54 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.819600 0.000000 0.000000 }, { -2.273206 14.978182 0.000000 }, { 2.273206 7.489090 12.971487 }] Zn 4.350428 7.994529 5.309619 0.992009 Zn -0.195973 8.090090 3.393211 0.991671 Zn 2.077228 6.382652 4.268657 0.991980 Zn 2.469172 14.472743 7.661868 0.992009 Zn 7.015573 14.377182 9.578276 0.991671 Zn 4.742372 16.084620 8.702830 0.991980 H 2.269768 11.214089 7.228621 0.143237 H 6.816170 15.631305 12.616976 0.145297 H 4.542964 18.089150 6.097377 0.144200 H 4.549832 11.253183 5.742866 0.143237 H 0.003430 6.835967 0.354511 0.145297 H 2.276636 4.378122 6.874110 0.144200 C 1.735179 9.191810 5.596937 0.646950 C 0.876660 10.244851 5.978429 -0.138859 C 6.335135 10.223058 5.599532 0.304853 C 1.342984 11.223975 6.940654 -0.200443 C 4.008377 7.740275 2.212676 0.648908 C 3.149857 7.544136 1.109970 -0.139474 C 1.788734 7.226898 1.318292 0.306161 C 5.889387 15.376975 12.752399 -0.203479 C 6.281580 5.535187 5.161874 0.650340 C 5.423062 4.678285 5.883088 -0.139877 C 4.061938 5.017316 6.053663 0.306312 C 3.616181 18.333594 6.249922 -0.202820 C 5.084421 13.275462 7.374550 0.646950 C 5.942940 12.222421 6.993058 -0.138859 C 0.484465 12.244214 7.371955 0.304853 C 5.476616 11.243297 6.030833 -0.200443 C 2.811223 14.726997 10.758811 0.648908 C 3.669743 14.923136 11.861517 -0.139473 C 5.030866 15.240374 11.653195 0.306161 C 0.930213 7.090297 0.219088 -0.203479 C 0.538020 16.932085 7.809613 0.650340 C 1.396538 17.788987 7.088399 -0.139877 C 2.757662 17.449956 6.917824 0.306312 C 3.203419 4.133678 6.721565 -0.202820 O 2.869893 9.086214 6.150041 -0.555219 O 1.279630 8.224819 4.920604 -0.582310 O 5.872153 9.256516 4.717470 -0.609669 O 5.143090 8.272075 2.027573 -0.556233 O 3.552829 7.638049 3.388282 -0.582962 O 1.325752 6.946281 2.596373 -0.610096 O 0.596694 5.108983 4.793872 -0.556679 O 5.826030 6.604404 4.662601 -0.584476 O 3.598954 6.264474 5.657644 -0.609324 O 3.949707 13.381058 6.821446 -0.555219 O 5.539970 14.242453 8.050883 -0.582310 O 0.947447 13.210756 8.254017 -0.609669 O 1.676510 14.195197 10.943914 -0.556233 O 3.266771 14.829223 9.583205 -0.582962 O 5.493848 15.520991 10.375114 -0.610096 O 6.222906 17.358289 8.177615 -0.556679 O 0.993570 15.862868 8.308886 -0.584477 O 3.220646 16.202798 7.313843 -0.609324 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 4.350428 7.994529 5.309619 0.992009 84.871952 0.15191293E+04 0.46034635E+05 16.076522 12.946071 0.210803 1.950511 0.998376 43.875757 118.122937 0.488544 0.413726 -1.130652 0.006130 -0.007024 0.027089 0.028648 -0.002025 0.059103 0.012940 0.021391 0.216104 -0.058230 -0.042493 0.100723 20.275044 24.199915 0.792898 -0.774482 24.640424 1.614680 11.984793 0.000004 2 Zn -0.195973 8.090090 3.393211 0.991671 84.939079 0.15205266E+04 0.46089041E+05 16.086446 12.953300 0.205456 1.949025 0.998378 43.890429 118.190232 0.488320 0.413807 -1.130560 0.005551 0.027059 -0.007895 0.028729 0.052102 -0.028254 -0.057965 -0.057400 -0.018469 -0.057929 -0.043203 0.101132 20.288667 24.213005 -1.067256 -0.300935 13.760218 4.675199 22.892778 0.000004 3 Zn 2.077228 6.382652 4.268657 0.991980 84.976872 0.15213152E+04 0.46120221E+05 16.093571 12.958705 0.204593 1.948714 0.998377 43.892804 118.216828 0.488089 0.413938 -1.130439 0.005777 -0.020501 -0.019668 0.028991 -0.050041 -0.030943 0.045210 -0.078192 -0.082072 -0.057496 -0.042779 0.100274 20.298139 24.227722 0.272835 1.077429 16.565338 -6.295032 20.101356 0.000004 4 Zn 2.469172 14.472743 7.661868 0.992009 84.871950 0.15191293E+04 0.46034634E+05 16.076521 12.946071 0.210803 1.950511 0.998376 43.875757 118.122936 0.488544 0.413726 -1.130652 -0.006130 0.007024 -0.027089 0.028648 -0.002025 0.059103 0.012940 0.021391 0.216104 -0.058230 -0.042493 0.100723 20.275044 24.199915 0.792898 -0.774482 24.640423 1.614680 11.984792 0.000004 5 Zn 7.015573 14.377182 9.578276 0.991671 84.939073 0.15205265E+04 0.46089037E+05 16.086446 12.953300 0.205456 1.949025 0.998378 43.890428 118.190227 0.488320 0.413807 -1.130560 -0.005551 -0.027059 0.007895 0.028729 0.052102 -0.028254 -0.057965 -0.057401 -0.018469 -0.057929 -0.043203 0.101132 20.288666 24.213003 -1.067256 -0.300935 13.760217 4.675198 22.892777 0.000004 6 Zn 4.742372 16.084620 8.702830 0.991980 84.976889 0.15213155E+04 0.46120236E+05 16.093575 12.958708 0.204592 1.948713 0.998377 43.892805 118.216842 0.488088 0.413938 -1.130439 -0.005777 0.020501 0.019668 0.028991 -0.050041 -0.030943 0.045210 -0.078192 -0.082072 -0.057496 -0.042779 0.100274 20.298143 24.227728 0.272836 1.077429 16.565342 -6.295033 20.101360 0.000004 7 H 2.269768 11.214089 7.228621 0.143237 1.334187 0.10156936E+02 0.10542987E+03 1.972985 1.839755 -1.409590 2.220517 0.992967 3.645272 10.359726 0.472190 1.249650 -0.715964 0.038387 -0.001860 0.017237 0.042121 -0.001461 0.010870 0.004527 0.018630 0.010169 -0.013560 -0.003133 0.016693 2.052762 2.700930 0.013138 0.221419 1.830909 0.215157 1.626445 -0.000011 8 H 6.816170 15.631305 12.616976 0.145297 1.327914 0.10101259E+02 0.10473067E+03 1.968706 1.836191 -1.425975 2.214977 0.992868 3.636515 10.336183 0.471972 1.251675 -0.715519 0.037550 0.015627 -0.006909 0.041255 0.010139 -0.004165 -0.008428 0.011561 -0.010814 -0.013441 -0.003221 0.016662 2.048080 2.693532 0.184417 -0.121608 1.488695 -0.018967 1.962014 -0.000011 9 H 4.542964 18.089150 6.097377 0.144200 1.334302 0.10161432E+02 0.10553674E+03 1.977463 1.843571 -1.427917 2.213896 0.992693 3.644708 10.376660 0.470177 1.254285 -0.714972 0.038192 -0.013919 -0.010184 0.041906 -0.008591 -0.006585 0.004159 0.003612 -0.033374 -0.013367 -0.003142 0.016508 2.057684 2.708289 -0.199082 -0.099658 1.868137 -0.196900 1.596624 -0.000011 10 H 4.549832 11.253183 5.742866 0.143237 1.334187 0.10156932E+02 0.10542982E+03 1.972985 1.839755 -1.409590 2.220517 0.992967 3.645271 10.359725 0.472190 1.249651 -0.715963 -0.038387 0.001860 -0.017237 0.042121 -0.001461 0.010870 0.004527 0.018630 0.010169 -0.013560 -0.003133 0.016693 2.052762 2.700930 0.013138 0.221419 1.830910 0.215157 1.626445 -0.000011 11 H 0.003430 6.835967 0.354511 0.145297 1.327914 0.10101267E+02 0.10473077E+03 1.968707 1.836192 -1.425975 2.214976 0.992868 3.636516 10.336187 0.471972 1.251675 -0.715519 -0.037550 -0.015627 0.006909 0.041255 0.010139 -0.004165 -0.008428 0.011561 -0.010814 -0.013441 -0.003221 0.016662 2.048081 2.693534 0.184417 -0.121608 1.488695 -0.018967 1.962014 -0.000011 12 H 2.276636 4.378122 6.874110 0.144200 1.334302 0.10161439E+02 0.10553684E+03 1.977464 1.843572 -1.427917 2.213896 0.992693 3.644709 10.376663 0.470177 1.254285 -0.714972 -0.038192 0.013919 0.010184 0.041906 -0.008591 -0.006585 0.004159 0.003612 -0.033374 -0.013367 -0.003142 0.016508 2.057684 2.708290 -0.199082 -0.099658 1.868138 -0.196900 1.596625 -0.000011 13 C 1.735179 9.191810 5.596937 0.646950 24.366485 0.22755381E+03 0.46026902E+04 7.781967 5.361972 0.060843 2.091185 0.999539 21.343349 59.078809 0.639120 0.473801 -1.018691 0.026869 -0.053260 -0.004606 0.059832 0.045131 -0.030258 -0.056421 -0.005378 0.180180 -0.078099 -0.026324 0.104422 10.112167 11.341991 -2.951927 0.241726 12.043457 4.378561 6.951054 -0.000043 14 C 0.876660 10.244851 5.978429 -0.138859 47.345019 0.47607927E+03 0.11347301E+05 11.167295 7.160367 -0.002399 1.985881 0.999228 28.580233 80.339033 0.636312 0.403852 -1.082055 0.010874 0.039742 0.037938 0.056008 0.013921 0.013584 0.006773 -0.044496 0.067256 -0.039539 0.008650 0.030889 15.794416 15.730735 -3.871152 0.032900 20.588085 8.887091 11.064428 0.000024 15 C 6.335135 10.223058 5.599532 0.304853 36.676744 0.35781084E+03 0.80115818E+04 9.757381 6.438131 -0.025875 2.005608 0.999346 25.216723 70.725660 0.629715 0.434408 -1.053107 -0.029600 -0.069419 -0.077182 0.107945 0.008181 0.018491 0.019171 -0.038714 0.067093 -0.036472 -0.004754 0.041226 13.356602 12.967578 -1.218120 0.895860 17.246013 7.650277 9.856215 -0.000008 16 C 1.342984 11.223975 6.940654 -0.200443 47.097152 0.51036469E+03 0.12496568E+05 11.323725 7.548745 -0.160606 1.902406 0.999009 31.364308 92.191188 0.597442 0.418697 -1.062144 0.005551 -0.049949 -0.012224 0.051722 0.023075 0.022739 -0.013955 -0.007515 0.082828 -0.046588 0.009073 0.037514 15.572462 13.221197 -2.611509 -0.081349 21.727747 9.809252 11.768441 -0.000012 17 C 4.008377 7.740275 2.212676 0.648908 24.293519 0.22680423E+03 0.45834139E+04 7.765563 5.352297 0.056900 2.091042 0.999541 21.303504 58.928110 0.639893 0.473653 -1.018845 0.026695 0.022541 0.048454 0.059737 -0.048186 -0.023428 -0.009860 -0.120563 -0.162957 -0.077636 -0.026713 0.104348 10.088909 11.315853 1.681395 2.427897 4.424255 0.015578 14.526618 -0.000044 18 C 3.149857 7.544136 1.109970 -0.139474 47.399236 0.47669885E+03 0.11365969E+05 11.175714 7.165305 -0.003381 1.985257 0.999238 28.599813 80.412627 0.636044 0.403884 -1.082014 0.011228 0.012994 -0.054224 0.056878 0.004388 -0.018658 -0.007891 -0.046755 0.060065 -0.039325 0.008847 0.030478 15.806966 15.742942 1.965553 3.339834 5.752763 -0.319879 25.925192 0.000025 19 C 1.788734 7.226898 1.318292 0.306161 36.616802 0.35716120E+03 0.79934042E+04 9.747662 6.432700 -0.027691 2.005563 0.999354 25.192366 70.641315 0.629919 0.434464 -1.053073 -0.029755 -0.032103 0.098343 0.107644 0.011920 -0.016149 -0.016084 -0.033328 0.083945 -0.036473 -0.004759 0.041232 13.341942 12.952178 1.383208 0.603170 5.074036 -0.625556 21.999613 -0.000008 20 C 5.889387 15.376975 12.752399 -0.203479 47.211692 0.51189705E+03 0.12542972E+05 11.338851 7.558387 -0.161093 1.901729 0.999071 31.410510 92.347334 0.597285 0.418511 -1.062305 0.003704 0.014381 0.049841 0.052006 0.007273 -0.030679 -0.008918 -0.050256 -0.037622 -0.046545 0.009194 0.037351 15.594669 13.234105 1.235786 2.306316 5.770208 -0.592898 27.779695 -0.000013 21 C 6.281580 5.535187 5.161874 0.650340 24.251636 0.22637447E+03 0.45726669E+04 7.757717 5.347799 0.062264 2.093043 0.999576 21.282842 58.862163 0.640044 0.473755 -1.018766 0.027360 0.030791 -0.044466 0.060613 0.004007 0.053467 0.065690 -0.023167 0.130209 -0.077175 -0.026757 0.103932 10.077617 11.303761 1.258984 -2.666340 11.973042 -4.376043 6.956048 -0.000043 22 C 5.423062 4.678285 5.883088 -0.139877 47.456436 0.47725155E+03 0.11383370E+05 11.188426 7.172070 -0.007207 1.983828 0.999275 28.613675 80.487917 0.635345 0.404178 -1.081729 0.011645 -0.053056 0.015938 0.056609 -0.018595 0.005489 0.000769 -0.059709 0.025684 -0.040072 0.009154 0.030918 15.827122 15.762551 1.908850 -3.374772 21.187686 -8.587183 10.531130 0.000025 23 C 4.061938 5.017316 6.053663 0.306312 36.606031 0.35703588E+03 0.79899632E+04 9.746743 6.432068 -0.023239 2.006977 0.999310 25.186578 70.624141 0.629872 0.434531 -1.053024 -0.029493 0.099599 -0.021058 0.105987 -0.019171 -0.003158 -0.003058 -0.064753 -0.014054 -0.035763 -0.004306 0.040069 13.340598 12.954994 -0.165877 -1.501818 18.304000 -7.014412 8.762799 -0.000008 24 C 3.616181 18.333594 6.249922 -0.202820 47.151797 0.51115638E+03 0.12520188E+05 11.326129 7.549925 -0.160835 1.901898 0.999023 31.397995 92.290984 0.597979 0.418180 -1.062525 0.004976 0.035802 -0.037941 0.052403 -0.031095 0.009330 0.023114 -0.023617 0.036176 -0.046956 0.009948 0.037007 15.574668 13.230546 1.374494 -2.221732 22.750663 -9.215342 10.742796 -0.000014 25 C 5.084421 13.275462 7.374550 0.646950 24.366484 0.22755379E+03 0.46026898E+04 7.781966 5.361971 0.060843 2.091185 0.999539 21.343348 59.078804 0.639120 0.473801 -1.018691 -0.026869 0.053260 0.004607 0.059832 0.045131 -0.030258 -0.056421 -0.005378 0.180180 -0.078099 -0.026324 0.104422 10.112166 11.341990 -2.951927 0.241726 12.043456 4.378561 6.951054 -0.000044 26 C 5.942940 12.222421 6.993058 -0.138859 47.345019 0.47607927E+03 0.11347301E+05 11.167294 7.160367 -0.002399 1.985881 0.999228 28.580233 80.339032 0.636312 0.403852 -1.082055 -0.010874 -0.039742 -0.037938 0.056008 0.013921 0.013584 0.006773 -0.044496 0.067256 -0.039539 0.008650 0.030889 15.794416 15.730734 -3.871152 0.032900 20.588085 8.887090 11.064428 0.000025 27 C 0.484465 12.244214 7.371955 0.304853 36.676743 0.35781082E+03 0.80115813E+04 9.757381 6.438131 -0.025875 2.005608 0.999346 25.216722 70.725658 0.629715 0.434408 -1.053107 0.029600 0.069419 0.077182 0.107945 0.008181 0.018491 0.019171 -0.038714 0.067093 -0.036472 -0.004754 0.041226 13.356602 12.967577 -1.218120 0.895860 17.246013 7.650277 9.856215 -0.000009 28 C 5.476616 11.243297 6.030833 -0.200443 47.097152 0.51036469E+03 0.12496568E+05 11.323726 7.548745 -0.160606 1.902406 0.999009 31.364307 92.191187 0.597442 0.418697 -1.062144 -0.005551 0.049950 0.012224 0.051722 0.023075 0.022739 -0.013955 -0.007515 0.082828 -0.046588 0.009073 0.037515 15.572462 13.221197 -2.611509 -0.081349 21.727748 9.809252 11.768441 -0.000014 29 C 2.811223 14.726997 10.758811 0.648908 24.293519 0.22680424E+03 0.45834141E+04 7.765563 5.352297 0.056900 2.091042 0.999541 21.303504 58.928111 0.639893 0.473653 -1.018845 -0.026695 -0.022541 -0.048454 0.059737 -0.048186 -0.023428 -0.009860 -0.120563 -0.162957 -0.077635 -0.026713 0.104348 10.088909 11.315853 1.681395 2.427897 4.424256 0.015578 14.526620 -0.000044 30 C 3.669743 14.923136 11.861517 -0.139473 47.399231 0.47669882E+03 0.11365968E+05 11.175713 7.165304 -0.003381 1.985257 0.999238 28.599812 80.412622 0.636044 0.403884 -1.082014 -0.011228 -0.012994 0.054224 0.056878 0.004388 -0.018658 -0.007891 -0.046755 0.060065 -0.039325 0.008847 0.030478 15.806964 15.742940 1.965553 3.339833 5.752762 -0.319879 25.925190 0.000025 31 C 5.030866 15.240374 11.653195 0.306161 36.616804 0.35716123E+03 0.79934049E+04 9.747662 6.432700 -0.027691 2.005563 0.999354 25.192367 70.641316 0.629919 0.434464 -1.053073 0.029755 0.032103 -0.098343 0.107644 0.011920 -0.016149 -0.016084 -0.033328 0.083945 -0.036473 -0.004759 0.041232 13.341942 12.952177 1.383208 0.603169 5.074036 -0.625556 21.999614 -0.000009 32 C 0.930213 7.090297 0.219088 -0.203479 47.211694 0.51189707E+03 0.12542973E+05 11.338851 7.558387 -0.161093 1.901729 0.999071 31.410512 92.347340 0.597285 0.418511 -1.062305 -0.003704 -0.014380 -0.049841 0.052006 0.007273 -0.030679 -0.008918 -0.050256 -0.037622 -0.046545 0.009194 0.037351 15.594669 13.234106 1.235786 2.306316 5.770208 -0.592898 27.779694 -0.000014 33 C 0.538020 16.932085 7.809613 0.650340 24.251638 0.22637449E+03 0.45726673E+04 7.757717 5.347799 0.062264 2.093043 0.999576 21.282843 58.862166 0.640044 0.473755 -1.018766 -0.027360 -0.030791 0.044466 0.060613 0.004007 0.053467 0.065690 -0.023167 0.130209 -0.077175 -0.026757 0.103932 10.077617 11.303761 1.258984 -2.666340 11.973043 -4.376043 6.956049 -0.000043 34 C 1.396538 17.788987 7.088399 -0.139877 47.456438 0.47725157E+03 0.11383371E+05 11.188426 7.172070 -0.007207 1.983828 0.999275 28.613676 80.487919 0.635345 0.404178 -1.081729 -0.011644 0.053056 -0.015938 0.056609 -0.018595 0.005489 0.000769 -0.059709 0.025684 -0.040072 0.009154 0.030918 15.827122 15.762551 1.908850 -3.374772 21.187686 -8.587183 10.531130 0.000024 35 C 2.757662 17.449956 6.917824 0.306312 36.606031 0.35703589E+03 0.79899633E+04 9.746743 6.432068 -0.023239 2.006977 0.999310 25.186578 70.624140 0.629872 0.434531 -1.053024 0.029493 -0.099599 0.021058 0.105987 -0.019171 -0.003158 -0.003058 -0.064753 -0.014054 -0.035763 -0.004306 0.040069 13.340597 12.954993 -0.165877 -1.501818 18.304000 -7.014412 8.762799 -0.000008 36 C 3.203419 4.133678 6.721565 -0.202820 47.151793 0.51115632E+03 0.12520186E+05 11.326129 7.549925 -0.160835 1.901898 0.999023 31.397994 92.290981 0.597979 0.418180 -1.062525 -0.004977 -0.035802 0.037941 0.052403 -0.031095 0.009330 0.023114 -0.023617 0.036176 -0.046956 0.009948 0.037007 15.574668 13.230546 1.374494 -2.221732 22.750662 -9.215341 10.742796 -0.000013 37 O 2.869893 9.086214 6.150041 -0.555219 32.358112 0.44008476E+03 0.10041293E+05 7.979728 6.372670 0.525908 2.231830 0.997241 26.637754 67.737323 0.775738 0.346049 -1.151979 -0.046740 -0.013763 0.013780 0.050636 -0.002205 -0.000801 -0.041075 0.087942 -0.001074 -0.068585 0.024377 0.044207 9.505456 14.820518 -2.886403 0.929849 7.951727 1.307306 5.744123 0.000017 38 O 1.279630 8.224819 4.920604 -0.582310 45.083500 0.62145479E+03 0.15507602E+05 10.136201 7.740410 -0.154693 1.989165 0.997445 28.428231 76.407887 0.678924 0.361534 -1.135738 -0.000950 0.025369 0.045971 0.052515 0.037103 -0.026578 -0.007904 -0.038455 0.119670 -0.065188 0.009756 0.055431 12.843952 11.264733 0.743737 1.842350 15.826496 7.108234 11.440626 0.000014 39 O 5.872153 9.256516 4.717470 -0.609669 49.346892 0.62546447E+03 0.15572337E+05 10.629205 7.592111 0.037183 2.032104 0.998490 28.928011 76.686699 0.711871 0.345584 -1.153080 0.060611 0.079814 0.052016 0.112914 0.041670 0.013218 0.042108 -0.069337 0.017234 -0.057836 -0.020093 0.077929 14.518083 10.906542 3.827574 1.965184 19.762337 9.301407 12.885371 0.000017 40 O 5.143090 8.272075 2.027573 -0.556233 32.416887 0.44103042E+03 0.10068502E+05 7.990143 6.380162 0.525276 2.231317 0.997333 26.659387 67.816358 0.775146 0.346120 -1.151894 -0.045826 0.019061 0.004628 0.049847 0.000038 0.002669 0.001517 0.018421 -0.204982 -0.068416 0.024977 0.043438 9.519053 14.841515 2.251583 2.040710 5.169657 0.302984 8.545987 0.000017 41 O 3.552829 7.638049 3.388282 -0.582962 45.102621 0.62182452E+03 0.15518788E+05 10.138348 7.742261 -0.148753 1.990719 0.997382 28.436371 76.429007 0.678918 0.361492 -1.135796 -0.001465 0.027676 -0.044624 0.052530 -0.041415 -0.018451 -0.013461 -0.075785 0.006579 -0.064696 0.009170 0.055525 12.846734 11.269183 1.224047 -1.564951 6.382479 -1.655270 20.888540 0.000014 42 O 1.325752 6.946281 2.596373 -0.610096 49.365037 0.62569361E+03 0.15579236E+05 10.631046 7.592880 0.040364 2.033001 0.998415 28.933135 76.699471 0.711933 0.345527 -1.153144 0.060144 0.005195 -0.095248 0.112768 -0.009385 -0.042334 -0.010087 -0.012791 0.183832 -0.057365 -0.020011 0.077376 14.521612 10.908956 -0.211829 -4.298751 6.550325 -1.674211 26.105555 0.000017 43 O 0.596694 5.108983 4.793872 -0.556679 32.417520 0.44104819E+03 0.10068780E+05 7.989540 6.379657 0.522492 2.230469 0.997329 26.660600 67.813990 0.775310 0.346051 -1.151977 -0.045586 -0.005669 -0.018836 0.049649 0.001983 -0.001253 0.039470 0.089343 0.009249 -0.068148 0.024968 0.043180 9.518610 14.840818 0.640411 -2.969498 7.439206 -1.613655 6.275805 0.000017 44 O 5.826030 6.604404 4.662601 -0.584476 45.225109 0.62379575E+03 0.15581639E+05 10.159161 7.756505 -0.154815 1.988340 0.997477 28.476678 76.592288 0.677976 0.361677 -1.135554 -0.001898 -0.051965 -0.001847 0.052032 0.005443 0.044932 0.021811 -0.061283 0.050897 -0.064457 0.008502 0.055955 12.875618 11.295703 -1.969568 -0.280282 18.737928 -5.467516 8.593222 0.000014 45 O 3.598954 6.264474 5.657644 -0.609324 49.346766 0.62551321E+03 0.15573656E+05 10.628411 7.591922 0.038297 2.032363 0.998491 28.929981 76.688993 0.711957 0.345540 -1.153131 0.060963 -0.085430 0.043306 0.113535 -0.031956 0.029638 -0.032524 -0.087087 -0.034467 -0.058135 -0.020103 0.078237 14.516601 10.907252 -3.614710 2.331717 22.656460 -7.626717 9.986091 0.000017 46 O 3.949707 13.381058 6.821446 -0.555219 32.358111 0.44008474E+03 0.10041293E+05 7.979728 6.372670 0.525908 2.231830 0.997241 26.637754 67.737322 0.775738 0.346049 -1.151979 0.046740 0.013763 -0.013780 0.050636 -0.002205 -0.000801 -0.041075 0.087942 -0.001074 -0.068585 0.024377 0.044207 9.505455 14.820517 -2.886403 0.929849 7.951727 1.307306 5.744122 0.000017 47 O 5.539970 14.242453 8.050883 -0.582310 45.083495 0.62145470E+03 0.15507599E+05 10.136200 7.740409 -0.154693 1.989165 0.997445 28.428229 76.407879 0.678924 0.361534 -1.135738 0.000950 -0.025369 -0.045971 0.052515 0.037103 -0.026578 -0.007904 -0.038455 0.119670 -0.065188 0.009756 0.055431 12.843950 11.264732 0.743737 1.842350 15.826494 7.108233 11.440625 0.000014 48 O 0.947447 13.210756 8.254017 -0.609669 49.346890 0.62546444E+03 0.15572337E+05 10.629205 7.592111 0.037182 2.032104 0.998490 28.928010 76.686697 0.711871 0.345584 -1.153080 -0.060611 -0.079814 -0.052016 0.112914 0.041670 0.013218 0.042108 -0.069337 0.017234 -0.057836 -0.020093 0.077929 14.518083 10.906542 3.827574 1.965184 19.762337 9.301407 12.885371 0.000016 49 O 1.676510 14.195197 10.943914 -0.556233 32.416883 0.44103037E+03 0.10068500E+05 7.990143 6.380162 0.525276 2.231317 0.997333 26.659386 67.816354 0.775146 0.346120 -1.151894 0.045826 -0.019061 -0.004628 0.049847 0.000038 0.002669 0.001517 0.018421 -0.204982 -0.068416 0.024977 0.043438 9.519052 14.841514 2.251583 2.040710 5.169657 0.302984 8.545986 0.000018 50 O 3.266771 14.829223 9.583205 -0.582962 45.102611 0.62182437E+03 0.15518783E+05 10.138347 7.742260 -0.148753 1.990719 0.997382 28.436368 76.428995 0.678918 0.361492 -1.135796 0.001465 -0.027676 0.044624 0.052530 -0.041415 -0.018451 -0.013462 -0.075785 0.006579 -0.064696 0.009170 0.055525 12.846732 11.269181 1.224046 -1.564951 6.382478 -1.655270 20.888537 0.000014 51 O 5.493848 15.520991 10.375114 -0.610096 49.365024 0.62569342E+03 0.15579230E+05 10.631044 7.592879 0.040364 2.033001 0.998415 28.933131 76.699456 0.711933 0.345527 -1.153144 -0.060144 -0.005195 0.095248 0.112768 -0.009385 -0.042334 -0.010087 -0.012791 0.183832 -0.057365 -0.020011 0.077376 14.521609 10.908954 -0.211829 -4.298750 6.550324 -1.674211 26.105550 0.000016 52 O 6.222906 17.358289 8.177615 -0.556679 32.417518 0.44104817E+03 0.10068780E+05 7.989539 6.379657 0.522492 2.230469 0.997329 26.660599 67.813987 0.775310 0.346051 -1.151977 0.045586 0.005669 0.018836 0.049649 0.001983 -0.001253 0.039470 0.089343 0.009249 -0.068148 0.024968 0.043180 9.518609 14.840817 0.640411 -2.969498 7.439206 -1.613655 6.275805 0.000017 53 O 0.993570 15.862868 8.308886 -0.584477 45.225111 0.62379578E+03 0.15581640E+05 10.159161 7.756505 -0.154815 1.988340 0.997477 28.476679 76.592291 0.677976 0.361677 -1.135554 0.001898 0.051965 0.001847 0.052032 0.005443 0.044932 0.021811 -0.061283 0.050897 -0.064457 0.008502 0.055955 12.875618 11.295704 -1.969568 -0.280282 18.737929 -5.467517 8.593223 0.000014 54 O 3.220646 16.202798 7.313843 -0.609324 49.346752 0.62551303E+03 0.15573650E+05 10.628409 7.591920 0.038297 2.032363 0.998491 28.929977 76.688978 0.711957 0.345540 -1.153131 -0.060963 0.085430 -0.043305 0.113535 -0.031956 0.029638 -0.032524 -0.087087 -0.034467 -0.058135 -0.020103 0.078237 14.516598 10.907250 -3.614709 2.331717 22.656455 -7.626715 9.986089 0.000017 ****************************************************** 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 -0.000004 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= 184404 The rms potential error without charges in kcal/mol is= 2.25965 The rms potential error with partial charges in kcal/mol is= 0.41593 The RRMSE value at monopole order= 0.18407 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41469 The RRMSE value at monopole order with cloud penetration is= 0.18352 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.33196 The RRMSE value at dipole order= 0.14691 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31342 The RRMSE value at dipole order with cloud penetration= 0.13870 ****************************************************** 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.