.027944 0.008913 0.008640 -0.032388 -0.044681 -0.015432 0.060113 11.169267 14.416602 2.004020 1.467845 12.408040 3.189653 6.683159 -0.000001 40 N 8.309134 2.631752 4.492410 -0.221614 36.608195 0.52997344E+03 0.12843721E+05 9.189646 7.415562 0.310039 2.114451 0.998954 28.159479 77.207333 0.649537 0.389104 -1.103338 -0.031943 0.149977 -0.071169 0.169052 -0.034010 0.015233 0.003504 0.088524 -0.107424 -0.045826 -0.029497 0.075323 10.386897 12.804045 1.918208 -1.716888 11.910802 -2.801655 6.445846 0.000000 41 N 7.329129 3.556832 4.126942 -0.183429 35.088717 0.49715273E+03 0.11857456E+05 8.929314 7.176273 0.301572 2.122580 0.999261 27.410573 74.559701 0.661097 0.388454 -1.103784 0.158272 -0.032864 -0.003680 0.161690 -0.041671 0.011993 -0.035290 -0.070535 -0.050901 -0.047004 -0.030612 0.077616 10.153616 13.831583 1.754245 -1.612483 10.397203 -2.556023 6.232060 0.000001 42 N 0.881704 4.419453 3.632978 -0.296052 39.338713 0.56405240E+03 0.13943674E+05 9.751479 7.732310 -0.056009 1.992761 0.998169 29.183757 81.949050 0.623330 0.397494 -1.092793 -0.083709 -0.076118 0.038059 0.119372 -0.044245 0.027944 -0.008914 0.008640 -0.032388 -0.044681 -0.015432 0.060113 11.169270 14.416606 2.004021 -1.467845 12.408043 -3.189654 6.683160 -0.000001 43 N 5.889736 2.516961 6.897150 -0.187139 34.181849 0.48567691E+03 0.11540014E+05 8.838472 7.136027 0.133474 2.067406 0.998463 27.551693 75.305934 0.655617 0.393185 -1.098189 0.084333 -0.083190 0.129586 0.175571 -0.039404 -0.019460 0.019197 0.001075 -0.166566 -0.061337 -0.011646 0.072983 10.008610 7.343048 -2.304800 -0.002057 7.280104 0.002032 15.402679 0.000002 44 N 6.839514 1.580064 7.149139 -0.207577 34.022718 0.47060490E+03 0.11042130E+05 8.602483 6.871422 0.380033 2.131048 0.999702 27.533803 73.646682 0.693812 0.376243 -1.115575 -0.115996 0.114427 0.069410 0.177106 -0.018045 0.043765 -0.043176 0.000504 -0.008292 -0.054139 -0.016665 0.070803 9.779339 7.086128 -2.156095 -0.735500 7.027245 0.725523 15.224645 -0.000000 45 N 6.113918 2.295820 9.103304 -0.322704 38.777714 0.57080532E+03 0.14055921E+05 9.493364 7.646904 0.277997 2.097016 0.998981 28.866842 79.109598 0.647471 0.384162 -1.109738 0.012232 -0.012066 -0.122187 0.123389 -0.057998 0.013463 -0.013281 0.001583 -0.100266 -0.041292 -0.036634 0.077926 10.896445 7.477263 -2.221724 -0.551598 7.416590 0.544119 17.795483 0.000000 46 N 2.436313 5.923552 15.241150 -0.187139 34.181845 0.48567684E+03 0.11540012E+05 8.838471 7.136026 0.133475 2.067407 0.998463 27.551692 75.305928 0.655617 0.393185 -1.098189 -0.084333 0.083190 0.129586 0.175572 -0.039404 0.019460 -0.019196 0.001076 -0.166566 -0.061337 -0.011646 0.072983 10.008609 7.343047 -2.304799 0.002057 7.280103 -0.002031 15.402676 0.000002 47 N 1.486535 6.860449 15.493139 -0.207577 34.022746 0.47060533E+03 0.11042143E+05 8.602489 6.871426 0.380032 2.131047 0.999702 27.533816 73.646734 0.693811 0.376243 -1.115575 0.115996 -0.114427 0.069410 0.177106 -0.018045 -0.043765 0.043176 0.000504 -0.008291 -0.054138 -0.016665 0.070803 9.779346 7.086132 -2.156097 0.735500 7.027249 -0.725524 15.224657 0.000000 48 N 2.212131 6.144693 0.759304 -0.322703 38.777709 0.57080524E+03 0.14055918E+05 9.493363 7.646903 0.277996 2.097015 0.998981 28.866840 79.109592 0.647471 0.384162 -1.109738 -0.012232 0.012066 -0.122187 0.123389 -0.057998 -0.013463 0.013281 0.001584 -0.100266 -0.041292 -0.036634 0.077926 10.896444 7.477263 -2.221724 0.551598 7.416589 -0.544120 17.795481 0.000000 49 Cl 0.535903 7.798190 3.347613 -0.486566 150.661475 0.41817725E+04 0.16124597E+06 19.274257 17.524387 1.444542 2.105436 0.999202 73.841884 215.481397 0.576794 0.275395 -1.267129 0.014195 -0.014002 -0.146488 0.147839 -0.036506 -0.088478 0.087279 0.000997 0.064246 -0.100693 -0.047217 0.147910 20.964192 22.940258 -5.323587 -5.264843 22.794878 5.193446 17.157439 0.000007 50 Cl 3.574334 4.800964 5.735666 -0.549016 142.658625 0.44563498E+04 0.17540563E+06 18.604798 18.229514 1.268300 2.038352 0.999307 77.268090 231.318060 0.556467 0.279642 -1.256401 -0.076909 0.075866 0.082904 0.136175 -0.109043 -0.018541 0.018290 0.002977 -0.022675 -0.105274 -0.012951 0.118225 18.897022 19.131449 -3.175825 1.620690 19.044726 -1.598712 18.514891 0.000004 51 Cl 4.334156 4.051446 2.383046 -0.533079 148.702188 0.43816654E+04 0.17153274E+06 19.148697 18.032313 1.285410 2.053349 0.998516 76.017075 226.067955 0.562216 0.278288 -1.259437 0.042565 -0.041988 -0.097207 0.114122 -0.099505 0.035165 -0.034688 0.002717 0.132674 -0.121626 0.008708 0.112919 20.168628 19.643850 -4.808557 3.522125 19.512533 -3.474361 21.349501 0.000003 52 Cl 7.790146 0.642323 11.691613 -0.486566 150.661416 0.41817705E+04 0.16124587E+06 19.274252 17.524383 1.444543 2.105436 0.999202 73.841874 215.481353 0.576795 0.275395 -1.267129 -0.014194 0.014002 -0.146489 0.147839 -0.036506 0.088479 -0.087279 0.000996 0.064247 -0.100693 -0.047217 0.147910 20.964185 22.940253 -5.323584 5.264841 22.794870 -5.193444 17.157434 0.000007 53 Cl 4.751715 3.639549 14.079666 -0.549017 142.658622 0.44563497E+04 0.17540562E+06 18.604797 18.229513 1.268301 2.038352 0.999307 77.268097 231.318074 0.556467 0.279642 -1.256401 0.076909 -0.075866 0.082904 0.136175 -0.109043 0.018541 -0.018290 0.002977 -0.022676 -0.105274 -0.012951 0.118225 18.897020 19.131447 -3.175825 -1.620689 19.044725 1.598711 18.514889 0.000004 54 Cl 3.991893 4.389067 10.727046 -0.533078 148.702174 0.43816649E+04 0.17153271E+06 19.148696 18.032311 1.285411 2.053349 0.998516 76.017071 226.067939 0.562216 0.278288 -1.259437 -0.042565 0.041988 -0.097207 0.114123 -0.099505 -0.035165 0.034688 0.002717 0.132673 -0.121626 0.008708 0.112919 20.168627 19.643848 -4.808556 -3.522125 19.512532 3.474361 21.349501 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000050 The total net atomic charge of the unit cell is 0.000002 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= 49522 The rms potential error without charges in kcal/mol is= 7.11059 The rms potential error with partial charges in kcal/mol is= 1.25493 The RRMSE value at monopole order= 0.17649 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.25517 The RRMSE value at monopole order with cloud penetration is= 0.17652 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52489 The RRMSE value at dipole order= 0.07382 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51658 The RRMSE value at dipole order with cloud penetration= 0.07265 ****************************************************** 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.