54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.320200 0.000000 0.000000 }, { -2.106742 15.138410 0.000000 }, { 2.106742 7.569204 13.110248 }] Zn 4.252232 7.941988 5.551272 0.993191 Zn 0.038763 8.405753 3.456648 0.993998 Zn 2.145498 6.359873 4.102328 0.994882 Zn 2.067968 14.765626 7.558976 0.993191 Zn 6.281437 14.301861 9.653600 0.993998 Zn 4.174702 16.347741 9.007920 0.994882 H 2.221741 11.329283 7.426169 0.145886 H 6.435210 15.905018 12.695964 0.146574 H 4.328469 18.180927 6.098363 0.145813 H 4.098459 11.378331 5.684079 0.145886 H -0.115010 6.802596 0.414284 0.146574 H 1.991731 4.526687 7.011885 0.145812 C 1.776925 9.299903 5.784373 0.644847 C 0.904484 10.363755 6.100198 -0.134079 C 5.883727 10.335143 5.652615 0.292323 C 1.317067 11.350174 7.078485 -0.190214 C 3.883655 7.928666 2.164109 0.645152 C 3.011214 7.670254 1.084873 -0.133819 C 1.670257 7.296941 1.333443 0.292713 C 5.530537 15.593470 12.851714 -0.190949 C 5.990393 5.479044 5.161767 0.646108 C 5.117954 4.673605 5.925177 -0.134773 C 3.776997 5.075530 6.124190 0.293732 C 3.423795 18.471585 6.290297 -0.189849 C 4.543275 13.407711 7.325875 0.644846 C 5.415716 12.343859 7.010050 -0.134079 C 0.436473 12.372471 7.457633 0.292323 C 5.003133 11.357440 6.031763 -0.190214 C 2.436545 14.778948 10.946139 0.645152 C 3.308986 15.037360 12.025375 -0.133819 C 4.649943 15.410673 11.776805 0.292713 C 0.789663 7.114144 0.258534 -0.190949 C 0.329807 17.228570 7.948481 0.646108 C 1.202246 18.034009 7.185071 -0.134773 C 2.543203 17.632084 6.986058 0.293732 C 2.896405 4.236029 6.819951 -0.189849 O 2.786957 9.087133 6.518153 -0.544041 O 1.703673 8.747200 4.648501 -0.609426 O 5.465898 9.355083 4.763215 -0.598967 O 4.893686 8.670524 1.981483 -0.544038 O 3.810405 7.221324 3.210700 -0.610126 O 1.252430 7.016729 2.626900 -0.599559 O 0.680224 4.949957 4.610612 -0.545841 O 5.917141 6.739090 5.251048 -0.609543 O 3.359167 6.335803 5.720132 -0.599994 O 3.533243 13.620481 6.592095 -0.544041 O 4.616527 13.960414 8.461747 -0.609426 O 0.854302 13.352531 8.347033 -0.598967 O 1.426514 14.037090 11.128765 -0.544038 O 2.509795 15.486290 9.899548 -0.610126 O 5.067770 15.690885 10.483348 -0.599559 O 5.639976 17.757657 8.499636 -0.545841 O 0.403059 15.968524 7.859200 -0.609543 O 2.961033 16.371811 7.390116 -0.599994 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 4.252232 7.941988 5.551272 0.993191 84.112122 0.15393976E+04 0.46830410E+05 16.049443 13.087734 0.221202 1.953838 0.998553 43.950755 118.776406 0.482525 0.417263 -1.127604 0.014316 -0.000612 0.032038 0.035097 0.011881 0.075980 -0.001766 0.030666 0.285531 -0.077092 -0.053590 0.130681 20.120287 22.516945 1.067935 -1.785854 27.257209 0.911584 10.586706 0.000006 2 Zn 0.038763 8.405753 3.456648 0.993998 83.945702 0.15358289E+04 0.46691531E+05 16.024920 13.069568 0.226431 1.955777 0.998568 43.914906 118.614340 0.483059 0.417072 -1.127810 0.014011 0.028293 -0.015517 0.035179 0.059455 -0.048346 -0.067087 -0.089474 -0.074093 -0.077108 -0.052948 0.130056 20.087385 22.480980 -2.077793 -0.031775 13.944166 6.751163 23.837008 0.000006 3 Zn 2.145498 6.359873 4.102328 0.994882 83.992335 0.15366350E+04 0.46724902E+05 16.035292 13.076595 0.219641 1.953800 0.998608 43.912541 118.641899 0.482701 0.417301 -1.127589 0.014729 -0.027417 -0.015743 0.034878 -0.071040 -0.026603 0.068604 -0.086324 -0.063279 -0.076980 -0.052136 0.129116 20.101865 22.498687 1.014480 1.816202 15.526951 -7.665290 22.279958 0.000006 4 Zn 2.067968 14.765626 7.558976 0.993191 84.112125 0.15393977E+04 0.46830413E+05 16.049444 13.087735 0.221202 1.953838 0.998553 43.950755 118.776408 0.482525 0.417263 -1.127604 -0.014316 0.000612 -0.032038 0.035097 0.011881 0.075980 -0.001766 0.030666 0.285531 -0.077092 -0.053590 0.130682 20.120287 22.516945 1.067935 -1.785854 27.257210 0.911585 10.586706 0.000006 5 Zn 6.281437 14.301861 9.653600 0.993998 83.945711 0.15358291E+04 0.46691539E+05 16.024922 13.069569 0.226431 1.955777 0.998568 43.914907 118.614348 0.483059 0.417072 -1.127810 -0.014011 -0.028293 0.015517 0.035179 0.059455 -0.048346 -0.067087 -0.089474 -0.074093 -0.077108 -0.052948 0.130056 20.087387 22.480982 -2.077794 -0.031775 13.944168 6.751164 23.837011 0.000006 6 Zn 4.174702 16.347741 9.007920 0.994882 83.992332 0.15366349E+04 0.46724899E+05 16.035292 13.076594 0.219641 1.953800 0.998608 43.912540 118.641895 0.482701 0.417301 -1.127589 -0.014729 0.027417 0.015743 0.034878 -0.071040 -0.026603 0.068604 -0.086324 -0.063279 -0.076980 -0.052136 0.129116 20.101865 22.498687 1.014480 1.816202 15.526950 -7.665289 22.279957 0.000006 7 H 2.221741 11.329283 7.426169 0.145886 1.287838 0.98514081E+01 0.10192553E+03 1.968403 1.844708 -1.341485 2.263178 0.992870 3.609315 10.388210 0.457018 1.295354 -0.706466 0.038426 -0.000071 0.020782 0.043685 0.001120 0.011321 0.007367 0.018579 0.013399 -0.014967 -0.003330 0.018298 2.044299 2.680273 0.007088 0.245292 1.812635 0.198154 1.639990 -0.000013 8 H 6.435210 15.905018 12.695964 0.146574 1.285343 0.98292261E+01 0.10165031E+03 1.966867 1.843415 -1.333413 2.266744 0.993023 3.606186 10.380732 0.456834 1.296457 -0.706235 0.037815 0.017980 -0.010067 0.043065 0.009276 -0.006750 -0.010515 0.013645 -0.004198 -0.015074 -0.003406 0.018481 2.042621 2.677670 0.208584 -0.128590 1.510590 -0.024286 1.939602 -0.000013 9 H 4.328469 18.180927 6.098363 0.145813 1.290891 0.98814808E+01 0.10234499E+03 1.974327 1.849724 -1.344497 2.262120 0.992816 3.613216 10.415043 0.455448 1.298443 -0.705836 0.038193 -0.017861 -0.010821 0.043530 -0.010483 -0.004588 0.003130 0.000107 -0.042345 -0.015117 -0.003341 0.018457 2.050798 2.690320 -0.217133 -0.117160 1.860120 -0.174694 1.601953 -0.000013 10 H 4.098459 11.378331 5.684079 0.145886 1.287838 0.98514081E+01 0.10192553E+03 1.968403 1.844708 -1.341485 2.263178 0.992870 3.609315 10.388210 0.457018 1.295354 -0.706466 -0.038426 0.000071 -0.020782 0.043685 0.001120 0.011321 0.007367 0.018579 0.013399 -0.014967 -0.003330 0.018298 2.044299 2.680273 0.007088 0.245292 1.812635 0.198154 1.639990 -0.000013 11 H -0.115010 6.802596 0.414284 0.146574 1.285344 0.98292322E+01 0.10165039E+03 1.966867 1.843415 -1.333413 2.266744 0.993023 3.606187 10.380734 0.456834 1.296457 -0.706235 -0.037815 -0.017980 0.010067 0.043065 0.009276 -0.006750 -0.010515 0.013645 -0.004198 -0.015074 -0.003406 0.018481 2.042621 2.677671 0.208584 -0.128590 1.510590 -0.024286 1.939603 -0.000013 12 H 1.991731 4.526687 7.011885 0.145812 1.290892 0.98814880E+01 0.10234509E+03 1.974328 1.849725 -1.344498 2.262119 0.992815 3.613217 10.415048 0.455448 1.298444 -0.705835 -0.038193 0.017861 0.010821 0.043530 -0.010483 -0.004588 0.003130 0.000107 -0.042345 -0.015117 -0.003341 0.018457 2.050799 2.690322 -0.217133 -0.117160 1.860121 -0.174694 1.601954 -0.000013 13 C 1.776925 9.299903 5.784373 0.644847 23.742929 0.23672418E+03 0.48534773E+04 7.766620 5.539581 -0.168489 2.013510 0.999647 21.831318 61.573574 0.614544 0.486119 -1.008470 0.028146 -0.046553 -0.013146 0.055967 0.078213 -0.029404 -0.049767 -0.029416 -0.030724 -0.076287 -0.035265 0.111552 9.882403 10.548051 -3.933728 0.204685 10.900480 3.999039 8.198678 -0.000043 14 C 0.904484 10.363755 6.100198 -0.134079 47.334167 0.48322692E+03 0.11575908E+05 11.215316 7.248879 -0.005188 1.986589 0.999277 28.674351 81.155967 0.627018 0.407776 -1.078020 0.020682 0.052326 0.022525 0.060606 0.009584 -0.004609 0.006901 -0.025588 0.121488 -0.036795 -0.004818 0.041613 15.738067 16.009328 -3.880098 0.181312 20.037518 8.735604 11.167355 0.000028 15 C 5.883727 10.335143 5.652615 0.292323 36.710962 0.35961575E+03 0.80612513E+04 9.763262 6.447120 0.044741 2.028450 0.999491 25.263062 70.871117 0.630403 0.433435 -1.053812 -0.032770 -0.066664 -0.083608 0.111841 0.011335 0.018387 0.023967 -0.031146 0.080923 -0.035145 -0.012474 0.047619 13.400836 12.938204 -1.359176 0.894149 17.405152 7.641935 9.859153 -0.000005 16 C 1.317067 11.350174 7.078485 -0.190214 45.909953 0.50232243E+03 0.12251057E+05 11.143518 7.483231 -0.118742 1.920429 0.999019 31.042394 91.068214 0.600742 0.418049 -1.062542 0.009014 -0.043312 -0.015132 0.046756 0.024834 0.020819 -0.007318 0.004243 0.136404 -0.051644 0.000164 0.051480 15.266506 13.277753 -2.924043 -0.113533 21.129594 9.376030 11.392171 -0.000010 17 C 3.883655 7.928666 2.164109 0.645152 23.761897 0.23693353E+03 0.48590808E+04 7.771491 5.542563 -0.171191 2.012445 0.999611 21.844095 61.627768 0.614260 0.486212 -1.008372 0.027790 0.011632 0.047499 0.056247 -0.064744 -0.052680 0.038263 -0.050352 -0.090772 -0.075892 -0.035755 0.111647 9.889142 10.555144 2.145630 3.306790 5.413838 -0.830149 13.698444 -0.000043 18 C 3.011214 7.670254 1.084873 -0.133819 47.284021 0.48265419E+03 0.11558458E+05 11.207174 7.244186 -0.004840 1.986927 0.999270 28.656768 81.086165 0.627289 0.407732 -1.078077 0.020952 -0.006197 -0.056348 0.060436 -0.008951 -0.006213 -0.024163 -0.054240 0.030888 -0.036331 -0.004803 0.041135 15.725849 15.996422 2.095356 3.267786 5.815893 -0.526666 25.365232 0.000029 19 C 1.670257 7.296941 1.333443 0.292713 36.697504 0.35946120E+03 0.80570422E+04 9.761871 6.446369 0.042873 2.027957 0.999490 25.256789 70.853719 0.630337 0.433520 -1.053744 -0.032366 -0.039692 0.099806 0.112179 0.010830 -0.019798 -0.022942 -0.030146 0.087759 -0.036216 -0.012238 0.048454 13.398635 12.935884 1.453735 0.730737 5.126938 -0.553696 22.133083 -0.000005 20 C 5.530537 15.593470 12.851714 -0.190949 45.939570 0.50273121E+03 0.12263009E+05 11.146256 7.484865 -0.118095 1.920477 0.999034 31.053918 91.096996 0.600871 0.417891 -1.062687 0.008859 0.008015 0.044367 0.045947 0.005563 -0.031902 -0.026719 -0.055527 -0.036796 -0.051479 0.000075 0.051404 15.271173 13.278352 1.363280 2.590891 5.707904 -0.472202 26.827261 -0.000012 21 C 5.990393 5.479044 5.161767 0.646108 23.728654 0.23657668E+03 0.48497001E+04 7.762907 5.537465 -0.172043 2.012652 0.999624 21.826321 61.554809 0.614726 0.486050 -1.008505 0.030015 0.034015 -0.034536 0.057015 -0.014725 0.082350 0.012219 0.036017 0.167156 -0.077262 -0.034330 0.111592 9.876893 10.543109 1.786850 -3.506545 12.329514 -3.166425 6.758058 -0.000043 22 C 5.117954 4.673605 5.925177 -0.134773 47.369145 0.48364770E+03 0.11587977E+05 11.218312 7.250395 -0.003761 1.986760 0.999236 28.688353 81.190385 0.627194 0.407592 -1.078191 0.020793 -0.045843 0.032577 0.059960 -0.001171 0.011522 0.017309 -0.067717 -0.004793 -0.037470 -0.004265 0.041736 15.742918 16.015795 1.779878 -3.450697 20.956405 -8.210326 10.256555 0.000028 23 C 3.776997 5.075530 6.124190 0.293732 36.709000 0.35954528E+03 0.80597958E+04 9.765929 6.448396 0.041481 2.027278 0.999471 25.260011 70.878014 0.630020 0.433692 -1.053588 -0.031653 0.106304 -0.015457 0.111989 -0.022445 0.001361 -0.001502 -0.071305 -0.040230 -0.035461 -0.013427 0.048888 13.405128 12.944756 -0.092746 -1.626361 18.367705 -7.090274 8.902924 -0.000005 24 C 3.423795 18.471585 6.290297 -0.189849 45.846700 0.50153363E+03 0.12226479E+05 11.129645 7.474060 -0.115381 1.921802 0.999010 31.023574 90.980113 0.601534 0.417681 -1.062823 0.009896 0.034825 -0.029002 0.046388 -0.030622 0.011170 0.034156 -0.042017 -0.002888 -0.051827 0.000289 0.051538 15.245889 13.268701 1.555995 -2.473323 21.909809 -8.887250 10.559158 -0.000011 25 C 4.543275 13.407711 7.325875 0.644846 23.742929 0.23672418E+03 0.48534774E+04 7.766620 5.539581 -0.168488 2.013510 0.999647 21.831318 61.573572 0.614544 0.486119 -1.008470 -0.028146 0.046553 0.013146 0.055967 0.078213 -0.029404 -0.049767 -0.029416 -0.030724 -0.076287 -0.035265 0.111552 9.882403 10.548051 -3.933728 0.204685 10.900480 3.999039 8.198678 -0.000043 26 C 5.415716 12.343859 7.010050 -0.134079 47.334166 0.48322692E+03 0.11575908E+05 11.215315 7.248879 -0.005188 1.986589 0.999277 28.674351 81.155965 0.627018 0.407776 -1.078020 -0.020682 -0.052326 -0.022525 0.060606 0.009584 -0.004609 0.006901 -0.025588 0.121489 -0.036795 -0.004818 0.041613 15.738066 16.009327 -3.880098 0.181312 20.037517 8.735604 11.167354 0.000030 27 C 0.436473 12.372471 7.457633 0.292323 36.710964 0.35961577E+03 0.80612520E+04 9.763262 6.447120 0.044742 2.028450 0.999491 25.263063 70.871118 0.630403 0.433435 -1.053812 0.032770 0.066664 0.083608 0.111841 0.011335 0.018387 0.023967 -0.031146 0.080923 -0.035145 -0.012474 0.047619 13.400836 12.938204 -1.359176 0.894149 17.405152 7.641935 9.859153 -0.000007 28 C 5.003133 11.357440 6.031763 -0.190214 45.909947 0.50232236E+03 0.12251055E+05 11.143517 7.483230 -0.118742 1.920429 0.999019 31.042392 91.068205 0.600742 0.418049 -1.062542 -0.009014 0.043312 0.015132 0.046756 0.024834 0.020819 -0.007318 0.004243 0.136403 -0.051644 0.000164 0.051480 15.266504 13.277752 -2.924042 -0.113533 21.129591 9.376029 11.392170 -0.000013 29 C 2.436545 14.778948 10.946139 0.645152 23.761895 0.23693351E+03 0.48590803E+04 7.771491 5.542563 -0.171191 2.012444 0.999611 21.844094 61.627766 0.614260 0.486212 -1.008372 -0.027790 -0.011632 -0.047499 0.056247 -0.064744 -0.052680 0.038264 -0.050352 -0.090772 -0.075892 -0.035755 0.111647 9.889142 10.555144 2.145630 3.306790 5.413838 -0.830149 13.698443 -0.000043 30 C 3.308986 15.037360 12.025375 -0.133819 47.284019 0.48265417E+03 0.11558457E+05 11.207174 7.244186 -0.004840 1.986927 0.999270 28.656767 81.086163 0.627289 0.407732 -1.078077 -0.020952 0.006197 0.056348 0.060436 -0.008951 -0.006213 -0.024162 -0.054240 0.030888 -0.036331 -0.004803 0.041135 15.725849 15.996422 2.095356 3.267786 5.815893 -0.526666 25.365232 0.000029 31 C 4.649943 15.410673 11.776805 0.292713 36.697502 0.35946118E+03 0.80570416E+04 9.761871 6.446369 0.042873 2.027957 0.999490 25.256788 70.853718 0.630337 0.433521 -1.053744 0.032366 0.039692 -0.099806 0.112179 0.010830 -0.019798 -0.022942 -0.030146 0.087759 -0.036216 -0.012238 0.048454 13.398635 12.935884 1.453735 0.730737 5.126938 -0.553696 22.133084 -0.000006 32 C 0.789663 7.114144 0.258534 -0.190949 45.939568 0.50273118E+03 0.12263009E+05 11.146256 7.484865 -0.118095 1.920477 0.999034 31.053918 91.096995 0.600871 0.417891 -1.062687 -0.008859 -0.008015 -0.044367 0.045947 0.005563 -0.031902 -0.026719 -0.055527 -0.036796 -0.051479 0.000075 0.051404 15.271172 13.278352 1.363280 2.590891 5.707904 -0.472202 26.827260 -0.000012 33 C 0.329807 17.228570 7.948481 0.646108 23.728656 0.23657670E+03 0.48497005E+04 7.762907 5.537465 -0.172043 2.012652 0.999624 21.826322 61.554813 0.614726 0.486050 -1.008505 -0.030015 -0.034015 0.034536 0.057015 -0.014725 0.082350 0.012219 0.036017 0.167157 -0.077262 -0.034330 0.111592 9.876894 10.543109 1.786850 -3.506545 12.329515 -3.166425 6.758058 -0.000043 34 C 1.202246 18.034009 7.185071 -0.134773 47.369152 0.48364778E+03 0.11587980E+05 11.218313 7.250396 -0.003762 1.986760 0.999236 28.688356 81.190395 0.627194 0.407592 -1.078191 -0.020793 0.045843 -0.032577 0.059960 -0.001171 0.011522 0.017309 -0.067717 -0.004793 -0.037470 -0.004265 0.041735 15.742920 16.015796 1.779877 -3.450697 20.956407 -8.210327 10.256556 0.000030 35 C 2.543203 17.632084 6.986058 0.293732 36.708999 0.35954528E+03 0.80597958E+04 9.765928 6.448396 0.041481 2.027278 0.999471 25.260011 70.878011 0.630020 0.433692 -1.053588 0.031653 -0.106304 0.015457 0.111989 -0.022445 0.001361 -0.001502 -0.071305 -0.040230 -0.035461 -0.013427 0.048888 13.405127 12.944755 -0.092747 -1.626361 18.367703 -7.090273 8.902923 -0.000007 36 C 2.896405 4.236029 6.819951 -0.189849 45.846704 0.50153367E+03 0.12226480E+05 11.129645 7.474060 -0.115380 1.921802 0.999010 31.023577 90.980123 0.601534 0.417681 -1.062823 -0.009896 -0.034825 0.029002 0.046388 -0.030622 0.011169 0.034156 -0.042017 -0.002888 -0.051827 0.000289 0.051538 15.245889 13.268702 1.555995 -2.473323 21.909809 -8.887250 10.559158 -0.000012 37 O 2.786957 9.087133 6.518153 -0.544041 29.457149 0.43303510E+03 0.98504859E+04 7.483336 6.330464 0.505042 2.221443 0.997705 26.710162 68.040411 0.775876 0.347040 -1.150005 -0.025416 0.006957 -0.009241 0.027925 0.005986 0.027176 -0.047873 0.040977 -0.097312 -0.074118 0.024608 0.049509 8.526248 11.836518 -2.883281 1.582580 7.796010 0.624325 5.946216 0.000021 38 O 1.703673 8.747200 4.648501 -0.609426 41.276275 0.60578633E+03 0.15034250E+05 9.573071 7.649062 0.161774 2.082443 0.997522 28.874773 77.629402 0.681421 0.362183 -1.134185 0.008007 0.041627 0.023253 0.048349 0.045110 -0.028094 -0.003586 -0.035805 0.157125 -0.078265 0.014214 0.064050 11.746695 9.989171 -0.362913 1.311725 11.366901 6.524923 13.884014 0.000011 39 O 5.465898 9.355083 4.763215 -0.598967 48.896883 0.62726146E+03 0.15658190E+05 10.610179 7.641519 -0.070371 2.007135 0.997717 28.756687 76.810994 0.702864 0.349094 -1.147974 0.045389 0.091790 0.048782 0.113425 0.033267 0.009458 0.034792 -0.084958 0.013280 -0.056287 -0.014863 0.071150 14.436489 10.286067 3.073114 1.097163 19.466714 9.246774 13.556687 0.000007 40 O 4.893686 8.670524 1.981483 -0.544038 29.462566 0.43313086E+03 0.98533778E+04 7.484829 6.331648 0.501045 2.220297 0.997715 26.711308 68.049603 0.775701 0.347093 -1.149941 -0.025615 -0.011751 -0.001716 0.028234 0.020302 -0.018703 0.036088 0.020537 -0.158658 -0.074086 0.024759 0.049327 8.527874 11.838997 2.812959 1.705138 5.869211 0.488441 7.875412 0.000021 41 O 3.810405 7.221324 3.210700 -0.610126 41.311438 0.60636640E+03 0.15052993E+05 9.580389 7.654229 0.163736 2.083332 0.997555 28.882403 77.673690 0.680956 0.362326 -1.134017 0.008312 -0.001170 -0.046892 0.047638 -0.047280 -0.024148 -0.023326 -0.084460 0.011082 -0.077638 0.013612 0.064027 11.756345 9.997771 1.319072 -0.342329 7.609369 -4.356178 17.661897 0.000011 42 O 1.252430 7.016729 2.626900 -0.599559 48.939810 0.62789372E+03 0.15678380E+05 10.617040 7.646040 -0.069968 2.007105 0.997695 28.769577 76.863564 0.702543 0.349155 -1.147890 0.045758 -0.003966 -0.103050 0.112822 -0.008359 -0.033316 -0.002337 -0.027694 0.183627 -0.055999 -0.014838 0.070837 14.446360 10.293442 -0.586896 -3.211033 7.030242 -2.065982 26.015397 0.000006 43 O 0.680224 4.949957 4.610612 -0.545841 29.503409 0.43385091E+03 0.98738864E+04 7.491757 6.336981 0.498929 2.219328 0.997724 26.729299 68.110325 0.775359 0.347101 -1.149931 -0.024630 0.003704 0.009913 0.026807 -0.026522 -0.007554 0.011924 0.101879 0.090658 -0.073471 0.025167 0.048304 8.536733 11.851775 0.071851 -3.292852 6.957911 -1.115457 6.800513 0.000021 44 O 5.917141 6.739090 5.251048 -0.609543 41.305389 0.60626784E+03 0.15049868E+05 9.579530 7.653747 0.163550 2.083168 0.997513 28.878804 77.661132 0.680962 0.362339 -1.134012 0.008448 -0.040542 0.024570 0.048153 0.002685 0.053095 0.027685 -0.077508 0.031682 -0.077824 0.013698 0.064126 11.755053 9.998011 -0.956962 -0.971101 18.917744 -2.173725 6.349405 0.000011 45 O 3.359167 6.335803 5.720132 -0.599994 48.942222 0.62793287E+03 0.15679837E+05 10.617598 7.646549 -0.076412 2.005286 0.997663 28.769227 76.867582 0.702472 0.349180 -1.147852 0.046408 -0.086556 0.055575 0.112845 -0.023899 0.023331 -0.032427 -0.087732 0.002325 -0.055312 -0.014736 0.070048 14.446775 10.294478 -2.487698 2.114364 23.057778 -7.187698 9.988071 0.000006 46 O 3.533243 13.620481 6.592095 -0.544041 29.457146 0.43303504E+03 0.98504843E+04 7.483336 6.330464 0.505042 2.221443 0.997705 26.710160 68.040405 0.775876 0.347040 -1.150005 0.025416 -0.006957 0.009241 0.027925 0.005986 0.027176 -0.047873 0.040977 -0.097312 -0.074117 0.024608 0.049509 8.526247 11.836517 -2.883281 1.582580 7.796009 0.624325 5.946216 0.000021 47 O 4.616527 13.960414 8.461747 -0.609426 41.276270 0.60578625E+03 0.15034248E+05 9.573070 7.649062 0.161774 2.082443 0.997522 28.874772 77.629396 0.681421 0.362183 -1.134185 -0.008007 -0.041627 -0.023253 0.048349 0.045110 -0.028094 -0.003586 -0.035805 0.157125 -0.078265 0.014214 0.064050 11.746694 9.989170 -0.362913 1.311725 11.366899 6.524923 13.884012 0.000011 48 O 0.854302 13.352531 8.347033 -0.598967 48.896877 0.62726137E+03 0.15658187E+05 10.610178 7.641518 -0.070370 2.007136 0.997717 28.756685 76.810986 0.702864 0.349094 -1.147974 -0.045389 -0.091790 -0.048782 0.113425 0.033267 0.009458 0.034792 -0.084958 0.013280 -0.056287 -0.014863 0.071150 14.436488 10.286066 3.073114 1.097163 19.466712 9.246773 13.556686 0.000006 49 O 1.426514 14.037090 11.128765 -0.544038 29.462566 0.43313087E+03 0.98533781E+04 7.484830 6.331648 0.501045 2.220297 0.997715 26.711307 68.049602 0.775701 0.347093 -1.149941 0.025615 0.011751 0.001716 0.028234 0.020302 -0.018703 0.036088 0.020537 -0.158658 -0.074086 0.024759 0.049327 8.527874 11.838998 2.812960 1.705138 5.869212 0.488441 7.875413 0.000021 50 O 2.509795 15.486290 9.899548 -0.610126 41.311438 0.60636640E+03 0.15052993E+05 9.580389 7.654229 0.163737 2.083332 0.997555 28.882403 77.673690 0.680956 0.362326 -1.134017 -0.008312 0.001170 0.046892 0.047638 -0.047280 -0.024148 -0.023326 -0.084460 0.011083 -0.077638 0.013612 0.064027 11.756345 9.997771 1.319072 -0.342329 7.609369 -4.356178 17.661896 0.000011 51 O 5.067770 15.690885 10.483348 -0.599559 48.939810 0.62789373E+03 0.15678380E+05 10.617040 7.646040 -0.069969 2.007105 0.997695 28.769577 76.863564 0.702543 0.349155 -1.147890 -0.045758 0.003966 0.103050 0.112822 -0.008359 -0.033316 -0.002337 -0.027694 0.183627 -0.055999 -0.014838 0.070837 14.446360 10.293442 -0.586896 -3.211033 7.030242 -2.065983 26.015397 0.000006 52 O 5.639976 17.757657 8.499636 -0.545841 29.503412 0.43385096E+03 0.98738880E+04 7.491758 6.336981 0.498929 2.219328 0.997724 26.729301 68.110331 0.775359 0.347101 -1.149931 0.024630 -0.003704 -0.009913 0.026807 -0.026522 -0.007554 0.011924 0.101879 0.090658 -0.073472 0.025168 0.048304 8.536734 11.851775 0.071851 -3.292853 6.957912 -1.115457 6.800514 0.000021 53 O 0.403059 15.968524 7.859200 -0.609543 41.305386 0.60626779E+03 0.15049866E+05 9.579530 7.653747 0.163550 2.083168 0.997513 28.878803 77.661128 0.680962 0.362339 -1.134012 -0.008448 0.040542 -0.024570 0.048153 0.002685 0.053095 0.027685 -0.077508 0.031682 -0.077824 0.013698 0.064126 11.755053 9.998010 -0.956962 -0.971101 18.917744 -2.173725 6.349404 0.000011 54 O 2.961033 16.371811 7.390116 -0.599994 48.942214 0.62793276E+03 0.15679834E+05 10.617596 7.646548 -0.076412 2.005286 0.997663 28.769225 76.867573 0.702472 0.349180 -1.147852 -0.046408 0.086556 -0.055575 0.112845 -0.023899 0.023331 -0.032427 -0.087732 0.002324 -0.055312 -0.014736 0.070048 14.446773 10.294476 -2.487698 2.114364 23.057774 -7.187697 9.988069 0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000001 The total net atomic charge of the unit cell is 0.000000 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= 151928 The rms potential error without charges in kcal/mol is= 2.26719 The rms potential error with partial charges in kcal/mol is= 0.33630 The RRMSE value at monopole order= 0.14833 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.32984 The RRMSE value at monopole order with cloud penetration is= 0.14549 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.29785 The RRMSE value at dipole order= 0.13137 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27914 The RRMSE value at dipole order with cloud penetration= 0.12312 ****************************************************** 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.