196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.289000 0.000000 0.000000 }, { -6.228928 12.214417 0.000000 }, { 0.000000 0.000000 16.467000 }] Zn 0.518030 1.395131 8.282242 0.846234 Zn 9.656506 4.712078 0.048742 0.846234 Zn 6.542042 10.819286 8.184758 0.846234 Zn -2.596434 7.502339 16.418258 0.846234 H 3.300502 2.270660 8.567780 0.106994 H 4.614455 4.155345 8.551313 0.125022 H 1.309989 6.338061 7.884400 0.130006 H 0.094705 4.384976 7.889340 0.105949 H 10.638545 3.242928 5.712402 0.118370 H 9.214765 3.754712 3.942200 0.110818 H 8.324736 2.065458 2.633073 0.117412 H 4.021069 11.536517 4.867645 0.130063 H 1.287960 10.748687 4.780370 0.131598 H 1.300573 8.521999 5.465397 0.130740 H 3.656774 7.586374 2.343254 0.135362 H 3.652840 9.814284 1.661520 0.136126 H 2.272063 4.227410 5.287554 0.122692 H 0.601807 2.689615 4.823184 0.115525 H -1.087711 3.222163 3.321394 0.116587 H 0.499166 6.898703 2.832324 0.131472 H 6.874034 3.836548 0.334280 0.106994 H 5.560081 1.951864 0.317813 0.125022 H 2.635619 11.983565 16.117900 0.130005 H 10.079831 1.722233 16.122840 0.105949 H -0.464009 2.864281 13.945902 0.118370 H 0.959771 2.352497 12.175700 0.110818 H 1.849800 4.041751 10.866573 0.117412 H -0.075461 6.785109 13.101145 0.130063 H 2.657648 7.572939 13.013870 0.131598 H 2.645035 9.799627 13.698897 0.130740 H 0.288834 10.735251 10.576754 0.135362 H 0.292768 8.507341 9.895020 0.136126 H 7.902473 1.879799 13.521054 0.122692 H 9.572729 3.417594 13.056684 0.115525 H 11.262247 2.885045 11.554894 0.116587 H 3.446442 11.422923 11.065824 0.131472 H 3.759570 9.943757 7.899220 0.106994 H 2.445617 8.059072 7.915687 0.125022 H 5.750083 5.876356 8.582600 0.130006 H 6.965367 7.829441 8.577660 0.105949 H -3.578473 8.971489 10.754598 0.118370 H -2.154693 8.459705 12.524800 0.110818 H -1.264664 10.148959 13.833927 0.117412 H 3.039003 0.677900 11.599355 0.130063 H 5.772112 1.465730 11.686630 0.131599 H 5.759499 3.692418 11.001603 0.130740 H 3.403298 4.628043 14.123746 0.135362 H 3.407232 2.400133 14.805480 0.136126 H 4.788009 7.987007 11.179446 0.122692 H 6.458265 9.524802 11.643816 0.115525 H 8.147783 8.992254 13.145606 0.116587 H 6.560906 5.315714 13.634676 0.131472 H 0.186038 8.377869 16.132720 0.106994 H 1.499991 10.262553 16.149187 0.125022 H 4.424453 0.230852 0.349100 0.130006 H -3.019759 10.492184 0.344160 0.105949 H 7.524081 9.350136 2.521098 0.118370 H 6.100301 9.861920 4.291300 0.110818 H 5.210272 8.172666 5.600427 0.117412 H 7.135533 5.429308 3.365855 0.130063 H 4.402424 4.641478 3.453130 0.131599 H 4.415037 2.414790 2.768103 0.130740 H 6.771238 1.479166 5.890246 0.135362 H 6.767304 3.707076 6.571980 0.136126 H -0.842401 10.334618 2.945946 0.122692 H -2.512657 8.796823 3.410316 0.115525 H -4.202175 9.329372 4.912106 0.116587 H 3.613630 0.791494 5.401176 0.131472 C 2.899700 3.098553 8.428469 0.095041 C 3.696818 4.232540 8.423365 -0.183911 C 3.124574 5.485739 8.227078 0.120757 C 1.739603 5.525069 8.024040 -0.174666 C 1.012833 4.341737 8.034085 0.112508 C 11.553324 0.869056 6.549585 0.603221 C 10.588825 1.232801 5.459305 0.002562 C 10.280203 2.563195 5.189081 -0.140849 C 9.427032 2.867334 4.124654 -0.051861 C 8.894430 1.858301 3.337861 -0.206710 C 9.220045 0.531327 3.612201 0.271962 C 10.052506 0.210210 4.677616 -0.275278 C 2.485018 10.482657 3.174014 0.258151 C 1.768338 10.113415 4.301180 -0.180836 C 1.774166 8.786807 4.709233 -0.185932 C 2.499213 7.863031 3.969370 0.254410 C 3.191898 8.226166 2.832324 -0.177124 C 3.189160 9.553751 2.424436 -0.199291 C 1.543126 5.708652 4.104070 0.262504 C 1.583121 4.446903 4.702152 -0.228617 C 0.589584 3.525569 4.415955 -0.056628 C -0.428952 3.847786 3.519163 -0.145137 C -0.461314 5.107336 2.919105 0.006012 C 0.523689 6.053221 3.217981 -0.281545 C -1.528375 5.446531 1.920876 0.602448 C 7.274836 3.008655 0.194969 0.095041 C 6.477718 1.874669 0.189865 -0.183911 C 7.049962 0.621470 -0.006422 0.120757 C 8.434933 0.582139 16.257540 -0.174666 C 9.161703 1.765472 16.267585 0.112508 C -1.378788 5.238153 14.783085 0.603221 C -0.414289 4.874407 13.692805 0.002562 C -0.105667 3.544013 13.422581 -0.140849 C 0.747504 3.239874 12.358154 -0.051861 C 1.280106 4.248907 11.571361 -0.206710 C 0.954491 5.575881 11.845701 0.271962 C 0.122030 5.896998 12.911116 -0.275278 C 1.460590 7.838969 11.407514 0.258151 C 2.177270 8.208210 12.534680 -0.180836 C 2.171442 9.534818 12.942733 -0.185932 C 1.446395 10.458595 12.202870 0.254410 C 0.753710 10.095460 11.065824 -0.177124 C 0.756448 8.767875 10.657936 -0.199291 C 8.631410 0.398556 12.337570 0.262504 C 8.591415 1.660306 12.935652 -0.228617 C 9.584952 2.581639 12.649455 -0.056628 C 10.603488 2.259423 11.752663 -0.145137 C 10.635850 0.999872 11.152605 0.006012 C 9.650847 0.053988 11.451481 -0.281545 C 11.702911 0.660678 10.154376 0.602448 C 4.160372 9.115864 8.038531 0.095041 C 3.363254 7.981877 8.043635 -0.183911 C 3.935498 6.728678 8.239922 0.120757 C 5.320469 6.689348 8.442960 -0.174666 C 6.047239 7.872680 8.432915 0.112508 C -4.493252 11.345361 9.917415 0.603221 C -3.528753 10.981616 11.007695 0.002562 C -3.220131 9.651222 11.277919 -0.140849 C -2.366960 9.347083 12.342346 -0.051861 C -1.834358 10.356116 13.129139 -0.206710 C -2.159973 11.683090 12.854799 0.271962 C -2.992434 12.004207 11.789384 -0.275278 C 4.575054 1.731760 13.292986 0.258151 C 5.291734 2.101002 12.165820 -0.180836 C 5.285906 3.427610 11.757767 -0.185932 C 4.560859 4.351386 12.497630 0.254410 C 3.868174 3.988251 13.634676 -0.177124 C 3.870912 2.660666 14.042564 -0.199291 C 5.516946 6.505765 12.362930 0.262504 C 5.476951 7.767514 11.764848 -0.228617 C 6.470488 8.688848 12.051045 -0.056628 C 7.489024 8.366631 12.947837 -0.145137 C 7.521386 7.107081 13.547895 0.006012 C 6.536383 6.161196 13.249019 -0.281545 C 8.588447 6.767886 14.546124 0.602448 C -0.214764 9.205762 16.272031 0.095041 C 0.582354 10.339748 16.277135 -0.183911 C 0.010110 11.592947 0.006422 0.120757 C -1.374861 11.632278 0.209460 -0.174666 C -2.101631 10.448945 0.199415 0.112508 C 8.438860 6.976264 1.683915 0.603221 C 7.474361 7.340010 2.774195 0.002562 C 7.165739 8.670404 3.044419 -0.140849 C 6.312568 8.974543 4.108846 -0.051861 C 5.779966 7.965510 4.895639 -0.206710 C 6.105581 6.638536 4.621299 0.271962 C 6.938042 6.317419 3.555884 -0.275278 C 5.599482 4.375448 5.059486 0.258151 C 4.882802 4.006207 3.932320 -0.180836 C 4.888630 2.679599 3.524267 -0.185932 C 5.613677 1.755822 4.264130 0.254410 C 6.306362 2.118957 5.401176 -0.177124 C 6.303624 3.446542 5.809064 -0.199291 C -1.571338 11.815861 4.129430 0.262504 C -1.531343 10.554111 3.531348 -0.228617 C -2.524880 9.632778 3.817545 -0.056628 C -3.543416 9.954994 4.714337 -0.145137 C -3.575778 11.214545 5.314395 0.006012 C -2.590775 12.160429 5.015519 -0.281545 C -4.642839 11.553739 6.312624 0.602448 N 1.567400 3.148999 8.240581 -0.189769 N 8.607136 2.958210 0.007081 -0.189769 N 5.492672 9.065418 8.226419 -0.189769 N -1.547064 9.256207 -0.007081 -0.189769 O 12.270603 1.792954 7.016753 -0.549277 O 5.361123 11.876078 6.896709 -0.568918 O 2.476906 11.800715 2.746037 -0.243233 O 2.583571 6.543996 4.420895 -0.241056 O -1.576802 6.632306 1.503272 -0.569035 O -2.290588 4.510418 1.562718 -0.550872 O -2.096067 4.314254 15.250253 -0.549277 O -1.415515 6.445548 15.130209 -0.568918 O 1.468702 6.520911 10.979537 -0.243233 O 1.362037 11.777629 12.654395 -0.241056 O 5.522410 11.689319 9.736772 -0.569035 O -0.823876 1.596791 9.796218 -0.550872 O -5.210531 10.421463 9.450247 -0.549277 O 1.698949 0.338339 9.570291 -0.568918 O 4.583166 0.413702 13.720963 -0.243233 O 4.476501 5.670421 12.046105 -0.241056 O 8.636874 5.582111 14.963728 -0.569035 O -3.938340 7.703999 14.904282 -0.550872 O 9.156139 7.900163 1.216747 -0.549277 O 8.475587 5.768869 1.336791 -0.568918 O 5.591370 5.693506 5.487463 -0.243233 O 5.698035 0.436788 3.812605 -0.241056 O 1.537662 0.525098 6.730228 -0.569035 O -5.405052 10.617626 6.670782 -0.550872 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 0.518030 1.395131 8.282242 0.846234 99.903100 0.19199533E+04 0.61588711E+05 18.140496 14.823034 0.305793 1.951379 0.996393 47.186686 130.014362 0.444919 0.429156 -1.122165 0.001460 0.010559 0.006870 0.012681 -0.067373 0.007141 0.002621 0.097117 0.124333 -0.103985 0.040443 0.063542 21.758102 21.464893 2.793147 -0.574047 20.225219 -0.629294 23.584195 -0.000001 2 Zn 9.656506 4.712078 0.048742 0.846234 99.903091 0.19199532E+04 0.61588708E+05 18.140495 14.823033 0.305793 1.951379 0.996393 47.186686 130.014360 0.444919 0.429156 -1.122165 -0.001460 -0.010559 0.006870 0.012681 -0.067373 -0.007141 -0.002621 0.097117 0.124333 -0.103985 0.040443 0.063542 21.758099 21.464888 2.793142 0.574046 20.225216 0.629295 23.584193 -0.000001 3 Zn 6.542042 10.819286 8.184758 0.846234 99.903098 0.19199532E+04 0.61588708E+05 18.140496 14.823033 0.305793 1.951379 0.996393 47.186685 130.014358 0.444919 0.429156 -1.122165 -0.001460 -0.010559 -0.006870 0.012681 -0.067373 0.007141 0.002621 0.097117 0.124333 -0.103985 0.040443 0.063542 21.758102 21.464893 2.793147 -0.574047 20.225218 -0.629294 23.584195 -0.000001 4 Zn -2.596434 7.502339 16.418258 0.846234 99.903088 0.19199531E+04 0.61588704E+05 18.140495 14.823033 0.305793 1.951379 0.996393 47.186685 130.014358 0.444919 0.429156 -1.122165 0.001460 0.010559 -0.006870 0.012681 -0.067373 -0.007141 -0.002621 0.097117 0.124333 -0.103985 0.040443 0.063542 21.758099 21.464888 2.793142 0.574047 20.225216 0.629295 23.584194 -0.000001 5 H 3.300502 2.270660 8.567780 0.106994 1.151728 0.83618041E+01 0.82508327E+02 1.783484 1.668044 -0.916119 2.449073 0.998809 3.388630 9.327001 0.497464 1.247804 -0.717693 0.023622 -0.043187 0.005739 0.049559 -0.009795 0.004662 -0.001663 0.005604 -0.053496 -0.018551 -0.001149 0.019700 1.830912 1.578975 -0.255734 0.048749 2.396007 -0.155982 1.517754 -0.000000 6 H 4.614455 4.155345 8.551313 0.125022 1.002257 0.73764042E+01 0.70946579E+02 1.649696 1.585915 -0.974986 2.424369 0.997938 3.410595 9.444256 0.498050 1.278635 -0.709228 0.034497 -0.003208 0.004261 0.034907 -0.003104 0.004373 -0.003240 0.006501 -0.052261 -0.018382 0.004293 0.014090 1.663340 2.044594 0.047646 0.067526 1.482093 -0.018143 1.463333 -0.000000 7 H 1.309989 6.338061 7.884400 0.130006 1.027190 0.75480873E+01 0.72544557E+02 1.645602 1.581852 -0.795920 2.511411 0.999655 3.248948 8.804804 0.512640 1.243157 -0.718883 -0.019833 0.030782 -0.005148 0.036978 -0.006019 0.004502 -0.003641 0.004396 -0.047571 -0.016933 0.001529 0.015404 1.658882 1.500659 -0.131533 0.038222 2.025566 -0.075799 1.450420 -0.000000 8 H 0.094705 4.384976 7.889340 0.105949 1.144606 0.83049364E+01 0.81020611E+02 1.721069 1.621965 -0.762251 2.523519 0.999705 3.197395 8.478779 0.528529 1.187895 -0.733633 -0.051854 0.005349 -0.007629 0.052685 -0.006221 0.003624 -0.004543 0.010286 -0.056793 -0.019964 0.001689 0.018276 1.754821 2.308990 0.133252 0.180470 1.474818 0.023211 1.480654 0.000000 9 H 10.638545 3.242928 5.712402 0.118370 1.173333 0.88307916E+01 0.87590108E+02 1.740883 1.665270 -1.081661 2.365188 0.997454 3.363984 9.030703 0.524385 1.177608 -0.734332 0.015483 0.030172 0.019424 0.039081 0.000243 0.008495 0.007063 -0.032002 -0.008153 -0.019324 -0.000516 0.019841 1.755024 1.679559 0.245108 0.269898 1.863260 0.275052 1.722254 0.000000 10 H 9.214765 3.754712 3.942200 0.110818 1.015247 0.71630801E+01 0.68259704E+02 1.658843 1.557756 -0.751523 2.524333 0.999647 3.339542 9.147088 0.505954 1.270371 -0.711748 -0.005640 0.041181 -0.010627 0.042902 0.000010 0.013343 0.001798 -0.022400 -0.013027 -0.020272 0.006582 0.013690 1.712300 1.501803 -0.233186 0.072904 2.234139 -0.239394 1.400957 0.000000 11 H 8.324736 2.065458 2.633073 0.117412 0.963430 0.68754606E+01 0.66274185E+02 1.723462 1.616427 -1.305481 2.261986 0.993233 3.840874 11.358205 0.445884 1.425088 -0.676738 -0.019299 0.010792 -0.021717 0.030992 -0.001444 0.010234 0.001091 -0.016785 -0.011493 -0.015598 0.005162 0.010437 1.791740 1.744894 -0.117811 0.471854 1.534875 -0.183177 2.095451 0.000000 12 H 4.021069 11.536517 4.867645 0.130063 0.994192 0.73375307E+01 0.71264528E+02 1.695348 1.620101 -1.421710 2.203927 0.994887 3.758414 10.843605 0.470129 1.341422 -0.693060 0.011754 -0.031355 0.010336 0.035045 -0.005822 0.001913 -0.003831 -0.017184 -0.017474 -0.007877 -0.006306 0.014184 1.727574 1.505170 -0.143313 0.187331 2.209117 -0.094618 1.468436 -0.000000 13 H 1.287960 10.748687 4.780370 0.131598 1.068254 0.78979839E+01 0.77292600E+02 1.730334 1.647729 -1.101796 2.371749 0.996367 3.422196 9.567363 0.485510 1.289100 -0.707594 -0.021899 0.022599 0.022631 0.038761 -0.003580 -0.014944 0.001330 -0.009362 0.020678 -0.017639 0.000939 0.016700 1.767917 1.772395 -0.396486 -0.194954 2.007089 0.241490 1.524267 0.000000 14 H 1.300573 8.521999 5.465397 0.130740 1.003443 0.73760050E+01 0.70320966E+02 1.608768 1.555234 -0.794768 2.514775 0.999684 3.176870 8.510529 0.522446 1.229706 -0.722503 -0.022325 -0.006554 0.029322 0.037432 -0.002367 -0.014123 -0.001444 -0.012376 0.009096 -0.017786 0.005010 0.012775 1.608754 1.464704 0.068121 -0.237596 1.483250 -0.227928 1.878307 -0.000000 15 H 3.656774 7.586374 2.343254 0.135362 1.056935 0.77713839E+01 0.75079883E+02 1.671972 1.600776 -0.826900 2.506440 0.999488 3.195790 8.624177 0.512728 1.236500 -0.721355 0.021278 -0.023884 -0.021321 0.038442 -0.004476 -0.012861 0.002100 -0.016705 0.005337 -0.017992 0.004612 0.013380 1.695880 1.673504 -0.354911 -0.216109 1.855229 0.240745 1.558907 0.000001 16 H 3.652840 9.814284 1.661520 0.136126 1.004751 0.72739374E+01 0.68647691E+02 1.570016 1.512645 -0.811309 2.508332 0.999697 3.077375 8.025639 0.550192 1.179603 -0.734937 0.021772 0.006784 -0.028658 0.036624 -0.000950 -0.013215 -0.001877 -0.014090 0.012062 -0.017406 0.005014 0.012392 1.572900 1.462523 0.029187 -0.244383 1.418423 -0.200261 1.837755 -0.000000 17 H 2.272063 4.227410 5.287554 0.122692 0.964436 0.69612454E+01 0.67137540E+02 1.712186 1.618208 -1.260760 2.289628 0.993371 3.735834 10.958675 0.450209 1.410630 -0.680203 0.024548 -0.013572 0.021072 0.035083 0.003331 0.012830 -0.009777 -0.008223 -0.019128 -0.020234 0.006705 0.013529 1.765559 1.954874 -0.137668 0.418462 1.507939 -0.170269 1.833863 0.000000 18 H 0.601807 2.689615 4.823184 0.115525 1.056598 0.74678585E+01 0.72343346E+02 1.740058 1.617578 -0.948300 2.433689 0.998076 3.485788 9.817569 0.481214 1.313910 -0.701542 -0.001682 -0.037752 0.018331 0.042001 0.006916 0.013105 -0.005111 -0.010206 -0.027692 -0.020883 0.007513 0.013370 1.802899 1.480953 0.027375 0.047993 2.285407 -0.507755 1.642337 0.000000 19 H -1.087711 3.222163 3.321394 0.116587 1.187262 0.88055321E+01 0.88320329E+02 1.824895 1.713721 -1.244791 2.284603 0.995810 3.619644 10.158169 0.488253 1.250709 -0.714814 -0.024879 -0.028417 -0.007941 0.038594 0.006492 0.008634 -0.000319 -0.020330 -0.028168 -0.016890 -0.000056 0.016947 1.873596 2.150367 0.545444 0.192566 1.926722 -0.005868 1.543701 0.000000 20 H 0.499166 6.898703 2.832324 0.131472 1.047683 0.79247147E+01 0.78284568E+02 1.742338 1.674249 -1.424994 2.201121 0.995426 3.759714 10.858669 0.467440 1.326441 -0.696594 -0.008202 0.029550 -0.017552 0.035335 -0.002942 0.000698 -0.007495 -0.017842 -0.012113 -0.007717 -0.006747 0.014463 1.760373 1.567171 0.049137 0.169460 2.156783 -0.278577 1.557166 -0.000000 21 H 6.874034 3.836548 0.334280 0.106994 1.151728 0.83618043E+01 0.82508330E+02 1.783484 1.668044 -0.916119 2.449073 0.998809 3.388630 9.327001 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0.88320264E+02 1.824894 1.713721 -1.244791 2.284603 0.995810 3.619644 10.158168 0.488253 1.250708 -0.714814 0.024879 0.028417 -0.007941 0.038594 0.006492 -0.008634 0.000319 -0.020330 -0.028168 -0.016890 -0.000056 0.016947 1.873596 2.150367 0.545443 -0.192566 1.926721 0.005868 1.543701 0.000000 36 H 3.446442 11.422923 11.065824 0.131472 1.047683 0.79247105E+01 0.78284517E+02 1.742338 1.674249 -1.424994 2.201121 0.995426 3.759713 10.858666 0.467440 1.326441 -0.696594 0.008202 -0.029550 -0.017552 0.035335 -0.002942 -0.000698 0.007495 -0.017842 -0.012113 -0.007717 -0.006747 0.014463 1.760373 1.567171 0.049137 -0.169460 2.156782 0.278577 1.557166 -0.000000 37 H 3.759570 9.943757 7.899220 0.106994 1.151728 0.83618041E+01 0.82508325E+02 1.783483 1.668044 -0.916119 2.449073 0.998809 3.388630 9.327000 0.497464 1.247804 -0.717693 -0.023622 0.043187 -0.005738 0.049559 -0.009795 0.004662 -0.001663 0.005604 -0.053496 -0.018551 -0.001149 0.019700 1.830911 1.578974 -0.255734 0.048749 2.396006 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0.70320973E+02 1.608768 1.555234 -0.794769 2.514775 0.999684 3.176870 8.510531 0.522445 1.229707 -0.722503 0.022325 0.006554 -0.029322 0.037432 -0.002367 -0.014123 -0.001444 -0.012376 0.009096 -0.017786 0.005010 0.012775 1.608754 1.464704 0.068121 -0.237596 1.483250 -0.227929 1.878308 -0.000000 47 H 3.403298 4.628043 14.123746 0.135362 1.056935 0.77713785E+01 0.75079817E+02 1.671972 1.600775 -0.826900 2.506440 0.999488 3.195789 8.624173 0.512728 1.236500 -0.721355 -0.021278 0.023884 0.021321 0.038442 -0.004476 -0.012861 0.002100 -0.016705 0.005337 -0.017992 0.004612 0.013380 1.695879 1.673503 -0.354911 -0.216109 1.855228 0.240745 1.558906 0.000000 48 H 3.407232 2.400133 14.805480 0.136126 1.004751 0.72739370E+01 0.68647684E+02 1.570015 1.512645 -0.811309 2.508332 0.999697 3.077375 8.025638 0.550192 1.179602 -0.734938 -0.021772 -0.006784 0.028658 0.036624 -0.000950 -0.013215 -0.001877 -0.014090 0.012062 -0.017406 0.005014 0.012392 1.572900 1.462523 0.029187 -0.244383 1.418422 -0.200261 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180 O -1.415515 6.445548 15.130209 -0.568918 38.419777 0.57940762E+03 0.14192153E+05 9.052360 7.466452 0.265022 2.132975 0.997004 27.892555 74.015606 0.693053 0.360808 -1.137526 -0.010131 -0.021276 -0.005928 0.024299 -0.031669 0.055876 0.023880 -0.061398 0.023548 -0.086971 0.040177 0.046794 10.205317 7.427168 -1.825318 -2.478600 13.299671 4.298476 9.889112 -0.000001 181 O 1.468702 6.520911 10.979537 -0.243233 32.148075 0.39705023E+03 0.88632979E+04 8.155311 6.198851 -0.018103 2.105967 0.996583 23.556515 59.998777 0.756046 0.362918 -1.133986 -0.046403 0.039235 0.130887 0.144305 0.035584 -0.028763 -0.029403 -0.224119 -0.158777 -0.103529 -0.046101 0.149630 9.593194 5.815021 1.955827 -1.643194 15.680946 -1.067956 7.283616 -0.000000 182 O 1.362037 11.777629 12.654395 -0.241056 33.435276 0.40647350E+03 0.91250141E+04 8.398800 6.286814 0.062613 2.139386 0.995917 23.467240 59.897383 0.748246 0.364637 -1.132896 0.105410 -0.043186 -0.078860 0.138547 0.068344 -0.013752 0.032607 -0.148909 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0.40647371E+03 0.91250198E+04 8.398801 6.286816 0.062613 2.139386 0.995917 23.467240 59.897381 0.748246 0.364637 -1.132896 0.105410 -0.043186 0.078860 0.138547 0.068344 0.013752 -0.032607 -0.148909 -0.270718 -0.105151 -0.043766 0.148917 9.978985 9.111161 3.808009 0.907370 15.408035 -1.109000 5.417760 0.000000 189 O 8.636874 5.582111 14.963728 -0.569035 38.432815 0.58945606E+03 0.14484450E+05 9.020034 7.510765 0.320587 2.148808 0.997647 27.887453 73.852996 0.694556 0.358879 -1.140312 0.007178 0.026472 -0.008430 0.028694 -0.038550 -0.046443 -0.024732 -0.040764 0.017922 -0.079079 0.036931 0.042148 10.088355 7.608654 -1.876983 2.708003 12.655351 -4.030643 10.001059 -0.000000 190 O -3.938340 7.703999 14.904282 -0.550872 35.953084 0.54862344E+03 0.13262341E+05 8.673895 7.261953 0.234847 2.126985 0.997058 27.614282 72.910975 0.702905 0.360466 -1.137248 -0.006916 -0.021154 -0.003435 0.022519 0.032007 -0.018057 0.052568 0.054994 0.020443 -0.080671 0.035438 0.045234 9.830948 11.293839 3.222995 4.290708 8.552698 1.054730 9.646308 0.000000 191 O 9.156139 7.900163 1.216747 -0.549277 35.873656 0.54036950E+03 0.13014636E+05 8.664574 7.206960 0.248885 2.133987 0.996580 27.521551 72.554529 0.705538 0.360450 -1.137152 -0.008595 -0.025625 -0.004632 0.027422 0.034624 0.013771 -0.052064 0.069855 0.025486 -0.084278 0.035356 0.048923 9.820211 11.074771 2.947609 -4.520563 8.504370 -1.380096 9.881493 0.000001 192 O 8.475587 5.768869 1.336791 -0.568918 38.419773 0.57940755E+03 0.14192151E+05 9.052359 7.466452 0.265023 2.132975 0.997004 27.892554 74.015601 0.693053 0.360808 -1.137526 0.010131 0.021276 0.005928 0.024299 -0.031669 0.055876 0.023880 -0.061398 0.023548 -0.086971 0.040177 0.046794 10.205316 7.427167 -1.825318 -2.478600 13.299670 4.298475 9.889111 -0.000001 193 O 5.591370 5.693506 5.487463 -0.243233 32.148072 0.39705020E+03 0.88632969E+04 8.155311 6.198850 -0.018103 2.105967 0.996583 23.556514 59.998774 0.756046 0.362918 -1.133986 0.046403 -0.039235 -0.130887 0.144305 0.035584 -0.028763 -0.029403 -0.224119 -0.158777 -0.103529 -0.046101 0.149630 9.593194 5.815021 1.955827 -1.643194 15.680945 -1.067956 7.283615 -0.000000 194 O 5.698035 0.436788 3.812605 -0.241056 33.435276 0.40647349E+03 0.91250138E+04 8.398800 6.286814 0.062613 2.139386 0.995917 23.467240 59.897381 0.748246 0.364637 -1.132896 -0.105410 0.043186 0.078860 0.138547 0.068344 -0.013752 0.032607 -0.148909 -0.270718 -0.105151 -0.043766 0.148917 9.978985 9.111159 3.808009 -0.907370 15.408034 1.109001 5.417760 0.000000 195 O 1.537662 0.525098 6.730228 -0.569035 38.432825 0.58945651E+03 0.14484464E+05 9.020036 7.510768 0.320587 2.148808 0.997647 27.887453 73.852996 0.694556 0.358879 -1.140312 -0.007178 -0.026472 -0.008430 0.028694 -0.038550 0.046443 0.024732 -0.040764 0.017922 -0.079079 0.036931 0.042148 10.088356 7.608657 -1.876984 -2.708004 12.655352 4.030641 10.001060 -0.000000 196 O -5.405052 10.617626 6.670782 -0.550872 35.953086 0.54862337E+03 0.13262338E+05 8.673895 7.261953 0.234847 2.126985 0.997058 27.614282 72.910972 0.702905 0.360466 -1.137248 0.006916 0.021154 -0.003435 0.022519 0.032007 0.018057 -0.052568 0.054994 0.020443 -0.080671 0.035438 0.045234 9.830949 11.293840 3.222997 -4.290709 8.552698 -1.054731 9.646310 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000027 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= 54204 The rms potential error without charges in kcal/mol is= 4.56276 The rms potential error with partial charges in kcal/mol is= 0.75168 The RRMSE value at monopole order= 0.16474 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.74809 The RRMSE value at monopole order with cloud penetration is= 0.16396 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.44009 The RRMSE value at dipole order= 0.09645 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42050 The RRMSE value at dipole order with cloud penetration= 0.09216 ****************************************************** 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.