106 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.314900 0.000000 0.000000 }, { 9.066084 15.913569 0.000000 }, { 9.066084 5.269122 15.015926 }] Zn 7.511376 4.365541 3.094632 0.933305 Zn 28.935692 16.817150 11.921294 0.933305 Zn 9.102326 7.129014 3.104843 0.979715 Zn 9.102326 5.290186 5.698844 0.979715 Zn 10.700059 4.379945 3.104843 0.979717 Zn 25.747009 16.802746 11.911083 0.979717 Zn 27.344742 15.892505 9.317082 0.979715 Zn 27.344742 14.053677 11.911083 0.979715 H 9.019472 8.444946 8.488503 0.128890 H 13.853828 2.487861 5.157971 0.128888 H 11.802441 9.220405 0.639678 0.128888 H 24.644627 17.526138 6.527423 0.128888 H 27.427596 10.376807 9.857955 0.128890 H 22.593240 15.491915 14.376248 0.128888 H 27.427596 12.737745 6.527423 0.128890 H 22.593240 18.694830 9.857955 0.128888 H 24.644627 11.962286 14.376248 0.128888 H 11.802441 3.656553 8.488503 0.128888 H 9.019472 10.805884 5.157971 0.128890 H 13.853828 5.690776 0.639678 0.128888 H 6.400507 9.146453 0.732777 0.124690 H 4.265053 5.701947 0.626164 0.127716 H 6.400507 3.719914 8.387896 0.124690 H 4.265053 2.478808 5.172987 0.127716 H 11.115553 1.033715 0.732777 0.124692 H 7.065594 0.883318 0.626164 0.127716 H 25.331515 20.148976 14.283149 0.124692 H 29.381474 20.299373 14.389762 0.127716 H 30.046561 17.462777 6.628030 0.124690 H 32.182015 18.703883 9.842939 0.127716 H 30.046561 12.036238 14.283149 0.124690 H 32.182015 15.480744 14.389762 0.127716 C 9.063893 9.285063 8.089079 -0.093688 C 13.790038 2.575327 6.082952 -0.093689 C 12.554396 8.718594 0.415941 -0.093691 C 23.892672 17.903409 6.926847 -0.093691 C 27.383175 10.475530 8.932974 -0.093688 C 22.657030 14.590150 14.599985 -0.093689 C 27.383175 11.897628 6.926847 -0.093688 C 22.657030 18.607364 8.932974 -0.093689 C 23.892672 12.464097 14.599985 -0.093691 C 12.554396 3.279282 8.089079 -0.093691 C 9.063893 10.707161 6.082952 -0.093688 C 13.790038 6.592541 0.415941 -0.093689 C 6.584183 6.794337 1.671273 0.584981 C 5.501176 7.349630 0.809358 -0.018169 C 5.658076 8.673446 0.441468 -0.110187 C 4.370831 6.593691 0.378401 -0.095935 C 6.584183 3.826665 5.857713 0.584981 C 5.501176 3.197232 6.667071 -0.018169 C 5.658076 3.288420 8.038025 -0.110187 C 4.370831 2.540285 6.096466 -0.095935 C 9.162753 2.357634 1.671273 0.584977 C 9.109139 1.141747 0.809358 -0.018164 C 10.337052 0.622771 0.441468 -0.110190 C 7.892780 0.533804 0.378401 -0.095936 C 27.284315 18.825057 13.344653 0.584977 C 27.337929 20.040944 14.206568 -0.018164 C 26.110016 20.559920 14.574458 -0.110190 C 28.554288 20.648887 14.637525 -0.095935 C 29.862885 17.356026 9.158213 0.584981 C 30.945892 17.985459 8.348855 -0.018169 C 30.788992 17.894271 6.977901 -0.110187 C 32.076237 18.642406 8.919460 -0.095935 C 29.862885 14.388354 13.344653 0.584981 C 30.945892 13.833061 14.206568 -0.018169 C 30.788992 12.509245 14.574458 -0.110187 C 32.076237 14.589000 14.637525 -0.095935 C 9.106441 8.248540 5.847202 0.585858 C 9.119640 9.372282 6.643796 -0.021191 C 11.674837 3.829342 5.847202 0.585871 C 12.657775 3.284546 6.643796 -0.021192 C 11.674837 6.785305 1.677279 0.585871 C 12.657775 7.356579 0.899454 -0.021192 C 24.772231 17.353349 9.168724 0.585871 C 23.789293 17.898145 8.372130 -0.021192 C 27.340627 12.934151 9.168724 0.585858 C 27.327428 11.810409 8.372130 -0.021191 C 24.772231 14.397386 13.338647 0.585871 C 23.789293 13.826112 14.116472 -0.021192 O 9.085004 8.391490 4.522647 -0.554714 O 10.619382 4.405971 6.420660 -0.554720 O 11.788432 5.505867 2.031505 -0.554727 O 24.658636 17.442737 10.493279 -0.554726 O 27.362064 14.136659 8.595266 -0.554714 O 25.827686 13.665349 12.984421 -0.554720 O 27.362064 12.791201 10.493279 -0.554714 O 25.827686 16.776720 8.595266 -0.554720 O 24.658636 15.676824 12.984421 -0.554727 O 11.788432 3.739954 4.522647 -0.554726 O 9.085004 7.046032 6.420660 -0.554714 O 10.619382 7.517342 2.031505 -0.554720 O 9.167531 5.328082 3.776956 -1.039018 O 27.279537 15.854609 11.238970 -1.039018 O 6.411561 5.515670 2.013636 -0.566678 O 7.545673 7.519199 2.009131 -0.516527 O 6.411561 3.726338 4.537813 -0.566678 O 7.545673 4.385474 6.429820 -0.516527 O 7.966287 2.840599 2.013636 -0.566681 O 10.268524 2.834244 2.009131 -0.516529 O 28.480781 18.342092 13.002290 -0.566681 O 26.178544 18.348447 13.006795 -0.516529 O 30.035507 17.456353 10.478113 -0.566678 O 28.901395 16.797217 8.586106 -0.516527 O 30.035507 15.667021 13.002290 -0.566678 O 28.901395 13.663492 13.006795 -0.516527 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 7.511376 4.365541 3.094632 0.933305 92.433009 0.18169945E+04 0.57676083E+05 17.067518 14.238556 0.021362 1.871944 0.998685 46.324681 128.329149 0.461163 0.418417 -1.125621 -0.055235 -0.032106 -0.022759 0.067821 0.077627 0.055028 0.031980 0.088455 -0.133342 -0.067119 -0.067117 0.134237 21.335661 19.302686 -2.375011 -1.683582 22.008802 -0.978482 22.695494 0.000001 2 Zn 28.935692 16.817150 11.921294 0.933305 92.433010 0.18169946E+04 0.57676084E+05 17.067519 14.238556 0.021362 1.871944 0.998685 46.324681 128.329151 0.461163 0.418417 -1.125621 0.055235 0.032106 0.022759 0.067821 0.077628 0.055028 0.031980 0.088455 -0.133342 -0.067120 -0.067117 0.134237 21.335661 19.302687 -2.375011 -1.683582 22.008802 -0.978481 22.695494 0.000001 3 Zn 9.102326 7.129014 3.104843 0.979715 88.946657 0.16730638E+04 0.52024556E+05 16.604725 13.639304 -0.009404 1.876852 0.998362 45.023005 123.458218 0.472397 0.416968 -1.126561 0.004089 0.044805 -0.013202 0.046888 -0.004430 0.001887 -0.053086 -0.142974 -0.104466 -0.054613 -0.054082 0.108695 21.031976 22.707317 -0.221821 -0.242644 17.916467 1.727092 22.472144 0.000001 4 Zn 9.102326 5.290186 5.698844 0.979715 88.946650 0.16730637E+04 0.52024550E+05 16.604725 13.639304 -0.009404 1.876852 0.998362 45.023005 123.458220 0.472397 0.416968 -1.126561 0.004089 0.002378 0.046649 0.046888 0.000314 -0.004805 -0.002792 0.000353 0.325516 -0.054613 -0.054082 0.108695 21.031976 22.707308 -0.302404 -0.128967 23.051890 -0.074938 17.336730 0.000001 5 Zn 10.700059 4.379945 3.104843 0.979717 88.946429 0.16730540E+04 0.52024190E+05 16.604720 13.639279 -0.009387 1.876858 0.998362 45.022868 123.457871 0.472396 0.416969 -1.126560 0.040951 -0.018625 -0.013203 0.046885 -0.063750 -0.045191 0.027917 0.065283 -0.104467 -0.054612 -0.054080 0.108692 21.031998 18.899592 1.947500 1.380533 21.724218 -1.065773 22.472184 0.000001 6 Zn 25.747009 16.802746 11.911083 0.979717 88.946433 0.16730541E+04 0.52024192E+05 16.604720 13.639280 -0.009387 1.876858 0.998362 45.022869 123.457875 0.472396 0.416969 -1.126560 -0.040951 0.018625 0.013203 0.046885 -0.063750 -0.045191 0.027917 0.065283 -0.104467 -0.054612 -0.054080 0.108692 21.031999 18.899593 1.947500 1.380533 21.724219 -1.065773 22.472185 0.000001 7 Zn 27.344742 15.892505 9.317082 0.979715 88.946647 0.16730636E+04 0.52024548E+05 16.604724 13.639303 -0.009404 1.876852 0.998362 45.023004 123.458217 0.472397 0.416968 -1.126561 -0.004089 -0.002378 -0.046649 0.046888 0.000314 -0.004805 -0.002792 0.000353 0.325516 -0.054613 -0.054082 0.108695 21.031975 22.707307 -0.302404 -0.128967 23.051889 -0.074937 17.336730 0.000001 8 Zn 27.344742 14.053677 11.911083 0.979715 88.946654 0.16730637E+04 0.52024552E+05 16.604725 13.639304 -0.009404 1.876852 0.998362 45.023004 123.458214 0.472397 0.416968 -1.126561 -0.004089 -0.044805 0.013202 0.046888 -0.004430 0.001887 -0.053086 -0.142974 -0.104466 -0.054613 -0.054082 0.108695 21.031975 22.707316 -0.221821 -0.242644 17.916466 1.727092 22.472144 0.000001 9 H 9.019472 8.444946 8.488503 0.128890 1.125111 0.81389972E+01 0.78669128E+02 1.665684 1.576582 -0.953329 2.438288 0.998728 3.158926 8.223781 0.553324 1.145232 -0.743506 -0.004731 -0.039966 0.021109 0.045445 0.002436 -0.001087 -0.010975 -0.019534 0.030341 -0.015127 -0.003753 0.018880 1.714036 1.325072 0.030837 -0.014640 2.227443 -0.136946 1.589594 -0.000001 10 H 13.853828 2.487861 5.157971 0.128888 1.125099 0.81388866E+01 0.78667695E+02 1.665658 1.576560 -0.953314 2.438292 0.998729 3.158940 8.223765 0.553334 1.145215 -0.743509 0.003466 -0.007421 -0.044701 0.045445 -0.007633 -0.007596 0.007388 0.008541 0.036481 -0.015127 -0.003754 0.018881 1.714009 1.509846 -0.108880 0.097056 1.389139 -0.016227 2.243043 -0.000001 11 H 11.802441 9.220405 0.639678 0.128888 1.125088 0.81387819E+01 0.78666364E+02 1.665642 1.576545 -0.953297 2.438300 0.998729 3.158922 8.223679 0.553340 1.145208 -0.743511 -0.037067 0.025107 0.007799 0.045444 -0.011877 -0.003420 -0.003446 -0.008462 -0.037499 -0.015127 -0.003754 0.018881 1.713992 2.032798 -0.242409 -0.309575 1.616298 0.021144 1.492880 -0.000001 12 H 24.644627 17.526138 6.527423 0.128888 1.125089 0.81387885E+01 0.78666442E+02 1.665643 1.576545 -0.953297 2.438300 0.998729 3.158923 8.223682 0.553340 1.145208 -0.743511 0.037067 -0.015672 -0.021109 0.045445 -0.007159 -0.010075 0.004489 0.014152 0.030343 -0.015127 -0.003754 0.018881 1.713993 2.032798 -0.372377 -0.126232 1.519624 0.055068 1.589556 -0.000001 13 H 27.427596 10.376807 9.857955 0.128890 1.125111 0.81389973E+01 0.78669129E+02 1.665684 1.576582 -0.953329 2.438288 0.998728 3.158926 8.223781 0.553324 1.145232 -0.743506 0.004731 -0.006685 0.044701 0.045445 -0.000219 0.002659 -0.010257 -0.017487 0.036482 -0.015127 -0.003753 0.018880 1.714036 1.325072 -0.003603 0.033945 1.573951 0.092366 2.243087 -0.000001 14 H 22.593240 15.491915 14.376248 0.128888 1.125099 0.81388868E+01 0.78667700E+02 1.665659 1.576560 -0.953314 2.438292 0.998729 3.158941 8.223769 0.553334 1.145215 -0.743509 -0.003466 0.044636 -0.007799 0.045445 -0.009695 -0.004688 -0.001265 -0.016119 -0.037498 -0.015127 -0.003754 0.018881 1.714010 1.509847 0.055531 -0.134874 2.139287 -0.279456 1.492895 -0.000001 15 H 27.427596 12.737745 6.527423 0.128890 1.125112 0.81390085E+01 0.78669275E+02 1.665686 1.576584 -0.953329 2.438288 0.998728 3.158927 8.223789 0.553323 1.145233 -0.743505 0.004731 0.039966 -0.021109 0.045445 0.002436 -0.001087 -0.010975 -0.019534 0.030341 -0.015127 -0.003753 0.018880 1.714039 1.325074 0.030837 -0.014640 2.227447 -0.136947 1.589596 -0.000001 16 H 22.593240 18.694830 9.857955 0.128888 1.125099 0.81388858E+01 0.78667683E+02 1.665658 1.576559 -0.953314 2.438292 0.998729 3.158940 8.223764 0.553335 1.145215 -0.743509 -0.003466 0.007421 0.044701 0.045445 -0.007633 -0.007596 0.007388 0.008541 0.036481 -0.015127 -0.003754 0.018881 1.714009 1.509846 -0.108880 0.097056 1.389138 -0.016227 2.243042 -0.000001 17 H 24.644627 11.962286 14.376248 0.128888 1.125088 0.81387819E+01 0.78666364E+02 1.665642 1.576545 -0.953297 2.438300 0.998729 3.158922 8.223679 0.553340 1.145208 -0.743511 0.037067 -0.025107 -0.007799 0.045445 -0.011877 -0.003420 -0.003446 -0.008462 -0.037499 -0.015127 -0.003754 0.018881 1.713992 2.032798 -0.242409 -0.309575 1.616298 0.021144 1.492880 -0.000001 18 H 11.802441 3.656553 8.488503 0.128888 1.125088 0.81387834E+01 0.78666382E+02 1.665642 1.576545 -0.953297 2.438300 0.998729 3.158922 8.223679 0.553340 1.145208 -0.743511 -0.037067 0.015672 0.021109 0.045445 -0.007159 -0.010075 0.004489 0.014152 0.030343 -0.015127 -0.003754 0.018881 1.713992 2.032798 -0.372377 -0.126232 1.519623 0.055068 1.589555 -0.000001 19 H 9.019472 10.805884 5.157971 0.128890 1.125111 0.81390066E+01 0.78669251E+02 1.665686 1.576583 -0.953329 2.438288 0.998728 3.158927 8.223788 0.553323 1.145233 -0.743505 -0.004731 0.006685 -0.044701 0.045445 -0.000219 0.002658 -0.010257 -0.017487 0.036482 -0.015127 -0.003753 0.018880 1.714038 1.325073 -0.003603 0.033945 1.573952 0.092366 2.243089 -0.000001 20 H 13.853828 5.690776 0.639678 0.128888 1.125098 0.81388806E+01 0.78667627E+02 1.665658 1.576559 -0.953314 2.438292 0.998729 3.158940 8.223766 0.553334 1.145215 -0.743509 0.003466 -0.044636 0.007799 0.045445 -0.009695 -0.004688 -0.001265 -0.016119 -0.037498 -0.015127 -0.003754 0.018881 1.714009 1.509846 0.055531 -0.134874 2.139287 -0.279456 1.492894 -0.000001 21 H 6.400507 9.146453 0.732777 0.124690 1.104293 0.78359771E+01 0.74968305E+02 1.636409 1.539249 -0.925975 2.446203 0.998976 3.152172 8.144067 0.564632 1.133851 -0.745930 0.031946 0.024136 0.011208 0.041578 0.012176 0.004724 -0.001468 -0.010951 -0.033313 -0.014530 -0.004434 0.018964 1.693126 2.009412 0.219504 0.366222 1.567824 0.037633 1.502141 -0.000001 22 H 4.265053 5.701947 0.626164 0.127716 1.134515 0.80926995E+01 0.78005991E+02 1.665848 1.565565 -0.896247 2.461777 0.999098 3.143210 8.136039 0.559489 1.135743 -0.746049 -0.007432 -0.042163 0.010217 0.044016 0.010288 0.005901 -0.004311 -0.014903 -0.035491 -0.016978 -0.001688 0.018666 1.714576 1.485065 -0.017839 0.108756 2.164956 -0.307956 1.493706 -0.000002 23 H 6.400507 3.719914 8.387896 0.124690 1.104292 0.78359723E+01 0.74968246E+02 1.636409 1.539249 -0.925975 2.446204 0.998976 3.152171 8.144063 0.564632 1.133851 -0.745930 0.031946 0.018567 0.019064 0.041578 0.008490 0.009925 0.005768 0.009672 0.028556 -0.014530 -0.004434 0.018964 1.693125 2.009411 0.418244 0.085863 1.532857 0.049903 1.537107 -0.000001 24 H 4.265053 2.478808 5.172987 0.127716 1.134514 0.80926948E+01 0.78005933E+02 1.665847 1.565564 -0.896247 2.461777 0.999098 3.143210 8.136038 0.559489 1.135743 -0.746049 -0.007432 -0.004320 -0.043168 0.044016 0.008974 0.007754 0.004507 0.010225 0.039894 -0.016978 -0.001688 0.018666 1.714575 1.485064 0.096714 -0.052843 1.374866 -0.030712 2.283794 -0.000002 25 H 11.115553 1.033715 0.732777 0.124692 1.104325 0.78362898E+01 0.74972352E+02 1.636475 1.539308 -0.925985 2.446202 0.998976 3.152196 8.144295 0.564604 1.133892 -0.745920 0.036785 0.015811 0.011208 0.041578 0.001499 0.001063 0.004832 0.026530 -0.033313 -0.014530 -0.004433 0.018963 1.693197 1.864931 0.301881 0.213997 1.712459 0.299598 1.502200 -0.000001 26 H 7.065594 0.883318 0.626164 0.127716 1.134562 0.80931310E+01 0.78011465E+02 1.665927 1.565633 -0.896284 2.461760 0.999098 3.143235 8.136266 0.559460 1.135782 -0.746040 -0.040314 0.014414 0.010218 0.044016 -0.001164 -0.000825 0.007261 0.025298 -0.035489 -0.016977 -0.001688 0.018664 1.714660 1.983118 -0.301549 -0.213762 1.667089 0.246959 1.493772 -0.000002 27 H 25.331515 20.148976 14.283149 0.124692 1.104325 0.78362916E+01 0.74972375E+02 1.636476 1.539308 -0.925985 2.446202 0.998976 3.152196 8.144296 0.564604 1.133892 -0.745920 -0.036785 -0.015811 -0.011208 0.041578 0.001499 0.001063 0.004832 0.026530 -0.033313 -0.014530 -0.004433 0.018963 1.693197 1.864931 0.301881 0.213997 1.712460 0.299598 1.502201 -0.000001 28 H 29.381474 20.299373 14.389762 0.127716 1.134563 0.80931380E+01 0.78011551E+02 1.665928 1.565634 -0.896285 2.461759 0.999098 3.143236 8.136270 0.559460 1.135782 -0.746039 0.040314 -0.014414 -0.010218 0.044016 -0.001164 -0.000825 0.007261 0.025298 -0.035489 -0.016977 -0.001688 0.018664 1.714661 1.983120 -0.301549 -0.213762 1.667090 0.246959 1.493773 -0.000002 29 H 30.046561 17.462777 6.628030 0.124690 1.104292 0.78359723E+01 0.74968246E+02 1.636409 1.539249 -0.925975 2.446204 0.998976 3.152171 8.144063 0.564632 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0.78005991E+02 1.665848 1.565565 -0.896247 2.461778 0.999098 3.143210 8.136039 0.559489 1.135743 -0.746049 0.007432 0.042163 -0.010217 0.044016 0.010288 0.005901 -0.004311 -0.014903 -0.035491 -0.016978 -0.001688 0.018666 1.714576 1.485065 -0.017839 0.108756 2.164956 -0.307956 1.493706 -0.000002 33 C 9.063893 9.285063 8.089079 -0.093688 37.915071 0.45425123E+03 0.10773329E+05 9.881838 7.147628 0.031845 1.980314 0.999470 29.351826 84.140974 0.612341 0.421754 -1.063172 -0.004337 0.018994 -0.008434 0.021230 0.003708 0.004529 -0.024563 -0.024723 0.018638 -0.022055 -0.010293 0.032347 13.068211 5.379424 -0.003375 -0.188252 18.026225 7.097774 15.798984 -0.000000 34 C 13.790038 2.575327 6.082952 -0.093689 37.915501 0.45425679E+03 0.10773504E+05 9.881968 7.147718 0.031881 1.980325 0.999470 29.351899 84.141620 0.612331 0.421759 -1.063168 -0.003601 -0.002945 0.020715 0.021231 -0.000061 -0.014846 0.010765 0.012859 0.072799 -0.022055 -0.010290 0.032345 13.068401 16.625022 -6.585419 5.448933 9.233098 -3.036227 13.347083 -0.000001 35 C 12.554396 8.718594 0.415941 -0.093691 37.915258 0.45425391E+03 0.10773407E+05 9.881879 7.147659 0.031869 1.980320 0.999470 29.351863 84.141113 0.612338 0.421755 -1.063172 0.014356 -0.012321 -0.009636 0.021231 -0.020917 -0.001922 0.006690 -0.007823 -0.061779 -0.022056 -0.010291 0.032347 13.068273 14.924444 3.929777 -7.145473 12.699140 -5.157140 11.581235 -0.000001 36 C 23.892672 17.903409 6.926847 -0.093691 37.915272 0.45425409E+03 0.10773413E+05 9.881882 7.147661 0.031869 1.980320 0.999470 29.351865 84.141124 0.612338 0.421755 -1.063172 -0.014356 0.013172 0.008436 0.021231 -0.008740 -0.019101 0.016096 0.018983 0.018637 -0.022056 -0.010290 0.032347 13.068278 14.924453 -5.441239 6.074038 8.481292 -3.677086 15.799088 -0.000000 37 C 27.383175 10.475530 8.932974 -0.093688 37.915069 0.45425104E+03 0.10773323E+05 9.881837 7.147626 0.031845 1.980314 0.999470 29.351827 84.140976 0.612341 0.421754 -1.063173 0.004338 0.001669 -0.020715 0.021230 0.005501 0.001999 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9.063893 10.707161 6.082952 -0.093688 37.915083 0.45425117E+03 0.10773328E+05 9.881840 7.147628 0.031844 1.980313 0.999470 29.351832 84.141005 0.612341 0.421754 -1.063172 -0.004337 -0.001669 0.020715 0.021230 0.005501 0.001999 -0.018227 -0.006666 0.072810 -0.022055 -0.010293 0.032347 13.068216 5.379425 -0.178751 0.059148 20.478317 6.237338 13.346906 -0.000000 44 C 13.790038 6.592541 0.415941 -0.093689 37.915466 0.45425654E+03 0.10773497E+05 9.881962 7.147716 0.031881 1.980325 0.999470 29.351898 84.141615 0.612331 0.421759 -1.063168 -0.003601 0.018571 -0.009638 0.021231 -0.014029 0.004858 -0.004977 -0.032001 -0.061781 -0.022055 -0.010291 0.032345 13.068390 16.625002 2.961080 -8.018128 10.998826 -3.655824 11.581341 -0.000000 45 C 6.584183 6.794337 1.671273 0.584981 27.979913 0.27476753E+03 0.57872169E+04 8.459190 5.820156 0.055675 2.063653 0.999461 22.498900 62.182315 0.629023 0.462312 -1.031814 0.046300 -0.023252 0.036676 0.063478 -0.002796 -0.080558 0.039604 -0.014612 0.123129 -0.086679 -0.017878 0.104557 11.594618 14.062793 -2.334395 6.623582 10.745884 -3.580753 9.975175 0.000002 46 C 5.501176 7.349630 0.809358 -0.018169 41.368513 0.44166356E+03 0.10334054E+05 10.385803 6.954754 -0.043902 1.989398 0.999178 27.267114 76.006617 0.637417 0.410680 -1.077249 -0.037880 0.010573 -0.027043 0.047728 0.002030 -0.000459 -0.003577 -0.013350 -0.012233 -0.005049 -0.004894 0.009943 15.001897 18.859634 -4.233333 9.729157 12.854399 -5.196685 13.291658 -0.000000 47 C 5.658076 8.673446 0.441468 -0.110187 35.819306 0.42548949E+03 0.99539595E+04 9.524681 6.925973 0.016464 1.975821 0.999584 29.259636 84.031256 0.619291 0.422770 -1.059711 -0.016453 -0.001827 -0.009493 0.019083 0.024007 0.001226 0.011501 0.006295 -0.031591 -0.024011 -0.007251 0.031261 12.370759 14.095766 -3.497437 6.759692 12.120703 -4.613005 10.895808 -0.000000 48 C 4.370831 6.593691 0.378401 -0.095935 36.249379 0.43342364E+03 0.10171538E+05 9.570683 6.982640 0.035888 1.984484 0.999528 29.116849 83.351389 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35.819297 0.42548933E+03 0.99539544E+04 9.524678 6.925971 0.016464 1.975821 0.999584 29.259631 84.031227 0.619292 0.422770 -1.059711 -0.016453 -0.009563 0.001420 0.019083 0.009105 0.022247 0.012931 0.010370 -0.019366 -0.024011 -0.007250 0.031261 12.370757 14.095757 5.220359 -5.538350 8.147596 -3.218836 14.868916 -0.000000 52 C 4.370831 2.540285 6.096466 -0.095935 36.249375 0.43342368E+03 0.10171540E+05 9.570683 6.982641 0.035888 1.984484 0.999528 29.116847 83.351380 0.618691 0.421850 -1.061849 -0.000369 -0.000217 0.021160 0.021164 0.006828 0.016462 0.009570 0.007777 0.078783 -0.020988 -0.014228 0.035216 12.313352 15.156263 5.812486 -4.686264 8.533427 -2.723610 13.250367 -0.000001 53 C 9.162753 2.357634 1.671273 0.584977 27.979895 0.27476769E+03 0.57872170E+04 8.459150 5.820133 0.055772 2.063684 0.999460 22.498954 62.182302 0.629029 0.462308 -1.031817 0.002715 0.051737 0.036676 0.063476 -0.007710 -0.005466 -0.089595 0.002641 0.123116 -0.086676 -0.017875 0.104551 11.594555 9.550526 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12.644603 5.174959 9.012793 0.000001 100 O 10.268524 2.834244 2.009131 -0.516529 33.129214 0.43436139E+03 0.98685782E+04 8.111479 6.314799 0.509570 2.234858 0.998147 26.061398 65.917829 0.783075 0.344270 -1.154604 -0.011084 -0.017128 -0.012142 0.023741 0.045096 0.031968 -0.031346 0.017852 0.026145 -0.074264 0.030935 0.043329 10.223644 9.698714 4.446160 3.151781 12.280562 5.113824 8.691657 0.000001 101 O 28.480781 18.342092 13.002290 -0.566681 35.851504 0.49637378E+03 0.11644068E+05 8.533292 6.735444 0.565103 2.230718 0.998392 27.240501 69.697436 0.761825 0.342732 -1.157486 -0.001807 0.014294 0.010133 0.017614 -0.061359 -0.043496 -0.013324 0.066469 -0.047768 -0.081008 -0.006478 0.087486 10.661744 10.327837 -4.665109 -3.306990 12.644603 5.174960 9.012793 0.000001 102 O 26.178544 18.348447 13.006795 -0.516529 33.129217 0.43436142E+03 0.98685791E+04 8.111480 6.314799 0.509570 2.234858 0.998147 26.061399 65.917832 0.783075 0.344270 -1.154604 0.011084 0.017128 0.012142 0.023741 0.045096 0.031968 -0.031346 0.017852 0.026145 -0.074264 0.030935 0.043329 10.223644 9.698715 4.446160 3.151782 12.280562 5.113825 8.691657 0.000001 103 O 30.035507 17.456353 10.478113 -0.566678 35.851415 0.49637245E+03 0.11644029E+05 8.533281 6.735436 0.565060 2.230706 0.998392 27.240448 69.697279 0.761825 0.342732 -1.157486 0.011526 0.006700 -0.011514 0.017616 -0.032138 0.008416 0.004893 -0.036622 0.260759 -0.081012 -0.006472 0.087484 10.661729 8.063891 1.580553 -4.131723 6.262982 -2.401312 17.658313 0.000001 104 O 28.901395 16.797217 8.586106 -0.516527 33.128893 0.43435729E+03 0.98684575E+04 8.111406 6.314753 0.509517 2.234840 0.998147 26.061357 65.917537 0.783082 0.344268 -1.154606 0.020372 0.011838 -0.002933 0.023743 -0.000613 0.032725 0.019023 -0.000699 -0.181395 -0.074269 0.030938 0.043331 10.223531 15.472391 6.047782 -0.896288 8.581460 -0.520913 6.616742 0.000001 105 O 30.035507 15.667021 13.002290 -0.566678 35.851410 0.49637235E+03 0.11644026E+05 8.533280 6.735436 0.565061 2.230706 0.998392 27.240446 69.697273 0.761825 0.342732 -1.157486 0.011526 -0.008646 0.010135 0.017616 -0.002700 -0.033111 -0.031193 -0.139461 -0.047761 -0.081012 -0.006472 0.087484 10.661727 8.063891 -3.375328 2.859448 14.908513 -5.435050 9.012779 0.000001 106 O 28.901395 13.663492 13.006795 -0.516527 33.128891 0.43435718E+03 0.98684545E+04 8.111406 6.314752 0.509517 2.234840 0.998147 26.061358 65.917540 0.783082 0.344268 -1.154606 0.020372 0.001152 0.012141 0.023743 0.030676 -0.011413 0.043297 0.068480 0.026141 -0.074269 0.030938 0.043331 10.223530 15.472392 1.156744 6.003409 6.506640 0.207146 8.691559 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000016 The total net atomic charge of the unit cell is 0.000003 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= 867297 The rms potential error without charges in kcal/mol is= 2.43317 The rms potential error with partial charges in kcal/mol is= 0.86416 The RRMSE value at monopole order= 0.35516 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.87011 The RRMSE value at monopole order with cloud penetration is= 0.35760 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25461 The RRMSE value at dipole order= 0.10464 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24928 The RRMSE value at dipole order with cloud penetration= 0.10245 ****************************************************** 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.