148 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.256200 0.000000 0.000000 }, { 0.000000 13.174400 0.000000 }, { 0.000000 0.000000 20.396500 }] Zn 7.622474 12.890755 9.540463 1.092005 Zn 10.013516 0.949216 7.329278 0.928348 Zn 9.261826 0.283645 19.738713 1.092004 Zn 6.870784 12.225184 17.527528 0.928349 Zn 3.633726 6.303555 0.657787 1.092005 Zn 1.242684 7.536416 2.868972 0.928350 Zn 1.994374 6.870845 10.856037 1.092007 Zn 4.385416 5.637984 13.067222 0.928349 H 7.083527 3.877226 5.912945 0.150164 H 6.171774 3.615055 9.857628 0.130751 H 4.518239 6.556899 7.567102 0.137314 H 4.051106 6.887576 5.288812 0.079420 H 5.052908 7.309157 4.116014 0.072698 H 7.514639 7.240650 4.383208 0.136188 H 10.086681 10.260223 5.284733 0.137585 H 6.327110 10.252318 6.849145 0.135271 H 9.800773 9.297174 16.111195 0.150164 H 10.712526 9.559345 20.055878 0.130751 H 1.109861 6.617501 17.765351 0.137314 H 1.576994 6.286824 15.487062 0.079420 H 0.575192 5.865243 14.314264 0.072698 H 9.369661 5.933750 14.581458 0.136188 H 6.797619 2.914177 15.482983 0.137585 H 10.557190 2.922082 17.047395 0.135270 H 4.172673 10.464426 4.285305 0.150164 H 5.084426 10.202255 0.340622 0.130752 H 6.737961 -0.030301 2.631148 0.137315 H 7.205094 0.300376 4.909438 0.079420 H 6.203292 0.721957 6.082236 0.072698 H 3.741561 0.653450 5.815042 0.136187 H 1.169519 3.673023 4.913517 0.137585 H 4.929090 3.665118 3.349105 0.135271 H 1.455427 2.709974 14.483555 0.150164 H 0.543674 2.972145 10.538872 0.130752 H 10.146339 0.030301 12.829398 0.137314 H 9.679206 12.874024 15.107688 0.079420 H 10.681008 12.452443 16.280486 0.072698 H 1.886539 12.520950 16.013292 0.136188 H 4.458581 9.501377 15.111767 0.137585 H 0.699010 9.509282 13.547355 0.135271 C 5.787938 5.318505 6.558699 0.272319 C 6.615269 4.202634 6.671899 -0.194249 C 6.751469 3.563675 7.902624 -0.011769 C 6.081725 4.052445 9.020148 -0.138911 C 5.281409 5.184126 8.906948 -0.001501 C 5.101310 5.811228 7.655418 -0.229561 C 7.651965 2.363487 8.035201 0.608775 C 4.638680 5.750626 10.139100 0.640062 C 5.001130 7.061478 5.073221 0.164526 C 6.725580 8.655581 5.625559 0.264903 C 7.701492 8.050876 4.843557 -0.233371 C 8.963312 8.648994 4.740555 0.021240 C 9.235712 9.849181 5.383860 -0.145961 C 8.255297 10.449934 6.175856 -0.028151 C 6.994603 9.850499 6.304354 -0.217068 C 10.046159 7.933624 3.954677 0.572026 C 8.526572 11.712042 6.929099 0.617329 C 11.096362 7.855895 16.756949 0.272320 C 10.269031 8.971766 16.870149 -0.194249 C 10.132831 9.610725 18.100874 -0.011768 C 10.802575 9.121955 19.218398 -0.138912 C 0.346691 7.990274 19.105198 -0.001501 C 0.526790 7.363172 17.853668 -0.229561 C 9.232335 10.810913 18.233451 0.608775 C 0.989420 7.423774 20.337350 0.640062 C 0.626970 6.112922 15.271471 0.164527 C 10.158720 4.518819 15.823809 0.264903 C 9.182808 5.123524 15.041807 -0.233371 C 7.920988 4.525406 14.938805 0.021240 C 7.648588 3.325219 15.582110 -0.145961 C 8.629003 2.724466 16.374106 -0.028151 C 9.889697 3.323901 16.502604 -0.217068 C 6.838142 5.240776 14.152927 0.572023 C 8.357729 1.462358 17.127349 0.617329 C 5.468262 11.905705 3.639551 0.272320 C 4.640931 10.789834 3.526351 -0.194249 C 4.504731 10.150875 2.295626 -0.011769 C 5.174475 10.639645 1.178102 -0.138912 C 5.974791 11.771326 1.291302 -0.001501 C 6.154890 12.398428 2.542832 -0.229561 C 3.604235 8.950687 2.163049 0.608775 C 6.617520 12.337826 0.059150 0.640062 C 6.255070 0.474278 5.125029 0.164526 C 4.530621 2.068381 4.572691 0.264903 C 3.554708 1.463676 5.354693 -0.233372 C 2.292888 2.061794 5.457695 0.021242 C 2.020488 3.261981 4.814390 -0.145961 C 3.000903 3.862734 4.022394 -0.028151 C 4.261597 3.263299 3.893896 -0.217068 C 1.210042 1.346424 6.243573 0.572022 C 2.729629 5.124842 3.269151 0.617330 C 0.159838 1.268695 13.837801 0.272320 C 0.987169 2.384566 13.724601 -0.194249 C 1.123369 3.023525 12.493876 -0.011769 C 0.453625 2.534755 11.376352 -0.138912 C 10.909509 1.403074 11.489552 -0.001501 C 10.729410 0.775972 12.741082 -0.229561 C 2.023865 4.223713 12.361299 0.608775 C 10.266780 0.836574 10.257400 0.640063 C 10.629230 12.700122 15.323279 0.164527 C 1.097480 11.106019 14.770941 0.264903 C 2.073392 11.710724 15.552943 -0.233372 C 3.335212 11.112606 15.655945 0.021241 C 3.607612 9.912419 15.012640 -0.145961 C 2.627197 9.311666 14.220644 -0.028151 C 1.366503 9.911101 14.092146 -0.217068 C 4.418058 11.827976 16.441823 0.572022 C 2.898472 8.049558 13.467401 0.617329 O 8.407256 2.084585 7.052702 -0.517483 O 7.600186 1.725188 9.124374 -0.606615 O 4.999104 5.265281 11.236024 -0.511799 O 3.797842 6.691278 9.986942 -0.613356 O 5.749442 5.867746 5.282286 -0.233714 O 5.458582 8.147049 5.854407 -0.236281 O 9.792781 6.881384 3.370726 -0.543061 O 11.208361 8.478517 3.992003 -0.572600 O 9.624164 12.298829 6.710449 -0.508967 O 7.630128 12.104639 7.725582 -0.616509 O 8.477044 11.089815 17.250952 -0.517483 O 9.284114 11.449212 19.322624 -0.606615 O 0.628996 7.909119 1.037774 -0.511799 O 1.830258 6.483122 20.185192 -0.613355 O 11.134858 7.306654 15.480536 -0.233714 O 0.169518 5.027351 16.052657 -0.236281 O 7.091519 6.293016 13.568976 -0.543059 O 5.675939 4.695883 14.190253 -0.572600 O 7.260136 0.875571 16.908698 -0.508967 O 9.254172 1.069761 17.923832 -0.616509 O 2.848944 8.671785 3.145548 -0.517483 O 3.656014 8.312388 1.073876 -0.606615 O 6.257096 11.852481 19.358726 -0.511800 O 7.458358 0.104078 0.211308 -0.613355 O 5.506758 12.454946 4.915964 -0.233714 O 5.797618 1.559849 4.343843 -0.236281 O 1.463419 0.294184 6.827524 -0.543055 O 0.047839 1.891317 6.206247 -0.572601 O 1.632036 5.711629 3.487801 -0.508967 O 3.626072 5.517439 2.472668 -0.616509 O 2.779156 4.502615 13.343798 -0.517483 O 1.972086 4.862012 11.272126 -0.606616 O 10.627204 1.321919 9.160476 -0.511800 O 9.425942 13.070322 10.409558 -0.613356 O 0.121342 0.719454 15.114214 -0.233714 O 11.086682 11.614551 14.542093 -0.236281 O 4.164681 12.880216 17.025774 -0.543057 O 5.580261 11.283083 16.404497 -0.572600 O 3.996064 7.462771 13.686052 -0.508967 O 2.002028 7.656961 12.670918 -0.616509 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 7.622474 12.890755 9.540463 1.092005 60.655344 0.12158166E+04 0.34791694E+05 12.928533 11.643638 0.341631 2.015148 0.999575 40.854160 106.320135 0.511868 0.418158 -1.129465 -0.122992 -0.051654 0.104595 0.169515 0.020733 -0.041801 -0.026252 0.057792 -0.014324 -0.044970 -0.024437 0.069407 14.088838 11.959964 1.192774 2.476880 14.330842 2.330940 15.975708 0.000079 2 Zn 10.013516 0.949216 7.329278 0.928348 93.449799 0.18276889E+04 0.57919935E+05 17.176231 14.244887 0.051262 1.888989 0.998286 45.617566 124.987223 0.464230 0.416339 -1.130541 0.037405 0.028052 -0.033535 0.057538 -0.033126 0.050246 0.023620 -0.077274 0.021913 -0.087040 0.037978 0.049062 20.635160 25.834368 2.740130 -1.037908 16.992597 2.900397 19.078516 -0.000002 3 Zn 9.261826 0.283645 19.738713 1.092004 60.655543 0.12158215E+04 0.34791870E+05 12.928566 11.643666 0.341627 2.015147 0.999575 40.854197 106.320317 0.511867 0.418159 -1.129464 0.122992 0.051654 0.104595 0.169515 0.020732 0.041800 0.026252 0.057791 -0.014324 -0.044970 -0.024436 0.069406 14.088876 11.959996 1.192779 -2.476889 14.330882 -2.330948 15.975751 0.000092 4 Zn 6.870784 12.225184 17.527528 0.928349 93.449797 0.18276890E+04 0.57919941E+05 17.176231 14.244887 0.051262 1.888989 0.998286 45.617567 124.987229 0.464230 0.416339 -1.130541 -0.037405 -0.028052 -0.033535 0.057539 -0.033126 -0.050246 -0.023620 -0.077275 0.021914 -0.087040 0.037978 0.049062 20.635160 25.834369 2.740127 1.037908 16.992594 -2.900398 19.078517 -0.000002 5 Zn 3.633726 6.303555 0.657787 1.092005 60.655554 0.12158215E+04 0.34791870E+05 12.928561 11.643660 0.341627 2.015146 0.999575 40.854233 106.320387 0.511868 0.418158 -1.129465 0.122991 -0.051653 -0.104594 0.169513 -0.020732 -0.041800 0.026251 0.057792 -0.014325 -0.044970 -0.024436 0.069406 14.088872 11.959994 -1.192779 2.476891 14.330874 -2.330951 15.975748 0.000094 6 Zn 1.242684 7.536416 2.868972 0.928350 93.449724 0.18276871E+04 0.57919864E+05 17.176223 14.244881 0.051262 1.888989 0.998286 45.617544 124.987151 0.464230 0.416339 -1.130541 -0.037406 0.028052 0.033535 0.057539 0.033125 0.050246 -0.023620 -0.077275 0.021914 -0.087040 0.037978 0.049062 20.635151 25.834357 -2.740130 -1.037910 16.992592 -2.900395 19.078504 -0.000003 7 Zn 1.994374 6.870845 10.856037 1.092007 60.655085 0.12158098E+04 0.34791445E+05 12.928483 11.643593 0.341636 2.015150 0.999575 40.854134 106.319929 0.511870 0.418157 -1.129465 -0.122992 0.051654 -0.104595 0.169515 -0.020733 0.041801 -0.026252 0.057793 -0.014326 -0.044971 -0.024437 0.069408 14.088784 11.959922 -1.192768 -2.476873 14.330784 2.330931 15.975646 0.000081 8 Zn 4.385416 5.637984 13.067222 0.928349 93.449762 0.18276882E+04 0.57919910E+05 17.176228 14.244886 0.051262 1.888989 0.998286 45.617554 124.987191 0.464230 0.416339 -1.130541 0.037406 -0.028052 0.033535 0.057539 0.033126 -0.050246 0.023620 -0.077275 0.021914 -0.087040 0.037978 0.049062 20.635156 25.834356 -2.740128 1.037904 16.992597 2.900399 19.078515 -0.000003 9 H 7.083527 3.877226 5.912945 0.150164 1.175240 0.90498352E+01 0.91493936E+02 1.843987 1.765252 -1.183556 2.344248 0.995640 3.427969 9.693091 0.469192 1.291231 -0.708363 0.021840 -0.010239 -0.032695 0.040629 -0.002331 -0.011257 0.000764 0.004889 0.034148 -0.010575 -0.007041 0.017617 1.870104 1.735036 -0.227052 -0.229408 1.842773 0.224495 2.032503 -0.000000 10 H 6.171774 3.615055 9.857628 0.130751 1.155303 0.87241192E+01 0.86776740E+02 1.756464 1.679327 -1.228088 2.300390 0.995977 3.452202 9.460037 0.507977 1.212217 -0.724773 0.005826 -0.019353 0.039032 0.043955 -0.001219 0.001309 -0.011416 0.002381 0.031595 -0.012223 -0.004188 0.016411 1.776383 1.486137 -0.183550 -0.000252 1.653291 -0.232504 2.189721 -0.000001 11 H 4.518239 6.556899 7.567102 0.137314 1.201684 0.92993648E+01 0.94439109E+02 1.832397 1.754708 -1.427693 2.207254 0.993816 3.619694 10.180850 0.485758 1.241617 -0.716995 -0.024956 0.030219 0.000303 0.039193 -0.015236 0.005218 -0.000289 -0.002087 -0.004845 -0.015442 -0.001425 0.016867 1.861404 1.710059 -0.363161 -0.024739 2.050456 -0.232404 1.823696 0.000002 12 H 4.051106 6.887576 5.288812 0.079420 1.420923 0.11315639E+02 0.12060019E+03 2.080051 1.955792 -1.038103 2.381703 0.995382 3.764060 10.818221 0.453356 1.267645 -0.713838 -0.050801 -0.010762 0.008820 0.052672 0.001762 -0.005525 0.003502 0.010899 -0.022618 -0.010830 -0.000086 0.010916 2.169869 2.835363 0.370232 0.026210 1.870602 -0.150644 1.803643 0.000001 13 H 5.052908 7.309157 4.116014 0.072698 1.367568 0.10691682E+02 0.11332435E+03 2.074184 1.932095 -1.288762 2.256840 0.992538 4.025323 11.868824 0.441354 1.309309 -0.701976 0.001473 0.016162 -0.048440 0.051086 -0.001762 -0.004426 -0.002475 -0.009616 0.025308 -0.010562 0.000629 0.009933 2.186618 1.785586 0.052844 0.264233 1.956460 -0.524089 2.817809 0.000004 14 H 7.514639 7.240650 4.383208 0.136188 1.241661 0.96912248E+01 0.99861887E+02 1.899668 1.811388 -1.497006 2.169534 0.993737 3.763349 10.810904 0.468177 1.269625 -0.709991 -0.002304 -0.032201 -0.019357 0.037641 0.001774 0.007058 0.010009 -0.005253 -0.002572 -0.011495 -0.002094 0.013589 1.937376 1.887014 0.324840 -0.027234 2.281597 0.280623 1.643519 0.000003 15 H 10.086681 10.260223 5.284733 0.137585 1.205661 0.91095088E+01 0.91710032E+02 1.818069 1.725117 -1.309385 2.268722 0.995197 3.484661 9.646358 0.496604 1.225106 -0.721949 0.038975 0.018859 -0.004719 0.043554 0.012594 -0.001389 -0.000641 0.012983 -0.021025 -0.010673 -0.007093 0.017766 1.845679 2.257088 0.272006 -0.146884 1.774378 0.115642 1.505571 -0.000007 16 H 6.327110 10.252318 6.849145 0.135271 1.291816 0.10178205E+02 0.10532342E+03 1.913486 1.832169 -1.309505 2.270640 0.994018 3.536694 9.917444 0.478588 1.236776 -0.720426 -0.030774 0.017520 0.022831 0.042134 -0.002887 -0.013490 0.005811 0.018186 -0.013509 -0.014225 -0.005934 0.020159 1.935508 1.970107 -0.176023 -0.253078 1.991899 0.276472 1.844519 0.000004 17 H 9.800773 9.297174 16.111195 0.150164 1.175241 0.90498408E+01 0.91493995E+02 1.843987 1.765252 -1.183556 2.344248 0.995640 3.427970 9.693090 0.469192 1.291230 -0.708363 -0.021840 0.010239 -0.032695 0.040629 -0.002331 0.011257 -0.000764 0.004889 0.034148 -0.010575 -0.007041 0.017617 1.870103 1.735035 -0.227052 0.229408 1.842773 -0.224495 2.032502 -0.000000 18 H 10.712526 9.559345 20.055878 0.130751 1.155303 0.87241223E+01 0.86776792E+02 1.756465 1.679328 -1.228088 2.300390 0.995977 3.452203 9.460046 0.507976 1.212218 -0.724772 -0.005826 0.019353 0.039032 0.043955 -0.001219 -0.001309 0.011416 0.002381 0.031595 -0.012223 -0.004188 0.016411 1.776384 1.486139 -0.183550 0.000252 1.653292 0.232504 2.189723 -0.000000 19 H 1.109861 6.617501 17.765351 0.137314 1.201683 0.92993583E+01 0.94439029E+02 1.832397 1.754707 -1.427693 2.207254 0.993816 3.619693 10.180847 0.485758 1.241617 -0.716995 0.024956 -0.030219 0.000303 0.039193 -0.015236 -0.005218 0.000289 -0.002087 -0.004845 -0.015442 -0.001425 0.016867 1.861403 1.710059 -0.363161 0.024738 2.050456 0.232405 1.823696 0.000003 20 H 1.576994 6.286824 15.487062 0.079420 1.420922 0.11315634E+02 0.12060012E+03 2.080050 1.955791 -1.038102 2.381703 0.995382 3.764059 10.818215 0.453357 1.267644 -0.713838 0.050801 0.010762 0.008820 0.052672 0.001762 0.005525 -0.003502 0.010899 -0.022619 -0.010830 -0.000086 0.010916 2.169868 2.835361 0.370232 -0.026210 1.870601 0.150644 1.803642 0.000001 21 H 0.575192 5.865243 14.314264 0.072698 1.367568 0.10691681E+02 0.11332435E+03 2.074184 1.932095 -1.288761 2.256840 0.992538 4.025322 11.868821 0.441354 1.309309 -0.701976 -0.001473 -0.016162 -0.048440 0.051086 -0.001762 0.004426 0.002475 -0.009616 0.025308 -0.010562 0.000629 0.009933 2.186619 1.785586 0.052844 -0.264233 1.956460 0.524089 2.817810 0.000004 22 H 9.369661 5.933750 14.581458 0.136188 1.241662 0.96912323E+01 0.99861979E+02 1.899668 1.811388 -1.497007 2.169534 0.993737 3.763349 10.810903 0.468177 1.269624 -0.709991 0.002304 0.032201 -0.019357 0.037641 0.001774 -0.007058 -0.010009 -0.005253 -0.002572 -0.011495 -0.002094 0.013589 1.937377 1.887014 0.324840 0.027234 2.281597 -0.280623 1.643519 0.000003 23 H 6.797619 2.914177 15.482983 0.137585 1.205660 0.91095001E+01 0.91709917E+02 1.818068 1.725116 -1.309385 2.268722 0.995197 3.484659 9.646349 0.496605 1.225105 -0.721949 -0.038975 -0.018859 -0.004719 0.043554 0.012594 0.001389 0.000641 0.012983 -0.021026 -0.010673 -0.007093 0.017766 1.845678 2.257086 0.272006 0.146884 1.774377 -0.115641 1.505570 -0.000007 24 H 10.557190 2.922082 17.047395 0.135270 1.291816 0.10178206E+02 0.10532343E+03 1.913486 1.832169 -1.309506 2.270640 0.994018 3.536695 9.917446 0.478588 1.236776 -0.720426 0.030774 -0.017520 0.022831 0.042134 -0.002887 0.013490 -0.005811 0.018186 -0.013509 -0.014225 -0.005934 0.020159 1.935508 1.970107 -0.176023 0.253078 1.991899 -0.276472 1.844519 0.000005 25 H 4.172673 10.464426 4.285305 0.150164 1.175240 0.90498353E+01 0.91493936E+02 1.843987 1.765252 -1.183555 2.344248 0.995640 3.427969 9.693091 0.469192 1.291231 -0.708363 -0.021840 -0.010239 0.032695 0.040629 0.002331 -0.011257 -0.000764 0.004889 0.034148 -0.010575 -0.007041 0.017617 1.870104 1.735036 0.227052 -0.229408 1.842773 -0.224495 2.032503 -0.000000 26 H 5.084426 10.202255 0.340622 0.130752 1.155301 0.87241043E+01 0.86776551E+02 1.756462 1.679325 -1.228086 2.300391 0.995977 3.452200 9.460028 0.507978 1.212216 -0.724773 -0.005826 -0.019353 -0.039032 0.043955 0.001219 0.001309 0.011416 0.002381 0.031595 -0.012223 -0.004188 0.016411 1.776381 1.486136 0.183550 -0.000252 1.653289 0.232503 2.189717 -0.000000 27 H 6.737961 -0.030301 2.631148 0.137315 1.201682 0.92993429E+01 0.94438818E+02 1.832394 1.754705 -1.427692 2.207254 0.993816 3.619689 10.180828 0.485759 1.241616 -0.716995 0.024956 0.030219 -0.000303 0.039193 0.015236 0.005218 0.000289 -0.002087 -0.004845 -0.015442 -0.001425 0.016867 1.861400 1.710057 0.363160 -0.024739 2.050452 0.232403 1.823692 0.000002 28 H 7.205094 0.300376 4.909438 0.079420 1.420921 0.11315626E+02 0.12060001E+03 2.080049 1.955791 -1.038101 2.381704 0.995382 3.764057 10.818208 0.453357 1.267644 -0.713838 0.050801 -0.010762 -0.008820 0.052672 -0.001762 -0.005525 -0.003502 0.010899 -0.022619 -0.010830 -0.000086 0.010916 2.169867 2.835360 -0.370232 0.026210 1.870601 0.150644 1.803641 0.000001 29 H 6.203292 0.721957 6.082236 0.072698 1.367568 0.10691679E+02 0.11332431E+03 2.074183 1.932094 -1.288761 2.256840 0.992538 4.025322 11.868820 0.441354 1.309309 -0.701976 -0.001473 0.016162 0.048440 0.051086 0.001762 -0.004426 0.002475 -0.009616 0.025308 -0.010562 0.000629 0.009933 2.186618 1.785586 -0.052844 0.264233 1.956459 0.524089 2.817809 0.000005 30 H 3.741561 0.653450 5.815042 0.136187 1.241660 0.96912162E+01 0.99861791E+02 1.899669 1.811388 -1.497005 2.169535 0.993737 3.763347 10.810903 0.468176 1.269627 -0.709991 0.002303 -0.032201 0.019357 0.037641 -0.001774 0.007058 -0.010009 -0.005253 -0.002572 -0.011495 -0.002094 0.013589 1.937377 1.887014 -0.324840 -0.027234 2.281597 -0.280623 1.643519 0.000004 31 H 1.169519 3.673023 4.913517 0.137585 1.205660 0.91095002E+01 0.91709924E+02 1.818068 1.725117 -1.309386 2.268721 0.995197 3.484659 9.646351 0.496605 1.225106 -0.721949 -0.038975 0.018858 0.004719 0.043554 -0.012594 -0.001389 0.000641 0.012983 -0.021026 -0.010673 -0.007093 0.017766 1.845678 2.257087 -0.272006 -0.146884 1.774377 -0.115641 1.505571 -0.000007 32 H 4.929090 3.665118 3.349105 0.135271 1.291814 0.10178190E+02 0.10532322E+03 1.913484 1.832167 -1.309505 2.270640 0.994018 3.536693 9.917437 0.478588 1.236775 -0.720427 0.030774 0.017520 -0.022831 0.042134 0.002887 -0.013490 -0.005811 0.018186 -0.013509 -0.014225 -0.005934 0.020159 1.935506 1.970104 0.176022 -0.253077 1.991897 -0.276472 1.844517 0.000004 33 H 1.455427 2.709974 14.483555 0.150164 1.175240 0.90498322E+01 0.91493894E+02 1.843987 1.765251 -1.183555 2.344248 0.995640 3.427969 9.693089 0.469192 1.291231 -0.708363 0.021840 0.010239 0.032695 0.040629 0.002331 0.011257 0.000764 0.004889 0.034148 -0.010575 -0.007041 0.017617 1.870103 1.735035 0.227052 0.229408 1.842773 0.224495 2.032502 -0.000000 34 H 0.543674 2.972145 10.538872 0.130752 1.155301 0.87240985E+01 0.86776476E+02 1.756461 1.679325 -1.228085 2.300391 0.995977 3.452198 9.460021 0.507978 1.212216 -0.724773 0.005826 0.019353 -0.039032 0.043955 0.001219 -0.001309 -0.011416 0.002381 0.031595 -0.012223 -0.004188 0.016411 1.776380 1.486135 0.183550 0.000252 1.653288 -0.232503 2.189717 -0.000000 35 H 10.146339 0.030301 12.829398 0.137314 1.201683 0.92993494E+01 0.94438905E+02 1.832395 1.754706 -1.427692 2.207254 0.993816 3.619690 10.180833 0.485758 1.241616 -0.716995 -0.024956 -0.030219 -0.000303 0.039193 0.015236 -0.005218 -0.000289 -0.002087 -0.004845 -0.015442 -0.001425 0.016867 1.861402 1.710058 0.363160 0.024739 2.050454 -0.232404 1.823694 0.000002 36 H 9.679206 12.874024 15.107688 0.079420 1.420922 0.11315633E+02 0.12060010E+03 2.080050 1.955791 -1.038102 2.381703 0.995382 3.764058 10.818212 0.453356 1.267644 -0.713838 -0.050801 0.010762 -0.008820 0.052672 -0.001762 0.005525 0.003502 0.010899 -0.022618 -0.010830 -0.000086 0.010916 2.169868 2.835361 -0.370232 -0.026210 1.870601 -0.150644 1.803642 0.000001 37 H 10.681008 12.452443 16.280486 0.072698 1.367568 0.10691676E+02 0.11332429E+03 2.074183 1.932094 -1.288761 2.256840 0.992538 4.025322 11.868821 0.441354 1.309309 -0.701976 0.001473 -0.016162 0.048440 0.051086 0.001762 0.004426 -0.002475 -0.009616 0.025308 -0.010562 0.000629 0.009933 2.186618 1.785586 -0.052844 -0.264233 1.956459 -0.524089 2.817809 0.000005 38 H 1.886539 12.520950 16.013292 0.136188 1.241662 0.96912301E+01 0.99861971E+02 1.899670 1.811389 -1.497007 2.169534 0.993737 3.763350 10.810914 0.468176 1.269626 -0.709991 -0.002304 0.032201 0.019357 0.037641 -0.001774 -0.007058 0.010009 -0.005253 -0.002572 -0.011495 -0.002094 0.013589 1.937378 1.887016 -0.324840 0.027234 2.281599 0.280624 1.643520 0.000004 39 H 4.458581 9.501377 15.111767 0.137585 1.205658 0.91094888E+01 0.91709775E+02 1.818067 1.725115 -1.309385 2.268722 0.995197 3.484657 9.646342 0.496605 1.225106 -0.721949 0.038975 -0.018859 0.004719 0.043554 -0.012594 0.001389 -0.000641 0.012983 -0.021026 -0.010673 -0.007093 0.017766 1.845677 2.257084 -0.272005 0.146884 1.774376 0.115641 1.505570 -0.000007 40 H 0.699010 9.509282 13.547355 0.135271 1.291812 0.10178172E+02 0.10532296E+03 1.913481 1.832164 -1.309505 2.270641 0.994018 3.536689 9.917418 0.478589 1.236774 -0.720427 -0.030774 -0.017520 -0.022831 0.042134 0.002887 0.013490 0.005811 0.018186 -0.013509 -0.014225 -0.005934 0.020159 1.935503 1.970101 0.176022 0.253077 1.991894 0.276471 1.844515 0.000004 41 C 5.787938 5.318505 6.558699 0.272319 31.366109 0.36138226E+03 0.81146644E+04 8.867053 6.507213 -0.026628 2.015303 0.999712 25.059468 70.470015 0.620795 0.439394 -1.049718 0.004621 0.030394 -0.057086 0.064838 -0.011284 0.003806 -0.027918 -0.011043 0.071180 -0.028842 -0.012966 0.041808 10.818572 6.769612 -3.280317 -0.137061 12.480663 -3.940162 13.205441 0.000005 42 C 6.615269 4.202634 6.671899 -0.194249 36.299698 0.47365584E+03 0.11414705E+05 9.609184 7.330318 -0.140972 1.922296 0.998893 30.641262 90.159839 0.597434 0.425416 -1.055015 0.016704 -0.009544 0.015291 0.024575 0.044033 -0.017982 0.017090 0.050259 0.024856 -0.062859 0.014882 0.047977 11.246037 8.305806 -4.994126 0.991694 14.063204 -3.031371 11.369102 0.000002 43 C 6.751469 3.563675 7.902624 -0.011769 38.867246 0.43369161E+03 0.10103409E+05 9.883693 6.870326 0.064635 2.023354 0.999277 27.098868 75.421670 0.644190 0.408136 -1.078712 -0.019724 0.045725 -0.005309 0.050080 0.003755 -0.004647 -0.007302 0.015233 0.040181 -0.016507 -0.000532 0.017040 12.484701 10.712990 -7.351835 -0.788402 14.934358 -0.729680 11.806756 0.000001 44 C 6.081725 4.052445 9.020148 -0.138911 35.233601 0.45422043E+03 0.10824407E+05 9.414179 7.181849 -0.130829 1.921708 0.999429 30.178374 88.092781 0.603575 0.425831 -1.055524 0.006460 0.011530 -0.015423 0.020311 0.034863 0.023408 -0.019100 0.024921 0.022707 -0.054593 0.017753 0.036841 10.882486 9.388438 -5.343133 -2.965671 11.314851 1.823325 11.944170 -0.000002 45 C 5.281409 5.184126 8.906948 -0.001501 39.121903 0.42741037E+03 0.99099134E+04 9.906898 6.804680 0.049611 2.022288 0.999218 26.821754 74.206053 0.650249 0.406258 -1.081146 0.024419 -0.006590 -0.050976 0.056906 -0.005724 0.008994 -0.010299 -0.001596 -0.018613 -0.014277 -0.002677 0.016954 12.635756 9.016862 -4.091170 -4.375609 10.156152 1.013924 18.734255 0.000002 46 C 5.101310 5.811228 7.655418 -0.229561 37.066600 0.50135176E+03 0.12246482E+05 9.709242 7.529962 -0.089504 1.925964 0.999295 31.493360 93.082829 0.591239 0.424106 -1.056566 -0.000952 -0.004875 0.044520 0.044796 0.006155 0.025666 0.004157 -0.002004 -0.101625 -0.044766 0.013866 0.030900 11.224862 7.090109 -1.969170 -2.244268 9.230830 -2.538404 17.353646 0.000005 47 C 7.651965 2.363487 8.035201 0.608775 23.741033 0.26031383E+03 0.54375266E+04 7.671563 5.737556 -0.087610 2.026264 0.999478 22.352525 62.580164 0.618321 0.474229 -1.019933 0.055349 -0.037078 0.027283 0.071991 0.082472 0.047580 0.045017 0.045873 0.048053 -0.094193 -0.024710 0.118904 9.211534 8.891064 -5.072927 -0.536617 10.827247 -0.893048 7.916290 0.000005 48 C 4.638680 5.750626 10.139100 0.640062 23.695097 0.25012117E+03 0.51699662E+04 7.668604 5.636635 -0.101649 2.029688 0.999322 21.838514 60.715253 0.622083 0.476344 -1.019339 -0.020256 0.049179 0.051274 0.073878 0.082695 0.029537 -0.019762 -0.033116 -0.219933 -0.098154 -0.022902 0.121055 9.292355 7.500226 -2.693269 -2.934364 6.549950 1.178330 13.826891 0.000003 49 C 5.001130 7.061478 5.073221 0.164526 23.622850 0.30425317E+03 0.65755391E+04 7.256814 5.786346 0.067931 2.055606 0.998887 25.252931 70.765239 0.686760 0.412672 -1.061230 0.069344 -0.007705 0.054790 0.088712 -0.009786 0.008066 0.011914 -0.015978 -0.040784 -0.023523 0.002264 0.021259 8.589262 8.048495 1.550159 1.714454 10.124167 -1.955506 7.595123 0.000004 50 C 6.725580 8.655581 5.625559 0.264903 31.832317 0.36873254E+03 0.83220726E+04 8.950731 6.569329 -0.024271 2.011589 0.999736 25.307282 71.364892 0.618336 0.438896 -1.049943 -0.055489 -0.028501 0.016736 0.064587 0.028729 -0.008442 0.008355 0.032663 -0.080093 -0.035262 -0.011267 0.046529 10.925309 12.780450 4.467836 -1.039318 13.622375 2.262640 6.373102 0.000005 51 C 7.701492 8.050876 4.843557 -0.233371 36.726149 0.50941858E+03 0.12524085E+05 9.709307 7.633894 -0.158328 1.903275 0.999175 31.900559 95.354911 0.580746 0.428992 -1.050954 0.045999 -0.004732 -0.007942 0.046919 -0.004301 0.030532 -0.016261 -0.056774 0.050088 -0.050706 0.007984 0.042722 11.017862 15.725405 2.375597 -3.170282 10.190937 1.485939 7.137244 0.000005 52 C 8.963312 8.648994 4.740555 0.021240 38.874862 0.43152953E+03 0.10055859E+05 9.935999 6.897739 -0.066436 1.983798 0.999191 26.992613 75.512853 0.635716 0.413461 -1.073578 -0.039846 0.004528 0.023681 0.046572 0.014760 0.009617 -0.008580 -0.007578 0.001599 -0.022645 0.007586 0.015058 12.429242 16.306301 -1.033751 -4.712544 12.001876 4.186041 8.979549 0.000006 53 C 9.235712 9.849181 5.383860 -0.145961 36.182797 0.46312539E+03 0.11108119E+05 9.608861 7.276017 -0.158629 1.911692 0.999333 30.532959 89.885712 0.595723 0.428667 -1.052085 -0.019470 -0.005770 0.006739 0.021396 0.009748 0.012762 -0.033005 0.029525 0.010446 -0.045111 0.015631 0.029480 11.115920 10.741786 -1.021386 -2.652318 13.673446 5.353367 8.932529 -0.000012 54 C 8.255297 10.449934 6.175856 -0.028151 40.746030 0.45244805E+03 0.10675650E+05 10.257475 7.049534 -0.003425 1.996343 0.999369 27.729430 78.222481 0.630227 0.411892 -1.073913 -0.014310 -0.044489 -0.025677 0.053323 0.002071 -0.008027 0.002063 0.017242 -0.024160 -0.011768 -0.003712 0.015479 13.254254 11.467908 2.143323 -0.696229 18.398179 7.143771 9.896676 -0.000001 55 C 6.994603 9.850499 6.304354 -0.217068 38.401032 0.50308399E+03 0.12325120E+05 10.007645 7.569885 -0.259282 1.871170 0.998950 31.775874 94.700631 0.585310 0.427139 -1.052484 0.015391 0.020217 0.004206 0.025755 -0.028381 -0.024462 -0.024126 0.049854 0.046348 -0.059530 0.018432 0.041098 11.917305 11.697610 4.413548 0.336633 16.434610 4.014984 7.619695 0.000002 56 C 10.046159 7.933624 3.954677 0.572026 24.826812 0.26686456E+03 0.55915836E+04 7.838518 5.766331 -0.038021 2.039011 0.999521 22.520556 62.505912 0.625637 0.467239 -1.026933 0.057847 -0.009505 -0.017659 0.061225 -0.002492 0.034272 -0.077272 -0.033720 0.143394 -0.073093 -0.035165 0.108258 9.463363 13.360567 -1.539399 -3.866155 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0.008183 0.051149 0.102118 -0.082061 0.034585 0.047476 10.036828 7.515652 1.141062 -1.356391 10.449513 -5.112801 12.145319 0.000008 139 O 2.779156 4.502615 13.343798 -0.517483 32.264718 0.48892818E+03 0.11467556E+05 8.032140 6.810116 0.406066 2.204042 0.995819 26.590100 68.836349 0.734150 0.355709 -1.142641 -0.001892 -0.020999 0.002577 0.021241 -0.021719 0.023758 0.053326 0.083972 0.030746 -0.086714 0.034302 0.052412 9.108843 11.485162 3.823752 1.942832 8.075340 1.618837 7.766026 -0.000002 140 O 1.972086 4.862012 11.272126 -0.606616 33.929792 0.54120935E+03 0.13010969E+05 8.211028 7.116701 0.396783 2.155741 0.998792 28.285416 73.960886 0.726003 0.350932 -1.147333 0.030283 -0.069769 0.005982 0.076293 -0.055812 -0.043663 -0.019742 -0.042279 0.073353 -0.091213 0.037447 0.053766 8.922264 6.634403 2.369325 -1.326015 10.601586 -3.354291 9.530803 0.000005 141 O 10.627204 1.321919 9.160476 -0.511800 34.196806 0.48787647E+03 0.11434522E+05 8.346494 6.789510 0.295976 2.163413 0.997083 26.544672 68.650284 0.737564 0.354322 -1.143979 0.015177 0.003673 0.011439 0.019356 -0.054909 -0.027173 -0.030377 -0.027535 0.032650 -0.079858 0.026832 0.053026 9.681833 6.357849 0.684518 0.843750 5.429073 -0.436549 17.258578 -0.000000 142 O 9.425942 13.070322 10.409558 -0.613356 31.009561 0.47925762E+03 0.11167722E+05 7.648783 6.612358 0.603528 2.222462 0.999331 27.934551 71.724010 0.768308 0.342117 -1.155583 0.069371 0.009616 0.008680 0.070570 -0.007000 0.001111 -0.007252 0.011847 -0.264708 -0.088654 0.035249 0.053406 8.307268 9.549161 3.276481 2.559206 7.855082 0.671486 7.517562 0.000004 143 O 0.121342 0.719454 15.114214 -0.233714 28.261601 0.35999549E+03 0.78201087E+04 7.525160 5.872198 0.322650 2.228040 0.998584 22.909684 57.045733 0.784973 0.359199 -1.140047 -0.072534 -0.079289 -0.107496 0.151998 0.086301 -0.033279 -0.100146 -0.113016 0.042798 -0.114623 -0.052581 0.167204 9.188468 5.398026 1.249843 -1.443025 12.218192 -5.276901 9.949186 0.000006 144 O 11.086682 11.614551 14.542093 -0.236281 26.516753 0.33171917E+03 0.70613708E+04 7.168181 5.593242 0.381313 2.240564 0.999253 22.873683 56.417912 0.813579 0.353662 -1.144262 0.090278 0.075323 0.111616 0.162117 -0.119995 -0.028044 0.066990 0.002236 -0.200915 -0.113065 -0.059443 0.172508 8.661392 9.961149 -5.398462 -0.382752 11.012900 0.319688 5.010128 0.000003 145 O 4.164681 12.880216 17.025774 -0.543057 25.659866 0.40296928E+03 0.90072052E+04 6.697013 6.073857 0.761243 2.280195 0.999240 27.084618 68.493019 0.798178 0.343312 -1.152593 0.007978 -0.012337 -0.021248 0.025833 -0.000077 -0.032811 -0.020615 -0.122685 0.109099 -0.088391 0.024280 0.064111 6.899969 6.447867 -0.087262 0.680277 8.165739 2.064094 6.086300 0.000097 146 O 5.580261 11.283083 16.404497 -0.572600 33.608844 0.46149128E+03 0.10650116E+05 8.170812 6.490077 0.565466 2.230445 0.998428 27.134511 69.279523 0.775439 0.342269 -1.155730 -0.031155 0.013400 0.002089 0.033979 -0.018830 0.012188 -0.018380 0.095780 -0.076777 -0.049885 -0.017001 0.066886 9.706646 16.238375 0.203199 3.675990 6.087095 0.839856 6.794468 0.000013 147 O 3.996064 7.462771 13.686052 -0.508967 32.758523 0.46591000E+03 0.10800245E+05 8.099639 6.617598 0.376636 2.187830 0.997388 26.520259 68.326757 0.749626 0.352476 -1.144879 0.011832 0.028250 0.009702 0.032128 -0.017276 -0.016940 -0.051665 0.019778 -0.084731 -0.072103 0.028864 0.043239 9.380679 10.570780 -4.967841 -0.770170 11.784100 2.077964 5.787155 -0.000008 148 O 2.002028 7.656961 12.670918 -0.616509 37.388023 0.57751339E+03 0.14120219E+05 8.823145 7.371025 0.253938 2.108526 0.997349 28.652045 75.717518 0.710071 0.352797 -1.145060 0.003697 0.016499 0.071592 0.073562 0.058544 0.008639 -0.008184 0.051149 0.102118 -0.082061 0.034586 0.047475 10.036811 7.515644 1.141061 1.356390 10.449493 5.112786 12.145295 0.000009 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001041 The total net atomic charge of the unit cell is -0.000001 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= 209644 The rms potential error without charges in kcal/mol is= 9.79914 The rms potential error with partial charges in kcal/mol is= 0.82044 The RRMSE value at monopole order= 0.08373 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.81644 The RRMSE value at monopole order with cloud penetration is= 0.08332 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35632 The RRMSE value at dipole order= 0.03636 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34394 The RRMSE value at dipole order with cloud penetration= 0.03510 ****************************************************** 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.