176 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.665000 0.000000 0.000000 }, { 0.000000 12.419500 0.000000 }, { -1.607210 0.000000 17.066087 }] Zn 2.281345 3.288559 6.806126 0.666619 Zn 7.590053 3.186595 9.279514 0.669953 Zn 2.247550 9.498309 1.726917 0.666619 Zn 5.996632 9.396345 16.319616 0.669953 Zn 6.776445 9.130941 10.259961 0.666619 Zn 1.467737 9.232905 7.786573 0.669953 Zn 6.810240 2.921191 15.339170 0.666619 Zn 3.061158 3.023155 0.746471 0.669953 H 8.692350 4.493375 13.415651 0.177993 H 9.416529 3.949401 12.135694 0.181680 H 8.308335 5.051011 12.000872 0.184534 H 4.527295 0.726541 10.973494 0.166644 H 5.858629 0.235970 10.313036 0.153115 H 5.130222 3.928288 5.771751 0.169517 H 6.180335 4.504553 6.783770 0.181132 H 6.501330 3.198021 5.979957 0.190110 H 9.957480 0.094388 5.621569 0.185366 H 0.262299 1.168675 5.017430 0.172257 H 0.796051 0.132889 6.065287 0.173194 H -0.423197 4.562924 9.782281 0.151498 H 0.935566 3.799125 9.929049 0.156822 H 3.485923 7.614395 6.188163 0.174701 H 4.309402 6.389833 6.718918 0.183548 H 3.316429 6.207266 5.519173 0.175810 H 4.894335 10.703125 12.183480 0.177993 H 4.170156 10.159151 13.463436 0.181680 H 5.278350 11.260761 13.598258 0.184534 H 9.059390 6.936291 14.625637 0.166644 H 7.728056 6.445720 15.286094 0.153115 H 10.063673 10.138038 2.761293 0.169517 H 9.013560 10.714303 1.749274 0.181132 H 8.692565 9.407771 2.553087 0.190110 H 5.236415 6.304138 2.911474 0.185366 H 4.266596 7.378425 3.515614 0.172258 H 3.732844 6.342639 2.467756 0.173195 H 3.344882 10.772674 15.816849 0.151498 H 1.986119 10.008875 15.670081 0.156822 H 1.042972 1.404645 2.344880 0.174701 H 0.219493 0.180083 1.814125 0.183547 H 1.212466 -0.002484 3.013871 0.175810 H 0.365440 7.926125 3.650436 0.177993 H -0.358739 8.470099 4.930393 0.181680 H 0.749455 7.368489 5.065215 0.184534 H 4.530495 11.692959 6.092593 0.166644 H 3.199161 12.183529 6.753051 0.153115 H 3.927568 8.491212 11.294336 0.169517 H 2.877455 7.914947 10.282317 0.181132 H 2.556460 9.221479 11.086130 0.190109 H -0.899690 12.325112 11.444518 0.185366 H 8.795491 11.250825 12.048657 0.172258 H 8.261739 12.286611 11.000800 0.173194 H 9.480987 7.856576 7.283806 0.151498 H 8.122224 8.620375 7.137038 0.156822 H 5.571867 4.805105 10.877924 0.174701 H 4.748388 6.029667 10.347169 0.183548 H 5.741361 6.212234 11.546914 0.175810 H 4.163455 1.716375 4.882607 0.177993 H 4.887634 2.260349 3.602651 0.181680 H 3.779440 1.158739 3.467829 0.184534 H -0.001600 5.483209 2.440450 0.166645 H 1.329734 5.973780 1.779993 0.153115 H -1.005883 2.281462 14.304794 0.169517 H 0.044230 1.705197 15.316813 0.181132 H 0.365225 3.011729 14.513000 0.190109 H 3.821375 6.115362 14.154613 0.185366 H 4.791194 5.041075 13.550473 0.172258 H 5.324946 6.076861 14.598331 0.173194 H 5.712908 1.646826 1.249238 0.151498 H 7.071671 2.410625 1.396006 0.156822 H 8.014818 11.014855 14.721207 0.174701 H 8.838297 12.239417 15.251962 0.183548 H 7.845324 0.002484 14.052216 0.175810 C 8.582367 4.269824 12.488450 -0.562365 C 7.545724 3.209075 12.352604 0.395834 C 6.133372 1.840570 11.529166 0.340953 C 5.344064 1.024609 10.544964 -0.373288 C 4.986031 1.752267 9.284634 0.351389 C 5.207277 2.884553 7.501569 0.402121 C 5.807873 3.701011 6.412753 -0.566708 C 0.040869 0.666927 5.805883 -0.557812 C -0.308091 1.599632 6.906645 0.404755 C -0.181197 3.119033 8.390371 0.368544 C 0.324134 4.192823 9.287023 -0.381886 C 1.025417 5.305610 8.578610 0.352850 C 2.365038 6.343881 7.309234 0.401817 C 3.468827 6.668030 6.347048 -0.561850 C 5.004318 10.479574 13.110680 -0.562365 C 6.040961 9.418825 13.246526 0.395834 C 7.453313 8.050320 14.069965 0.340953 C 8.242621 7.234359 15.054166 -0.373288 C 8.600654 7.962017 16.314497 0.351389 C 9.986618 9.094303 1.031474 0.402121 C 9.386022 9.910761 2.120291 -0.566708 C 4.488026 6.876677 2.727161 -0.557813 C 4.836986 7.809382 1.626398 0.404756 C 4.710092 9.328783 0.142672 0.368544 C 2.597551 10.402573 16.312107 -0.381886 C 1.896268 11.515360 17.020521 0.352850 C 2.163857 0.134131 1.223809 0.401817 C 1.060068 0.458280 2.185995 -0.561850 C 0.475423 8.149676 4.577637 -0.562364 C 1.512066 9.210425 4.713483 0.395834 C 2.924418 10.578930 5.536921 0.340954 C 3.713726 11.394891 6.521123 -0.373288 C 4.071759 10.667233 7.781453 0.351389 C 3.850513 9.534947 9.564518 0.402121 C 3.249917 8.718489 10.653334 -0.566707 C 9.016921 11.752573 11.260204 -0.557812 C 9.365881 10.819868 10.159442 0.404755 C 9.238987 9.300467 8.675716 0.368544 C 8.733656 8.226677 7.779064 -0.381886 C 8.032373 7.113890 8.487477 0.352849 C 6.692752 6.075619 9.756853 0.401817 C 5.588963 5.751470 10.719039 -0.561850 C 4.053472 1.939926 3.955407 -0.562365 C 3.016829 3.000675 3.819561 0.395834 C 1.604477 4.369180 2.996122 0.340953 C 0.815169 5.185141 2.011921 -0.373288 C 0.457136 4.457483 0.751590 0.351389 C -0.928828 3.325197 16.034613 0.402121 C -0.328232 2.508739 14.945796 -0.566708 C 4.569764 5.542823 14.338926 -0.557813 C 4.220804 4.610118 15.439689 0.404755 C 4.347698 3.090717 16.923415 0.368544 C 6.460239 2.016927 0.753980 -0.381886 C 7.161522 0.904140 0.045566 0.352850 C 6.893933 12.285369 15.842278 0.401817 C 7.997722 11.961220 14.880092 -0.561850 N 0.550373 2.518178 7.439619 -0.432795 N 9.173306 1.615156 7.481943 -0.320459 N 9.261256 2.610703 8.443788 -0.263962 N 2.012625 5.099571 7.659601 -0.445437 N 0.772723 6.576125 8.791936 -0.298994 N 1.646897 7.246033 7.947506 -0.289038 N 3.928581 2.515446 7.587241 -0.293806 N 3.779458 1.780087 8.758487 -0.307595 N 5.909875 2.417704 8.542430 -0.429861 N 7.149264 2.687828 11.179823 -0.455214 N 5.927388 1.802939 12.821751 -0.309800 N 6.853107 2.696770 13.354042 -0.281887 N 3.978522 8.727928 1.093424 -0.432795 N 6.020589 7.824906 1.051100 -0.320459 N 5.932639 8.820453 0.089256 -0.263962 N 2.516270 11.309321 0.873442 -0.445437 N 2.148962 0.366375 16.807194 -0.298994 N 2.881998 1.036283 0.585537 -0.289038 N 0.600314 8.725196 0.945803 -0.293806 N -0.857773 7.989837 16.840644 -0.307595 N 9.284020 8.627454 -0.009386 -0.429861 N 6.437421 8.897578 14.419308 -0.455214 N 7.659297 8.012689 12.777379 -0.309800 N 6.733578 8.906520 12.245088 -0.281887 N 8.507417 9.901322 9.626468 -0.432795 N -0.115516 10.804344 9.584144 -0.320459 N -0.203466 9.808797 8.622299 -0.263962 N 7.045165 7.319929 9.406486 -0.445437 N 8.285067 5.843375 8.274151 -0.298994 N 7.410893 5.173467 9.118581 -0.289038 N 5.129209 9.904054 9.478846 -0.293806 N 5.278332 10.639413 8.307600 -0.307595 N 3.147915 10.001796 8.523657 -0.429861 N 1.908526 9.731672 5.886264 -0.455214 N 3.130402 10.616561 4.244336 -0.309800 N 2.204683 9.722730 3.712045 -0.281887 N 5.079268 3.691572 15.972663 -0.432795 N 3.037201 4.594594 16.014987 -0.320459 N 3.125151 3.599047 16.976831 -0.263962 N 6.541520 1.110179 16.192645 -0.445437 N 6.908828 12.053125 0.258893 -0.298994 N 6.175792 11.383217 16.480550 -0.289038 N 8.457476 3.694304 16.120284 -0.293806 N 9.915563 4.429663 0.225443 -0.307595 N 1.380980 3.792046 0.009386 -0.429861 N 2.620369 3.521922 2.646779 -0.455214 N 1.398493 4.406811 4.288708 -0.309800 N 2.324212 3.512980 4.820999 -0.281887 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 2.281345 3.288559 6.806126 0.666619 108.046585 0.22081584E+04 0.73144313E+05 18.187242 15.187385 0.437529 1.971731 0.995207 50.253744 139.393813 0.472051 0.391712 -1.151367 -0.036323 0.004228 0.022903 0.043148 0.005581 0.002548 -0.014768 -0.066609 0.008758 -0.035628 -0.002662 0.038291 20.826851 23.035967 -2.215616 1.586081 17.038862 -0.421950 22.405725 -0.000001 2 Zn 7.590053 3.186595 9.279514 0.669953 107.803575 0.21461187E+04 0.70566523E+05 18.124506 14.937058 0.492344 1.992780 0.994764 49.860729 137.678990 0.477808 0.389859 -1.153028 -0.001896 -0.024600 -0.023685 0.034201 0.045653 0.014056 -0.001623 -0.057999 0.145182 -0.079626 0.028555 0.051070 20.956382 25.392785 0.273588 -4.752660 18.874658 -0.147020 18.601702 -0.000001 3 Zn 2.247550 9.498309 1.726917 0.666619 108.046599 0.22081587E+04 0.73144327E+05 18.187244 15.187387 0.437528 1.971731 0.995207 50.253745 139.393817 0.472051 0.391712 -1.151367 0.036323 0.004228 -0.022903 0.043148 -0.005581 0.002548 0.014768 -0.066609 0.008758 -0.035628 -0.002662 0.038291 20.826853 23.035978 2.215621 1.586081 17.038866 0.421949 22.405713 -0.000001 4 Zn 5.996632 9.396345 16.319616 0.669953 107.803566 0.21461186E+04 0.70566522E+05 18.124505 14.937058 0.492344 1.992780 0.994764 49.860728 137.678987 0.477808 0.389859 -1.153028 0.001896 -0.024600 0.023685 0.034201 -0.045653 0.014056 0.001622 -0.057999 0.145182 -0.079626 0.028555 0.051070 20.956380 25.392773 -0.273589 -4.752660 18.874656 0.147027 18.601712 -0.000001 5 Zn 6.776445 9.130941 10.259961 0.666619 108.046586 0.22081584E+04 0.73144314E+05 18.187242 15.187386 0.437529 1.971731 0.995207 50.253744 139.393814 0.472051 0.391712 -1.151367 0.036322 -0.004228 -0.022903 0.043148 0.005581 0.002548 -0.014768 -0.066609 0.008758 -0.035628 -0.002662 0.038291 20.826852 23.035967 -2.215616 1.586082 17.038862 -0.421950 22.405725 -0.000001 6 Zn 1.467737 9.232905 7.786573 0.669953 107.803577 0.21461187E+04 0.70566526E+05 18.124507 14.937058 0.492344 1.992780 0.994764 49.860729 137.678993 0.477808 0.389859 -1.153028 0.001896 0.024600 0.023685 0.034201 0.045653 0.014056 -0.001623 -0.057999 0.145182 -0.079625 0.028555 0.051070 20.956382 25.392785 0.273588 -4.752660 18.874659 -0.147020 18.601703 -0.000001 7 Zn 6.810240 2.921191 15.339170 0.666619 108.046594 0.22081587E+04 0.73144324E+05 18.187243 15.187386 0.437529 1.971731 0.995207 50.253744 139.393813 0.472051 0.391712 -1.151367 -0.036323 -0.004228 0.022903 0.043148 -0.005581 0.002548 0.014768 -0.066609 0.008758 -0.035628 -0.002662 0.038291 20.826852 23.035978 2.215620 1.586081 17.038866 0.421949 22.405713 -0.000001 8 Zn 3.061158 3.023155 0.746471 0.669953 107.803572 0.21461188E+04 0.70566528E+05 18.124506 14.937058 0.492344 1.992780 0.994764 49.860730 137.678994 0.477808 0.389859 -1.153028 -0.001896 0.024600 -0.023685 0.034201 -0.045653 0.014056 0.001622 -0.057999 0.145182 -0.079626 0.028555 0.051070 20.956381 25.392773 -0.273589 -4.752660 18.874657 0.147027 18.601713 -0.000001 9 H 8.692350 4.493375 13.415651 0.177993 0.932583 0.65692395E+01 0.62162384E+02 1.660358 1.557268 -1.200374 2.336517 0.996188 3.418045 9.785223 0.467574 1.384340 -0.686521 0.003050 0.005422 0.010978 0.012618 0.004065 0.003013 0.002419 0.005298 -0.010156 -0.004918 -0.002919 0.007838 1.718768 1.342158 0.011614 0.185593 1.472486 0.202680 2.341661 -0.000001 10 H 9.416529 3.949401 12.135694 0.181680 0.842460 0.59710504E+01 0.54193753E+02 1.459262 1.415362 -0.721870 2.565307 0.999997 2.967540 7.849173 0.536404 1.258102 -0.715787 0.012291 -0.005110 -0.005502 0.014403 -0.001336 -0.002609 0.005525 0.001331 -0.019624 -0.009388 0.002339 0.007049 1.470070 1.730596 -0.179856 -0.256860 1.261469 0.057039 1.418145 0.000000 11 H 8.308335 5.051011 12.000872 0.184534 0.947856 0.69360427E+01 0.66656007E+02 1.692684 1.613460 -1.198098 2.341236 0.996638 3.440694 9.987603 0.452838 1.407460 -0.682401 -0.004346 0.011594 -0.006315 0.013900 0.001215 0.001861 -0.004725 0.012921 -0.003948 -0.009044 0.001529 0.007515 1.724356 1.434141 -0.220173 0.141264 2.032113 -0.400791 1.706813 0.000000 12 H 4.527295 0.726541 10.973494 0.166644 1.106518 0.86429202E+01 0.86654229E+02 1.812530 1.754589 -0.878180 2.494380 0.998410 3.317139 9.437602 0.457357 1.335740 -0.700170 -0.024911 -0.005211 0.010395 0.027491 0.006066 -0.006275 -0.000712 0.011154 -0.002374 -0.008474 -0.003138 0.011612 1.832496 1.999859 0.269500 -0.179733 1.741706 -0.171620 1.755924 0.000002 13 H 5.858629 0.235970 10.313036 0.153115 0.930047 0.68765989E+01 0.66009955E+02 1.674045 1.606252 -1.044715 2.394525 0.996086 3.584444 10.433674 0.453508 1.406971 -0.681765 0.012315 -0.017434 -0.009020 0.023172 -0.006130 -0.003472 0.000414 0.001974 -0.012846 -0.006438 -0.002565 0.009003 1.719489 1.573288 -0.293334 0.014995 2.114171 0.124385 1.471006 -0.000001 14 H 5.130222 3.928288 5.771751 0.169517 0.960682 0.67844104E+01 0.64260203E+02 1.645851 1.545896 -1.147244 2.352975 0.996896 3.373269 9.440302 0.489549 1.320930 -0.699562 -0.007187 0.002353 -0.008519 0.011391 0.002435 -0.000086 -0.005257 0.002279 0.013403 -0.006823 -0.000452 0.007275 1.698515 1.822290 -0.135643 0.527040 1.410897 -0.115708 1.862359 -0.000001 15 H 6.180335 4.504553 6.783770 0.181132 0.961396 0.70292723E+01 0.67152374E+02 1.648799 1.577081 -1.162381 2.350955 0.997927 3.326569 9.340542 0.483199 1.326871 -0.698985 0.006630 0.011201 0.005425 0.014101 0.001155 -0.002818 0.001102 -0.010408 0.004191 -0.007047 0.002183 0.004864 1.673173 1.538944 0.333175 0.221423 1.960045 0.320216 1.520530 -0.000000 16 H 6.501330 3.198021 5.979957 0.190110 0.926900 0.67833234E+01 0.63519642E+02 1.557481 1.512676 -0.787075 2.541363 0.999968 2.995668 8.031320 0.517083 1.264971 -0.715275 0.011736 -0.008126 -0.004135 0.014861 -0.000728 -0.004460 -0.000703 -0.004675 0.000739 -0.005893 0.002325 0.003568 1.559832 1.745835 -0.276490 -0.224754 1.452677 0.186766 1.480983 0.000000 17 H 9.957480 0.094388 5.621569 0.185366 0.944173 0.68595340E+01 0.64130159E+02 1.551234 1.500280 -0.832111 2.516554 0.999906 2.964375 7.827729 0.532424 1.230499 -0.723409 -0.013330 -0.005921 0.002297 0.014766 0.003561 0.001243 0.001821 -0.000776 -0.000377 -0.003550 -0.001098 0.004648 1.560535 1.680982 0.337610 0.084817 1.630371 0.148892 1.370253 0.000001 18 H 0.262299 1.168675 5.017430 0.172257 0.916187 0.66113146E+01 0.62005827E+02 1.582796 1.519320 -0.889038 2.477600 0.999320 3.204175 8.824226 0.498792 1.309309 -0.703501 -0.001017 0.011041 -0.009667 0.014710 -0.001067 0.001457 -0.005489 -0.005384 0.009234 -0.004511 -0.003444 0.007955 1.606145 1.327045 0.102519 -0.244847 1.477657 -0.276859 2.013732 0.000000 19 H 0.796051 0.132889 6.065287 0.173194 0.814443 0.57471734E+01 0.52681339E+02 1.528786 1.466640 -0.911908 2.470686 0.998755 3.316640 9.394843 0.476079 1.403538 -0.683051 0.009237 -0.007166 0.009077 0.014801 -0.003272 0.004756 -0.001154 0.005667 0.007672 -0.005758 -0.001888 0.007646 1.557546 1.729479 -0.430420 0.100193 1.644573 -0.075448 1.298585 -0.000001 20 H -0.423197 4.562924 9.782281 0.151498 1.067234 0.79357776E+01 0.78877506E+02 1.822216 1.715995 -1.348755 2.253991 0.992562 3.739888 11.041968 0.442862 1.391470 -0.684327 -0.018538 0.016001 0.010359 0.026589 -0.002515 -0.004520 0.008054 -0.000324 -0.010085 -0.009699 -0.000589 0.010288 1.882200 2.205854 -0.201032 -0.486214 1.628976 0.131798 1.811769 -0.000000 21 H 0.935566 3.799125 9.929049 0.156822 0.990452 0.74712800E+01 0.71471976E+02 1.609488 1.572475 -0.648189 2.586733 0.999979 3.117828 8.371846 0.515895 1.241091 -0.720701 0.017954 -0.009986 0.015744 0.025883 -0.000170 0.007050 -0.002794 0.000542 0.007027 -0.007008 -0.001485 0.008493 1.611817 1.687040 -0.152655 0.253309 1.483150 -0.192514 1.665261 0.000002 22 H 3.485923 7.614395 6.188163 0.174701 0.942046 0.68668851E+01 0.65558011E+02 1.657924 1.583744 -1.135506 2.364278 0.997417 3.402093 9.712642 0.468380 1.369750 -0.689861 0.001360 0.014919 -0.001768 0.015084 0.004505 -0.001636 -0.002968 -0.001941 -0.003022 -0.004273 -0.002312 0.006585 1.686546 1.345690 -0.024183 -0.001338 2.283149 -0.175338 1.430799 0.000001 23 H 4.309402 6.389833 6.718918 0.183548 0.797127 0.55488094E+01 0.49480712E+02 1.408212 1.365387 -0.712832 2.570688 0.999994 2.929675 7.698334 0.545164 1.259920 -0.715034 0.011713 -0.003983 0.008159 0.014820 -0.000377 0.002793 -0.004406 0.005677 0.002619 -0.006245 0.000526 0.005718 1.421184 1.719374 -0.218173 0.265393 1.258183 -0.086629 1.285995 0.000000 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1.051100 -0.320459 34.324507 0.52485672E+03 0.12649718E+05 8.564029 7.219019 0.669345 2.186951 0.999661 29.575046 80.052175 0.682526 0.372346 -1.119004 -0.158497 0.171563 -0.118828 0.262060 0.138331 -0.067659 -0.051964 -0.165520 0.319001 -0.217979 0.030845 0.187134 9.354965 11.245305 0.275945 -3.026365 8.542253 -2.833426 8.277337 0.000000 143 N 5.932639 8.820453 0.089256 -0.263962 39.646259 0.52375472E+03 0.12676899E+05 9.652062 7.321213 0.261723 2.097836 0.998644 28.469544 78.437312 0.659404 0.383769 -1.105294 -0.027483 -0.083603 0.113454 0.143585 -0.005488 0.023011 -0.036834 -0.029735 -0.073844 -0.050747 -0.000324 0.051071 11.472012 16.357215 -0.123150 -4.495124 9.150678 -2.844377 8.908143 -0.000001 144 N 2.516270 11.309321 0.873442 -0.445437 39.295332 0.58957523E+03 0.14674523E+05 9.464657 7.717789 0.216928 2.075924 0.997312 29.902522 83.097971 0.649536 0.378859 -1.110680 0.038442 0.040113 -0.014164 0.057336 -0.039942 -0.030450 0.013738 0.004335 0.015782 -0.045715 -0.011339 0.057053 10.510107 8.929033 -0.672059 -3.252115 14.668464 -0.334002 7.932822 0.000001 145 N 2.148962 0.366375 16.807194 -0.298994 33.915775 0.52078731E+03 0.12541284E+05 8.541410 7.243501 0.567046 2.166212 0.999798 29.215736 79.336813 0.673219 0.377805 -1.113691 -0.157676 -0.024525 0.181109 0.241379 -0.106182 0.045728 0.123712 -0.050931 -0.137741 -0.186731 0.024454 0.162277 9.278910 8.422251 -0.815573 -2.427863 12.937969 0.331710 6.476509 -0.000003 146 N 2.881998 1.036283 0.585537 -0.289038 37.162275 0.54819109E+03 0.13401945E+05 9.159443 7.468630 0.261456 2.095677 0.998254 28.713789 79.149365 0.656582 0.381576 -1.108409 0.073731 -0.102054 -0.068383 0.143274 -0.012296 -0.044955 0.013860 0.050592 0.001312 -0.035736 -0.027370 0.063106 10.236330 8.141219 -0.084928 -2.502009 15.288965 -0.122614 7.278807 -0.000000 147 N 0.600314 8.725196 0.945803 -0.293806 38.672989 0.55347393E+03 0.13548146E+05 9.415523 7.465082 0.274198 2.092969 0.998892 28.874339 79.346410 0.662705 0.377575 -1.112600 -0.025869 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9.817632 7.901575 0.129960 2.041256 0.997003 30.372440 84.981017 0.640587 0.379760 -1.109659 0.029773 -0.016433 -0.045053 0.056447 -0.046004 0.027908 -0.017578 -0.010502 -0.003667 -0.047991 -0.014808 0.062798 11.210069 8.322085 -3.161238 0.268520 9.012668 -0.194320 16.295454 0.000001 151 N 7.659297 8.012689 12.777379 -0.309800 33.840572 0.51395278E+03 0.12325937E+05 8.501157 7.152657 0.717053 2.208770 0.999661 29.331442 79.278172 0.684174 0.373287 -1.117948 -0.187287 0.161605 0.053514 0.253094 0.023875 0.138844 -0.118150 -0.057421 0.060564 -0.195309 0.018105 0.177204 9.434184 6.502847 -1.996911 0.779455 7.492226 -0.759847 14.307481 0.000001 152 N 6.733578 8.906520 12.245088 -0.281887 38.752981 0.54909382E+03 0.13426289E+05 9.457012 7.473293 0.224926 2.083619 0.998042 28.712396 79.089710 0.656732 0.381425 -1.108787 0.085664 -0.079555 0.090049 0.147568 -0.051647 -0.002116 -0.004001 -0.004292 -0.069185 -0.041181 -0.022065 0.063246 11.021851 7.244644 -2.255610 -0.253767 7.790062 -0.146545 18.030848 -0.000001 153 N 8.507417 9.901322 9.626468 -0.432795 39.954169 0.57608484E+03 0.14261278E+05 9.597217 7.638654 0.231056 2.087538 0.996503 29.602039 82.139476 0.651412 0.379821 -1.109566 0.049217 0.007436 -0.010934 0.050963 0.019455 -0.008039 0.037267 -0.053214 0.036103 -0.047243 -0.007597 0.054840 10.860196 13.220913 2.243979 -2.562676 10.623969 3.173375 8.735707 0.000001 154 N -0.115516 10.804344 9.584144 -0.320459 34.324513 0.52485687E+03 0.12649723E+05 8.564029 7.219020 0.669346 2.186952 0.999661 29.575045 80.052168 0.682526 0.372346 -1.119004 -0.158497 -0.171564 -0.118828 0.262060 -0.138331 -0.067659 0.051964 -0.165520 0.319001 -0.217979 0.030845 0.187134 9.354965 11.245306 -0.275947 -3.026367 8.542252 2.833426 8.277339 0.000000 155 N -0.203466 9.808797 8.622299 -0.263962 39.646277 0.52375500E+03 0.12676907E+05 9.652065 7.321215 0.261722 2.097836 0.998644 28.469545 78.437318 0.659404 0.383769 -1.105294 -0.027483 0.083603 0.113454 0.143585 0.005488 0.023011 0.036834 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79.149367 0.656582 0.381576 -1.108409 0.073731 0.102054 -0.068383 0.143274 0.012296 -0.044955 -0.013860 0.050592 0.001312 -0.035736 -0.027370 0.063106 10.236331 8.141219 0.084927 -2.502009 15.288965 0.122615 7.278809 -0.000000 159 N 5.129209 9.904054 9.478846 -0.293806 38.672991 0.55347399E+03 0.13548148E+05 9.415524 7.465082 0.274198 2.092969 0.998892 28.874339 79.346410 0.662705 0.377575 -1.112600 -0.025869 0.059641 -0.136892 0.151544 -0.001242 -0.037847 -0.051263 -0.013358 -0.017394 -0.065270 0.002032 0.063238 11.051906 14.891502 -0.925572 4.506519 7.654159 -2.935701 10.610056 -0.000001 160 N 5.278332 10.639413 8.307600 -0.307595 34.623736 0.52796115E+03 0.12754342E+05 8.671342 7.274298 0.666275 2.190413 0.999791 29.515561 80.210998 0.674588 0.375847 -1.115424 -0.171313 -0.114318 0.154871 0.257686 -0.098930 0.090970 -0.039050 -0.194721 0.326960 -0.209042 0.032401 0.176641 9.714783 11.546869 -0.129828 3.847701 7.433841 -2.500944 10.163641 0.000001 161 N 3.147915 10.001796 8.523657 -0.429861 39.210883 0.57500115E+03 0.14252549E+05 9.551138 7.671741 0.125084 2.051600 0.996549 29.761269 83.105152 0.643772 0.383840 -1.104725 0.049771 0.018431 0.005489 0.053357 0.026422 0.007675 -0.035628 -0.036907 0.105394 -0.056516 -0.001693 0.058209 10.934254 13.252397 1.839994 3.389306 7.830918 -2.606827 11.719446 -0.000000 162 N 1.908526 9.731672 5.886264 -0.455214 41.340596 0.61652310E+03 0.15522736E+05 9.817630 7.901574 0.129960 2.041256 0.997003 30.372440 84.981020 0.640587 0.379760 -1.109659 0.029773 0.016433 -0.045053 0.056447 0.046004 0.027908 0.017578 -0.010502 -0.003667 -0.047990 -0.014808 0.062798 11.210066 8.322083 3.161238 0.268522 9.012666 0.194324 16.295447 0.000001 163 N 3.130402 10.616561 4.244336 -0.309800 33.840555 0.51395239E+03 0.12325925E+05 8.501154 7.152654 0.717053 2.208770 0.999661 29.331442 79.278172 0.684174 0.373287 -1.117948 -0.187287 -0.161605 0.053514 0.253094 -0.023875 0.138844 0.118150 -0.057421 0.060564 -0.195309 0.018105 0.177204 9.434181 6.502845 1.996910 0.779453 7.492223 0.759844 14.307474 0.000001 164 N 2.204683 9.722730 3.712045 -0.281887 38.752988 0.54909398E+03 0.13426294E+05 9.457014 7.473295 0.224925 2.083619 0.998042 28.712398 79.089718 0.656731 0.381425 -1.108787 0.085664 0.079555 0.090049 0.147568 0.051647 -0.002116 0.004001 -0.004292 -0.069184 -0.041181 -0.022065 0.063246 11.021853 7.244644 2.255610 -0.253765 7.790063 0.146547 18.030852 -0.000001 165 N 5.079268 3.691572 15.972663 -0.432795 39.954162 0.57608479E+03 0.14261277E+05 9.597216 7.638653 0.231056 2.087538 0.996503 29.602038 82.139473 0.651412 0.379821 -1.109566 -0.049217 0.007436 0.010934 0.050962 -0.019455 -0.008039 -0.037267 -0.053214 0.036103 -0.047243 -0.007597 0.054840 10.860195 13.220915 -2.243979 -2.562675 10.623966 -3.173373 8.735704 0.000001 166 N 3.037201 4.594594 16.014987 -0.320459 34.324511 0.52485678E+03 0.12649720E+05 8.564029 7.219020 0.669345 2.186951 0.999661 29.575048 80.052182 0.682526 0.372346 -1.119004 0.158497 -0.171564 0.118828 0.262060 0.138331 -0.067659 -0.051964 -0.165520 0.319001 -0.217979 0.030845 0.187134 9.354965 11.245305 0.275945 -3.026366 8.542254 -2.833426 8.277337 0.000000 167 N 3.125151 3.599047 16.976831 -0.263962 39.646260 0.52375473E+03 0.12676899E+05 9.652062 7.321213 0.261723 2.097836 0.998644 28.469544 78.437314 0.659404 0.383769 -1.105294 0.027483 0.083603 -0.113454 0.143585 -0.005488 0.023011 -0.036834 -0.029734 -0.073844 -0.050747 -0.000324 0.051071 11.472013 16.357215 -0.123149 -4.495124 9.150679 -2.844377 8.908144 -0.000000 168 N 6.541520 1.110179 16.192645 -0.445437 39.295332 0.58957524E+03 0.14674523E+05 9.464658 7.717790 0.216928 2.075924 0.997312 29.902522 83.097972 0.649536 0.378859 -1.110680 -0.038442 -0.040113 0.014164 0.057336 -0.039942 -0.030450 0.013738 0.004335 0.015782 -0.045715 -0.011339 0.057053 10.510107 8.929033 -0.672059 -3.252115 14.668464 -0.334002 7.932823 0.000001 169 N 6.908828 12.053125 0.258893 -0.298994 33.915779 0.52078740E+03 0.12541286E+05 8.541410 7.243501 0.567045 2.166212 0.999798 29.215739 79.336821 0.673219 0.377805 -1.113691 0.157676 0.024525 -0.181109 0.241379 -0.106182 0.045728 0.123713 -0.050931 -0.137741 -0.186731 0.024454 0.162277 9.278910 8.422251 -0.815573 -2.427863 12.937969 0.331710 6.476509 -0.000003 170 N 6.175792 11.383217 16.480550 -0.289038 37.162273 0.54819105E+03 0.13401944E+05 9.159442 7.468630 0.261457 2.095677 0.998254 28.713788 79.149361 0.656582 0.381576 -1.108409 -0.073731 0.102054 0.068383 0.143274 -0.012296 -0.044955 0.013860 0.050592 0.001312 -0.035736 -0.027370 0.063106 10.236330 8.141219 -0.084928 -2.502009 15.288964 -0.122614 7.278807 -0.000000 171 N 8.457476 3.694304 16.120284 -0.293806 38.672990 0.55347394E+03 0.13548146E+05 9.415524 7.465082 0.274198 2.092969 0.998892 28.874339 79.346410 0.662705 0.377575 -1.112600 0.025869 0.059641 0.136892 0.151544 0.001242 -0.037847 0.051263 -0.013358 -0.017394 -0.065270 0.002032 0.063238 11.051906 14.891505 0.925574 4.506522 7.654158 2.935699 10.610054 -0.000001 172 N 9.915563 4.429663 0.225443 -0.307595 34.623723 0.52796104E+03 0.12754339E+05 8.671340 7.274297 0.666275 2.190413 0.999791 29.515558 80.210988 0.674588 0.375847 -1.115424 0.171313 -0.114318 -0.154871 0.257685 0.098929 0.090970 0.039050 -0.194721 0.326960 -0.209042 0.032401 0.176641 9.714780 11.546865 0.129827 3.847698 7.433840 2.500942 10.163636 0.000001 173 N 1.380980 3.792046 0.009386 -0.429861 39.210867 0.57500082E+03 0.14252539E+05 9.551135 7.671738 0.125084 2.051600 0.996549 29.761268 83.105147 0.643772 0.383840 -1.104725 -0.049771 0.018431 -0.005489 0.053357 -0.026422 0.007675 0.035628 -0.036907 0.105394 -0.056516 -0.001693 0.058209 10.934250 13.252394 -1.839990 3.389309 7.830914 2.606825 11.719442 -0.000000 174 N 2.620369 3.521922 2.646779 -0.455214 41.340613 0.61652340E+03 0.15522745E+05 9.817632 7.901575 0.129960 2.041256 0.997003 30.372440 84.981019 0.640587 0.379760 -1.109659 -0.029773 0.016433 0.045053 0.056447 -0.046004 0.027908 -0.017578 -0.010502 -0.003667 -0.047990 -0.014808 0.062798 11.210069 8.322085 -3.161238 0.268520 9.012668 -0.194320 16.295454 0.000001 175 N 1.398493 4.406811 4.288708 -0.309800 33.840574 0.51395281E+03 0.12325938E+05 8.501158 7.152657 0.717053 2.208770 0.999661 29.331442 79.278175 0.684174 0.373287 -1.117948 0.187287 -0.161605 -0.053514 0.253094 0.023875 0.138844 -0.118150 -0.057421 0.060564 -0.195309 0.018105 0.177204 9.434185 6.502848 -1.996911 0.779455 7.492226 -0.759847 14.307482 0.000001 176 N 2.324212 3.512980 4.820999 -0.281887 38.752983 0.54909385E+03 0.13426290E+05 9.457012 7.473293 0.224926 2.083619 0.998042 28.712397 79.089712 0.656732 0.381425 -1.108787 -0.085664 0.079555 -0.090049 0.147568 -0.051647 -0.002116 -0.004001 -0.004292 -0.069185 -0.041181 -0.022065 0.063246 11.021851 7.244644 -2.255610 -0.253767 7.790062 -0.146545 18.030849 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000038 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= 16932 The rms potential error without charges in kcal/mol is= 5.76066 The rms potential error with partial charges in kcal/mol is= 1.58701 The RRMSE value at monopole order= 0.27549 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.59004 The RRMSE value at monopole order with cloud penetration is= 0.27602 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.83511 The RRMSE value at dipole order= 0.14497 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84906 The RRMSE value at dipole order with cloud penetration= 0.14739 ****************************************************** 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.