138 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.914000 0.000000 0.000000 }, { -0.080600 12.913748 0.000000 }, { -0.392273 -0.394729 14.754509 }] Zn 0.498986 7.298418 11.427220 0.744237 Zn 4.949829 11.777127 10.704544 0.744237 Zn 11.942141 5.220601 3.327289 0.744237 Zn 7.491298 0.741892 4.049965 0.744237 Zn 7.659237 4.633647 11.065882 0.710962 Zn 4.781890 7.885372 3.688627 0.710962 H 10.629107 6.979127 7.510045 0.407387 H 9.841829 6.114148 1.370694 0.095749 H 9.085451 6.033965 13.925306 0.135835 H -0.324098 4.310436 13.135939 0.136348 H 0.355774 4.407198 0.637395 0.107790 H 5.565803 5.805968 9.221568 0.102256 H 3.849250 7.324783 9.215666 0.144178 H 5.332339 1.649196 14.621718 0.407387 H 6.584660 2.836587 6.006561 0.095749 H 6.267848 3.198721 8.206458 0.135835 H 7.932616 12.618844 8.995824 0.136348 H 8.232372 12.333110 6.739860 0.107791 H 6.473873 6.719724 12.910195 0.102256 H 4.944374 8.426763 12.916097 0.144178 H 1.812020 5.539892 7.244464 0.407387 H 2.599298 6.404871 13.383815 0.095750 H 3.355676 6.485054 0.829203 0.135835 H 12.765225 8.208583 1.618570 0.136348 H 12.085353 8.111821 14.117114 0.107790 H 6.875324 6.713051 5.532941 0.102255 H 8.591877 5.194236 5.538843 0.144178 H 7.108788 10.869823 0.132791 0.407387 H 5.856467 9.682432 8.747948 0.095749 H 6.173279 9.320298 6.548051 0.135835 H 4.508511 -0.099825 5.758685 0.136348 H 4.208755 0.185909 8.014649 0.107791 H 5.967254 5.799295 1.844314 0.102255 H 7.496753 4.092256 1.838412 0.144178 H 0.105995 12.139893 11.065882 0.328145 H 12.335132 0.379126 3.688627 0.328145 C 10.659034 5.566813 11.837543 0.304795 C 11.147946 6.331677 9.892898 -0.018118 C 9.902797 5.814241 9.829454 0.003549 C 11.959441 7.041695 8.888116 0.616015 C 8.931146 5.681172 8.721390 0.573595 C 10.492550 5.846308 0.762808 0.078799 C 9.879935 5.635297 14.201215 -0.139411 C 10.802567 5.246029 13.256926 0.089673 C 11.944458 4.617372 13.730546 -0.168630 C 12.509410 4.845396 0.331976 0.094611 C 1.241754 10.031450 11.148507 -0.009881 C -0.200053 10.116607 11.296052 0.569487 C 5.413031 6.309780 9.987327 0.098490 C 4.399304 7.241532 9.962244 -0.177995 C 6.744812 1.628084 10.294221 0.304795 C 5.983014 1.134409 12.238865 -0.018118 C 6.492668 2.382762 12.302310 0.003549 C 5.278075 0.318498 13.243647 0.616015 C 6.619671 3.355225 13.410373 0.573595 C 6.856556 2.187550 6.614446 0.078799 C 6.671466 2.406741 7.930549 -0.139411 C 7.066486 1.486556 8.874837 0.089673 C 7.702257 0.348612 8.401217 -0.168630 C 7.870036 0.176976 7.045278 0.094610 C 2.221486 11.017316 10.983256 -0.009881 C 2.127331 12.458563 10.835711 0.569487 C 5.969118 6.869348 12.144436 0.098490 C 5.031057 7.877240 12.169519 -0.177995 C 1.782093 6.952206 2.916966 0.304795 C 1.293181 6.187342 4.861611 -0.018118 C 2.538330 6.704778 4.925055 0.003549 C 0.481686 5.477324 5.866393 0.616015 C 3.509981 6.837847 6.033119 0.573595 C 1.948577 6.672711 13.991701 0.078799 C 2.561192 6.883722 0.553294 -0.139411 C 1.638560 7.272990 1.497583 0.089673 C 0.496669 7.901647 1.023963 -0.168630 C -0.068283 7.673623 14.422533 0.094611 C 11.199373 2.487569 3.606002 -0.009881 C 12.641180 2.402412 3.458457 0.569486 C 7.028096 6.209239 4.767182 0.098490 C 8.041823 5.277487 4.792265 -0.177995 C 5.696315 10.890935 4.460288 0.304795 C 6.458113 11.384610 2.515644 -0.018118 C 5.948459 10.136257 2.452199 0.003549 C 7.163052 12.200521 1.510862 0.616015 C 5.821456 9.163794 1.344136 0.573595 C 5.584571 10.331469 8.140063 0.078799 C 5.769661 10.112278 6.823960 -0.139411 C 5.374641 11.032463 5.879672 0.089673 C 4.738870 12.170407 6.353292 -0.168630 C 4.571091 12.342043 7.709231 0.094610 C 10.219641 1.501703 3.771253 -0.009881 C 10.313796 0.060456 3.918798 0.569487 C 6.472009 5.649671 2.610073 0.098490 C 7.410070 4.641779 2.584990 -0.177995 C 3.167523 9.097414 11.065882 0.305025 C 4.216187 8.055274 11.065882 0.063105 C 9.273604 3.421605 3.688627 0.305025 C 8.224940 4.463745 3.688627 0.063105 N 11.654803 6.184168 11.158835 -0.358407 N 9.562378 5.328748 11.082112 -0.347799 N 11.620128 5.291615 1.223149 -0.230118 N 1.863437 8.837746 11.166212 -0.343375 N 6.133684 0.628482 10.972928 -0.358407 N 6.976028 2.726204 11.049652 -0.347799 N 7.418276 1.063456 6.154106 -0.230118 N 3.419047 10.403095 10.965551 -0.343375 N 0.786324 6.334851 3.595674 -0.358407 N 2.878749 7.190271 3.672397 -0.347799 N 0.820999 7.227404 13.531360 -0.230118 N 10.577690 3.681273 3.588297 -0.343375 N 6.307443 11.890537 3.781581 -0.358407 N 5.465099 9.792815 3.704857 -0.347799 N 5.022851 11.455563 8.600403 -0.230118 N 9.022080 2.115924 3.788958 -0.343375 N 6.197864 6.085928 11.065882 -0.210826 N 6.243263 6.433091 3.688627 -0.210826 O 0.181177 7.436038 9.208289 -0.489324 O 11.465241 7.233127 7.718084 -0.481716 O 7.882308 5.036404 8.976643 -0.558695 O 9.205367 6.196215 7.619228 -0.562590 O 12.084529 9.067413 11.511468 -0.524782 O 12.145708 11.270527 11.220804 -0.490156 O 4.810227 12.094070 12.923474 -0.489324 O 5.083561 0.811494 14.413680 -0.481716 O 7.257880 4.408067 13.155120 -0.558695 O 6.106349 3.077795 14.512535 -0.562590 O 3.253176 0.180769 10.620296 -0.524782 O 1.050488 0.105841 10.910959 -0.490156 O 12.259950 5.082981 5.546220 -0.489324 O 0.975886 5.285892 7.036425 -0.481716 O 4.558819 7.482615 5.777866 -0.558695 O 3.235760 6.322804 7.135281 -0.562590 O 0.356598 3.451606 3.243041 -0.524782 O 0.295419 1.248492 3.533705 -0.490156 O 7.630900 0.424949 1.831035 -0.489324 O 7.357566 11.707525 0.340829 -0.481716 O 5.183247 8.110952 1.599389 -0.558695 O 6.334778 9.441224 0.241974 -0.562590 O 9.187951 12.338250 4.134213 -0.524782 O 11.390639 12.413178 3.843550 -0.490156 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 0.498986 7.298418 11.427220 0.744237 101.773548 0.19495399E+04 0.62682148E+05 17.848312 14.442453 0.655628 2.033820 0.996555 48.958241 134.383363 0.474803 0.401219 -1.142942 0.017751 -0.030767 -0.081505 0.088909 -0.183006 -0.040677 0.030689 -0.025397 -0.206476 -0.150076 -0.076321 0.226397 21.670604 24.025160 9.727245 4.392151 19.173387 -0.287380 21.813266 0.000001 2 Zn 4.949829 11.777127 10.704544 0.744237 101.773561 0.19495402E+04 0.62682159E+05 17.848313 14.442455 0.655628 2.033820 0.996555 48.958242 134.383366 0.474803 0.401219 -1.142942 0.030877 -0.017559 0.081505 0.088909 -0.182833 0.030942 -0.040485 0.029963 -0.206476 -0.150076 -0.076321 0.226397 21.670606 19.052162 9.696217 -0.314781 24.146403 4.390273 21.813252 0.000001 3 Zn 11.942141 5.220601 3.327289 0.744237 101.773540 0.19495397E+04 0.62682142E+05 17.848311 14.442453 0.655628 2.033820 0.996555 48.958239 134.383356 0.474803 0.401219 -1.142942 -0.017751 0.030767 0.081505 0.088909 -0.183006 -0.040677 0.030689 -0.025397 -0.206476 -0.150076 -0.076321 0.226397 21.670603 24.025158 9.727244 4.392150 19.173386 -0.287380 21.813264 0.000001 4 Zn 7.491298 0.741892 4.049965 0.744237 101.773554 0.19495401E+04 0.62682155E+05 17.848313 14.442454 0.655628 2.033820 0.996555 48.958241 134.383362 0.474803 0.401219 -1.142942 -0.030877 0.017559 -0.081505 0.088909 -0.182833 0.030942 -0.040485 0.029963 -0.206476 -0.150076 -0.076321 0.226397 21.670604 19.052162 9.696216 -0.314781 24.146401 4.390272 21.813251 0.000001 5 Zn 7.659237 4.633647 11.065882 0.710962 113.268102 0.21409092E+04 0.70344920E+05 18.853704 14.982323 0.543131 1.995025 0.997137 49.765870 137.319790 0.474111 0.393180 -1.150709 0.013710 -0.013625 -0.000000 0.019329 0.011066 0.006375 0.006415 -0.000139 0.242528 -0.051487 -0.030093 0.081580 23.124766 26.523697 6.179987 -3.476147 26.600841 -3.497911 16.249760 0.000002 6 Zn 4.781890 7.885372 3.688627 0.710962 113.268092 0.21409090E+04 0.70344911E+05 18.853702 14.982322 0.543131 1.995025 0.997137 49.765868 137.319781 0.474111 0.393180 -1.150709 -0.013710 0.013625 -0.000000 0.019329 0.011066 0.006375 0.006415 -0.000139 0.242528 -0.051487 -0.030093 0.081580 23.124765 26.523695 6.179986 -3.476147 26.600839 -3.497911 16.249759 0.000002 7 H 10.629107 6.979127 7.510045 0.407387 0.555634 0.33070963E+01 0.26726030E+02 1.227732 1.145729 -1.460887 2.328717 0.996960 2.519205 6.972155 0.509179 1.488498 -0.664944 -0.009150 0.002629 -0.019248 0.021474 -0.004615 0.007017 -0.005403 -0.005042 0.044480 -0.013164 -0.005292 0.018456 1.264292 1.631259 0.209559 0.163677 1.043841 0.032186 1.117777 0.000000 8 H 9.841829 6.114148 1.370694 0.095749 1.186056 0.84999149E+01 0.83965123E+02 1.796277 1.664092 -0.911875 2.442411 0.998556 3.404008 9.283915 0.507517 1.221719 -0.723644 -0.036698 0.012923 0.022104 0.044747 -0.014859 -0.000185 0.003409 0.012761 0.013839 -0.018801 0.004501 0.014300 1.858125 2.054102 -0.161291 -0.566366 1.434462 0.117386 2.085812 -0.000001 9 H 9.085451 6.033965 13.925306 0.135835 1.033746 0.73119981E+01 0.70138373E+02 1.689828 1.582862 -0.953526 2.445022 0.998652 3.310950 9.141226 0.496941 1.284936 -0.708708 -0.034917 0.014157 -0.011489 0.039390 -0.014876 0.000204 -0.003732 0.010043 0.015106 -0.018581 0.004754 0.013827 1.745829 2.194822 -0.264361 0.309346 1.448998 -0.101003 1.593667 -0.000001 10 H -0.324098 4.310436 13.135939 0.136348 1.035526 0.76442041E+01 0.73273555E+02 1.621816 1.567271 -0.872805 2.483645 0.999127 3.144261 8.349595 0.530278 1.205001 -0.728735 0.025143 -0.018326 -0.024853 0.039821 -0.013996 -0.003162 0.004637 0.012625 0.013708 -0.017859 0.002319 0.015540 1.624015 1.709631 -0.179089 -0.299132 1.429221 0.136297 1.733194 0.000001 11 H 0.355774 4.407198 0.637395 0.107790 1.145457 0.84130753E+01 0.82711593E+02 1.744618 1.649175 -0.858631 2.477526 0.999196 3.304719 8.927095 0.513907 1.212300 -0.726646 0.039578 -0.029187 0.011674 0.050543 -0.017518 -0.001366 0.004545 0.016192 -0.000962 -0.019642 -0.000459 0.020101 1.777291 2.036835 -0.343465 0.319948 1.623188 -0.234284 1.671850 0.000001 12 H 5.565803 5.805968 9.221568 0.102256 1.157025 0.81424936E+01 0.80218855E+02 1.808621 1.656122 -1.188525 2.316225 0.995582 3.578793 10.007458 0.492185 1.263161 -0.711875 0.004977 -0.022300 -0.041436 0.047318 -0.004672 0.003940 0.007848 -0.013030 0.024812 -0.014035 0.000312 0.013722 1.903939 1.647319 -0.298955 -0.181526 1.879497 0.529877 2.185000 -0.000002 13 H 3.849250 7.324783 9.215666 0.144178 0.983548 0.68617146E+01 0.65363350E+02 1.680444 1.565772 -1.161461 2.343628 0.997097 3.475758 9.846360 0.479898 1.339848 -0.695090 -0.024495 0.004506 -0.027302 0.036955 -0.009401 0.006083 -0.003107 0.004993 -0.012869 -0.008404 -0.005903 0.014306 1.751818 1.713656 -0.086887 0.446685 1.405013 0.016272 2.136784 -0.000000 14 H 5.332339 1.649196 14.621718 0.407387 0.555633 0.33070933E+01 0.26726002E+02 1.227732 1.145729 -1.460887 2.328717 0.996960 2.519205 6.972156 0.509179 1.488499 -0.664944 -0.002686 0.009133 0.019248 0.021474 -0.004583 -0.005447 0.006983 0.005157 0.044480 -0.013164 -0.005292 0.018456 1.264291 1.041248 0.205877 0.031164 1.633850 0.163873 1.117776 0.000000 15 H 6.584660 2.836587 6.006561 0.095749 1.186057 0.84999166E+01 0.83965145E+02 1.796277 1.664092 -0.911876 2.442411 0.998556 3.404009 9.283918 0.507517 1.221719 -0.723644 -0.013151 0.036616 -0.022104 0.044747 -0.014937 0.003410 -0.000163 -0.012389 0.013840 -0.018801 0.004501 0.014300 1.858125 1.436499 -0.165146 0.120918 2.052066 -0.565622 2.085811 -0.000001 16 H 6.267848 3.198721 8.206458 0.135835 1.033746 0.73119926E+01 0.70138298E+02 1.689827 1.582861 -0.953527 2.445021 0.998652 3.310949 9.141218 0.496942 1.284935 -0.708708 -0.014374 0.034828 0.011489 0.039390 -0.014938 -0.003733 0.000181 -0.009671 0.015106 -0.018581 0.004754 0.013827 1.745827 1.452325 -0.268995 -0.102932 2.191491 0.308710 1.593666 -0.000001 17 H 7.932616 12.618844 8.995824 0.136348 1.035528 0.76442246E+01 0.73273798E+02 1.621818 1.567273 -0.872807 2.483644 0.999127 3.144264 8.349605 0.530278 1.205001 -0.728735 0.018483 -0.025028 0.024853 0.039821 -0.014074 0.004657 -0.003133 -0.012275 0.013708 -0.017859 0.002319 0.015540 1.624017 1.431469 -0.180826 0.138161 1.707387 -0.298276 1.733196 0.000001 18 H 8.232372 12.333110 6.739860 0.107791 1.145458 0.84130869E+01 0.82711737E+02 1.744620 1.649177 -0.858629 2.477527 0.999196 3.304718 8.927094 0.513906 1.212300 -0.726646 0.029433 -0.039395 -0.011674 0.050543 -0.017617 0.004554 -0.001337 -0.015753 -0.000962 -0.019642 -0.000459 0.020100 1.777293 1.627494 -0.346022 -0.236277 2.032534 0.318480 1.671851 0.000001 19 H 6.473873 6.719724 12.910195 0.102256 1.157025 0.81424901E+01 0.80218809E+02 1.808620 1.656122 -1.188525 2.316225 0.995582 3.578793 10.007456 0.492185 1.263160 -0.711875 0.022331 -0.004838 0.041436 0.047318 -0.004591 0.007823 0.003989 0.013145 0.024812 -0.014035 0.000312 0.013722 1.903938 1.883219 -0.297482 0.530999 1.643595 -0.178215 2.185000 -0.000002 20 H 4.944374 8.426763 12.916097 0.144178 0.983549 0.68617174E+01 0.65363381E+02 1.680444 1.565772 -1.161460 2.343628 0.997097 3.475759 9.846362 0.479898 1.339847 -0.695090 -0.004659 0.024467 0.027302 0.036955 -0.009431 -0.003145 0.006064 -0.004757 -0.012869 -0.008404 -0.005903 0.014306 1.751818 1.406110 -0.088807 0.013484 1.712559 0.446778 2.136784 -0.000000 21 H 1.812020 5.539892 7.244464 0.407387 0.555634 0.33070963E+01 0.26726030E+02 1.227732 1.145729 -1.460887 2.328717 0.996960 2.519205 6.972155 0.509179 1.488498 -0.664944 0.009150 -0.002629 0.019248 0.021474 -0.004615 0.007017 -0.005403 -0.005042 0.044480 -0.013164 -0.005292 0.018456 1.264292 1.631259 0.209559 0.163677 1.043841 0.032186 1.117777 0.000000 22 H 2.599298 6.404871 13.383815 0.095750 1.186056 0.84999122E+01 0.83965083E+02 1.796275 1.664091 -0.911874 2.442412 0.998556 3.404008 9.283912 0.507517 1.221718 -0.723644 0.036698 -0.012923 -0.022104 0.044747 -0.014859 -0.000185 0.003409 0.012761 0.013839 -0.018801 0.004501 0.014300 1.858124 2.054100 -0.161291 -0.566365 1.434461 0.117385 2.085810 -0.000001 23 H 3.355676 6.485054 0.829203 0.135835 1.033746 0.73119978E+01 0.70138372E+02 1.689828 1.582863 -0.953526 2.445022 0.998652 3.310950 9.141227 0.496941 1.284936 -0.708708 0.034917 -0.014157 0.011489 0.039390 -0.014876 0.000204 -0.003732 0.010043 0.015106 -0.018581 0.004754 0.013827 1.745829 2.194822 -0.264361 0.309347 1.448998 -0.101003 1.593668 -0.000001 24 H 12.765225 8.208583 1.618570 0.136348 1.035526 0.76442006E+01 0.73273516E+02 1.621816 1.567271 -0.872805 2.483645 0.999127 3.144260 8.349593 0.530278 1.205001 -0.728735 -0.025143 0.018327 0.024853 0.039821 -0.013996 -0.003162 0.004637 0.012625 0.013708 -0.017859 0.002319 0.015540 1.624015 1.709631 -0.179089 -0.299132 1.429221 0.136297 1.733194 0.000001 25 H 12.085353 8.111821 14.117114 0.107790 1.145457 0.84130731E+01 0.82711560E+02 1.744617 1.649175 -0.858631 2.477526 0.999196 3.304719 8.927092 0.513907 1.212299 -0.726646 -0.039578 0.029187 -0.011674 0.050543 -0.017518 -0.001366 0.004545 0.016192 -0.000962 -0.019642 -0.000459 0.020101 1.777290 2.036834 -0.343465 0.319948 1.623188 -0.234284 1.671849 0.000001 26 H 6.875324 6.713051 5.532941 0.102255 1.157026 0.81424968E+01 0.80218890E+02 1.808621 1.656122 -1.188525 2.316225 0.995582 3.578794 10.007459 0.492185 1.263161 -0.711875 -0.004977 0.022300 0.041436 0.047318 -0.004672 0.003940 0.007848 -0.013030 0.024812 -0.014035 0.000312 0.013722 1.903939 1.647319 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0.331976 0.094611 24.117455 0.32323781E+03 0.70799370E+04 7.345764 6.076138 0.086338 2.048025 0.999486 25.820281 72.425180 0.652882 0.428316 -1.053248 -0.048632 0.003398 0.014959 0.050994 0.005238 -0.004479 0.001106 -0.013155 -0.130219 -0.043779 0.013665 0.030114 8.043539 7.505831 -1.428191 0.521789 5.072720 -1.217207 11.552068 0.000004 47 C 1.241754 10.031450 11.148507 -0.009881 36.303054 0.41770189E+03 0.96797505E+04 9.458455 6.769717 0.119099 2.030484 0.999598 27.544104 77.495102 0.642396 0.411439 -1.072113 0.058316 -0.074454 -0.006471 0.094795 -0.013375 0.010493 0.005662 -0.025695 0.079096 -0.034062 0.005315 0.028748 11.504161 18.564738 1.850067 -1.664319 11.084394 -0.861766 4.863351 0.000003 48 C -0.200053 10.116607 11.296052 0.569487 24.848997 0.26517480E+03 0.55608465E+04 7.787328 5.777160 -0.041974 2.038946 0.999666 22.598186 63.247320 0.618827 0.471985 -1.021858 -0.083288 0.001896 0.001873 0.083331 -0.009466 0.021088 0.024950 -0.007460 0.284300 -0.063916 -0.037630 0.101545 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0.44003807E+03 0.10004077E+05 7.689045 6.349422 0.936186 2.367351 0.998762 26.329650 66.056080 0.784169 0.343565 -1.158195 -0.032928 -0.013316 0.011312 0.037277 0.001715 -0.022362 -0.060071 0.051208 0.075655 -0.075612 0.006883 0.068729 8.580559 5.742521 1.318419 -1.865238 7.379072 -0.419753 12.620084 -0.000002 137 O 9.187951 12.338250 4.134213 -0.524782 33.204790 0.49006129E+03 0.11548844E+05 8.269132 6.914677 0.155366 2.108463 0.996078 27.276419 71.751634 0.710384 0.365868 -1.129904 0.020899 0.019492 -0.017695 0.033613 0.030508 -0.003602 0.011711 0.149012 0.111275 -0.100138 0.038106 0.062032 9.197720 12.731156 4.034014 -1.426408 9.190307 -0.690766 5.671697 0.000002 138 O 11.390639 12.413178 3.843550 -0.490156 26.358239 0.36956421E+03 0.80808221E+04 6.878869 5.774041 0.492050 2.228085 0.998717 25.710028 64.229885 0.828017 0.338299 -1.157257 -0.021000 0.015536 0.001055 0.026143 -0.003865 -0.012157 0.012480 0.232445 -0.058902 -0.108184 -0.018965 0.127150 7.334781 10.493868 -1.095141 -0.706835 7.461654 -0.115984 4.048820 0.000013 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000164 The total net atomic charge of the unit cell is 0.000008 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= 104756 The rms potential error without charges in kcal/mol is= 6.36961 The rms potential error with partial charges in kcal/mol is= 1.07156 The RRMSE value at monopole order= 0.16823 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05722 The RRMSE value at monopole order with cloud penetration is= 0.16598 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.47761 The RRMSE value at dipole order= 0.07498 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47043 The RRMSE value at dipole order with cloud penetration= 0.07386 ****************************************************** 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.