128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.885000 0.000000 0.000000 }, { 3.635919 10.307521 0.000000 }, { 1.617170 0.313467 18.444588 }] Zn 5.549036 2.672792 10.641052 0.845272 Zn 5.529527 2.685967 13.642171 0.847153 Zn 10.589053 7.948196 7.803536 0.845272 Zn 10.608562 7.935021 4.802417 0.847153 H 9.930515 2.340611 10.175879 0.117628 H 12.230753 2.684577 10.279169 0.120475 H 12.057554 2.817630 14.287178 0.113140 H 9.766893 2.447928 14.185733 0.109781 H 7.108591 6.697530 10.050456 0.117605 H 7.939225 8.865547 10.070745 0.117949 H 7.788491 8.891904 14.108265 0.114396 H 6.883632 6.720545 14.073221 0.118971 H 4.797407 0.858624 8.370154 0.105303 H 4.496386 0.881195 6.119914 0.130481 H 5.501283 4.790462 6.097781 0.131883 H 5.772068 4.652791 8.368310 0.101783 H 5.543936 0.965027 4.017231 0.130080 H 5.272680 0.901639 1.743014 0.111170 H 7.680929 1.971114 18.092296 0.135152 H 7.403980 1.845629 15.803323 0.102702 H 4.064846 3.847141 15.973013 0.108182 H 4.249738 4.058116 18.258298 0.133788 H 6.207574 8.280377 8.268709 0.117629 H 3.907336 7.936411 8.165419 0.120475 H 4.080535 7.803358 4.157410 0.113140 H 6.371196 8.173060 4.258855 0.109781 H 9.029498 3.923458 8.394132 0.117605 H 8.198864 1.755441 8.373843 0.117949 H 8.349598 1.729084 4.336323 0.114396 H 9.254457 3.900443 4.371367 0.118971 H 11.340682 9.762364 10.074434 0.105303 H 11.641703 9.739793 12.324674 0.130481 H 10.636806 5.830526 12.346807 0.131883 H 10.366021 5.968197 10.076278 0.101783 H 10.594153 9.655961 14.427357 0.130080 H 10.865409 9.719349 16.701574 0.111170 H 8.457160 8.649874 0.352292 0.135152 H 8.734109 8.775359 2.641265 0.102702 H 12.073243 6.773847 2.471575 0.108182 H 11.888351 6.562872 0.186290 0.133788 C 9.609153 2.396174 12.171584 -0.024453 C 10.349938 2.444267 10.998508 -0.111739 C 11.732701 2.649454 11.063064 -0.099667 C 12.366364 2.800017 12.280407 -0.013129 C 11.633786 2.726343 13.464549 -0.114714 C 10.259000 2.512911 13.399993 -0.129426 C 8.101503 2.254052 12.118094 0.581048 C 2.987526 3.001017 12.341274 0.593194 C 6.898935 6.518458 12.068294 -0.021064 C 7.230176 7.145207 10.858329 -0.107375 C 7.738051 8.440051 10.871240 -0.115546 C 7.950558 9.104835 12.081205 -0.028670 C 7.639543 8.459657 13.298548 -0.121258 C 7.101260 7.151288 13.278259 -0.120310 C 6.285767 5.125693 12.055383 0.599127 C 4.863077 0.210663 12.092272 0.586210 C 4.938260 1.654774 7.909039 0.116275 C 4.763905 1.659564 6.553362 -0.179393 C 4.983863 2.828205 5.811890 0.129700 C 5.359932 3.982598 6.536762 -0.179787 C 5.512173 3.891381 7.901661 0.108232 C 4.836043 2.828834 4.332634 -0.010416 C 5.190457 1.708048 3.583783 -0.110070 C 5.029732 1.670202 2.205973 -0.139816 C 4.514579 2.759976 1.494012 -0.035352 C 4.169236 3.881792 2.242862 0.134431 C 4.349605 3.936068 3.616984 0.136019 C 4.331989 2.679270 0.020289 0.143196 C 6.929722 2.344628 17.690204 -0.205588 C 6.750508 2.273734 16.308705 0.093879 C 4.788511 3.453514 16.404617 0.110203 C 4.892457 3.579069 17.787961 -0.198354 C 6.528936 8.224814 6.273004 -0.024453 C 5.788151 8.176721 7.446080 -0.111739 C 4.405388 7.971534 7.381524 -0.099667 C 3.771725 7.820971 6.164181 -0.013129 C 4.504303 7.894645 4.980039 -0.114714 C 5.879089 8.108077 5.044595 -0.129426 C 8.036586 8.366936 6.326494 0.581048 C 13.150563 7.619971 6.103314 0.593194 C 9.239154 4.102530 6.376294 -0.021064 C 8.907913 3.475781 7.586259 -0.107375 C 8.400038 2.180937 7.573348 -0.115546 C 8.187531 1.516153 6.363383 -0.028670 C 8.498546 2.161331 5.146040 -0.121258 C 9.036829 3.469700 5.166329 -0.120310 C 9.852322 5.495295 6.389205 0.599127 C 7.639093 0.102804 6.352316 0.586210 C 11.199829 8.966214 10.535549 0.116275 C 11.374184 8.961424 11.891226 -0.179393 C 11.154226 7.792783 12.632698 0.129700 C 10.778157 6.638390 11.907826 -0.179787 C 10.625916 6.729607 10.542927 0.108232 C 11.302046 7.792154 14.111954 -0.010416 C 10.947632 8.912940 14.860805 -0.110070 C 11.108357 8.950786 16.238615 -0.139816 C 11.623510 7.861012 16.950576 -0.035352 C 11.968853 6.739196 16.201726 0.134431 C 11.788484 6.684920 14.827604 0.136019 C 10.188930 7.628251 -0.020289 0.143196 C 9.208367 8.276360 0.754384 -0.205588 C 9.387581 8.347254 2.135883 0.093879 C 11.349578 7.167474 2.039971 0.110203 C 11.245632 7.041919 0.656627 -0.198354 N 5.303630 2.740761 8.611778 -0.203730 N 5.690455 2.786479 15.668678 -0.183332 N 10.834459 7.880227 9.832810 -0.203730 N 10.447634 7.834509 2.775910 -0.183332 O 7.553900 2.222468 10.987441 -0.538409 O 7.498642 2.232880 13.237681 -0.582986 O 3.524264 3.053499 13.488527 -0.564426 O 3.591734 3.093562 11.236443 -0.563326 O 6.113890 4.592100 10.922885 -0.550050 O 6.015774 4.601263 13.160214 -0.561079 O 5.065224 0.740912 13.210014 -0.560685 O 5.058073 0.729468 10.959774 -0.540128 O 8.584189 8.398520 7.457147 -0.538409 O 8.639447 8.388108 5.206907 -0.582986 O 12.613825 7.567489 4.956061 -0.564426 O 12.546355 7.527426 7.208145 -0.563326 O 10.024199 6.028888 7.521703 -0.550050 O 10.122315 6.019725 5.284374 -0.561079 O 11.072865 9.880076 5.234574 -0.560685 O 11.080016 9.891520 7.484814 -0.540128 F 3.957520 5.067404 4.258855 -0.098328 F 3.691230 5.014646 1.639724 -0.131798 F 12.180569 5.553584 14.185733 -0.098328 F 12.446859 5.606342 16.804864 -0.131798 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 5.549036 2.672792 10.641052 0.845272 99.904261 0.20007773E+04 0.64742775E+05 17.799727 14.832938 0.346874 1.962043 0.996569 47.194861 129.923516 0.459015 0.412370 -1.135230 0.002132 0.001415 -0.012384 0.012645 0.002407 -0.015020 0.007358 0.002225 -0.327582 -0.110897 0.053078 0.057819 21.491613 21.748521 2.687500 -0.095775 22.440322 -0.469250 20.285996 -0.000000 2 Zn 5.529527 2.685967 13.642171 0.847153 105.159557 0.20182382E+04 0.65489533E+05 18.338244 14.824800 0.282146 1.942143 0.996527 47.351831 130.795834 0.462243 0.408354 -1.137320 0.001510 -0.002656 0.005687 0.006456 -0.003511 -0.001378 -0.006469 -0.003387 -0.303659 -0.101507 0.046852 0.054655 22.635022 23.610138 1.835388 0.513857 21.984270 0.950752 22.310658 -0.000000 3 Zn 10.589053 7.948196 7.803536 0.845272 99.904261 0.20007773E+04 0.64742775E+05 17.799726 14.832937 0.346874 1.962043 0.996569 47.194861 129.923514 0.459015 0.412370 -1.135230 -0.002132 -0.001415 0.012384 0.012645 0.002407 -0.015020 0.007358 0.002225 -0.327582 -0.110897 0.053078 0.057819 21.491613 21.748521 2.687500 -0.095775 22.440322 -0.469250 20.285995 -0.000000 4 Zn 10.608562 7.935021 4.802417 0.847153 105.159558 0.20182383E+04 0.65489533E+05 18.338244 14.824800 0.282146 1.942143 0.996527 47.351831 130.795833 0.462243 0.408354 -1.137320 -0.001510 0.002656 -0.005687 0.006456 -0.003511 -0.001378 -0.006469 -0.003387 -0.303659 -0.101507 0.046852 0.054655 22.635022 23.610138 1.835388 0.513857 21.984270 0.950752 22.310657 -0.000000 5 H 9.930515 2.340611 10.175879 0.117628 0.998926 0.70168158E+01 0.66754626E+02 1.650669 1.546656 -1.094066 2.363009 0.996654 3.471252 9.608918 0.503601 1.278434 -0.708145 -0.015397 -0.004473 -0.035724 0.039157 0.001663 0.001275 0.003556 0.011869 0.034522 -0.012391 0.000161 0.012230 1.692958 1.728830 0.080998 0.427067 1.332042 0.070820 2.018001 0.000000 6 H 12.230753 2.684577 10.279169 0.120475 1.042360 0.76007868E+01 0.72714835E+02 1.617109 1.550902 -0.921100 2.444585 0.998970 3.228134 8.548994 0.539511 1.186702 -0.731919 0.020783 0.001063 -0.035679 0.041304 0.001212 -0.002954 0.000775 0.010311 0.048486 -0.013420 -0.003201 0.016620 1.631498 1.804835 0.007584 -0.335788 1.302972 -0.002795 1.786687 0.000000 7 H 12.057554 2.817630 14.287178 0.113140 1.278589 0.96385352E+01 0.98143579E+02 1.875649 1.763773 -1.137792 2.336249 0.996483 3.518136 9.706441 0.496992 1.210335 -0.726146 0.015723 0.001643 0.036016 0.039333 0.001559 -0.000393 -0.002329 0.014807 0.059014 -0.017541 -0.002288 0.019829 1.909097 2.010005 0.074679 0.416865 1.551526 0.121667 2.165761 0.000000 8 H 9.766893 2.447928 14.185733 0.109781 1.103961 0.80165993E+01 0.77895813E+02 1.689977 1.597874 -1.038938 2.378778 0.998138 3.381026 9.090371 0.527784 1.194335 -0.729106 -0.016553 -0.002349 0.032519 0.036565 0.002073 -0.000272 -0.000352 0.011199 0.053293 -0.014856 -0.002916 0.017772 1.724827 1.891307 0.112585 -0.417717 1.364931 -0.073291 1.918244 0.000000 9 H 7.108591 6.697530 10.050456 0.117605 0.986595 0.71006471E+01 0.68150315E+02 1.677205 1.588479 -1.029980 2.392835 0.997536 3.544034 10.043723 0.478895 1.332589 -0.696753 -0.002382 -0.018118 -0.035781 0.040177 0.001932 -0.001922 0.005805 -0.007160 0.038176 -0.010955 -0.003763 0.014718 1.718552 1.405783 0.163204 0.150893 1.753886 0.319674 1.995986 0.000001 10 H 7.939225 8.865547 10.070745 0.117949 1.025464 0.74662917E+01 0.72968411E+02 1.749146 1.649463 -1.317395 2.255312 0.993987 3.770018 10.978341 0.458632 1.366505 -0.688560 0.006853 0.017481 -0.032653 0.037667 0.002870 -0.002172 -0.006004 -0.008847 0.022890 -0.009099 -0.002531 0.011630 1.802045 1.490960 0.173932 -0.112471 1.788393 -0.323793 2.126783 0.000000 11 H 7.788491 8.891904 14.108265 0.114396 1.172989 0.88371557E+01 0.87750294E+02 1.747141 1.671135 -1.022552 2.389782 0.997938 3.379423 9.104687 0.520509 1.185065 -0.732495 0.003926 0.017392 0.035181 0.039441 0.004474 -0.002618 0.002034 -0.011591 0.052831 -0.016417 -0.001542 0.017959 1.763337 1.497195 0.149484 0.153434 1.764218 0.345688 2.028598 0.000000 12 H 6.883632 6.720545 14.073221 0.118971 1.128601 0.82956071E+01 0.80837731E+02 1.681249 1.601461 -1.042965 2.383039 0.998066 3.288759 8.691802 0.542156 1.159353 -0.738738 -0.009145 -0.016122 0.033565 0.038343 0.003786 -0.001456 -0.000493 -0.008701 0.052371 -0.014540 -0.003007 0.017547 1.697851 1.432219 0.207197 -0.194110 1.720535 -0.334006 1.940798 -0.000000 13 H 4.797407 0.858624 8.370154 0.105303 1.067542 0.74918502E+01 0.72903146E+02 1.773782 1.634643 -1.074378 2.372545 0.996890 3.598624 10.281681 0.470610 1.337482 -0.695851 -0.005851 -0.042913 0.022258 0.048694 0.006838 0.001531 -0.004522 -0.017087 -0.002502 -0.011397 -0.001058 0.012455 1.866773 1.421174 0.178655 -0.091795 2.303653 -0.494121 1.875491 0.000000 14 H 4.496386 0.881195 6.119914 0.130481 1.009464 0.73954691E+01 0.72028343E+02 1.735901 1.647969 -1.118759 2.362899 0.995853 3.587914 10.394294 0.456673 1.377094 -0.687957 -0.009320 -0.031183 -0.015963 0.036250 0.005145 0.004604 0.001263 -0.013085 0.013696 -0.011591 0.003161 0.008429 1.782680 1.454620 0.263677 0.096595 2.185848 0.284366 1.707572 0.000000 15 H 5.501283 4.790462 6.097781 0.131883 1.016061 0.75279110E+01 0.73747346E+02 1.748997 1.667177 -1.241808 2.304162 0.994633 3.653129 10.662719 0.451558 1.384587 -0.686064 0.007340 0.032936 -0.015887 0.037297 0.007709 -0.002666 -0.000556 -0.021917 0.013875 -0.015985 0.004626 0.011358 1.780859 1.414307 0.081954 0.037886 2.231301 -0.343076 1.696968 0.000000 16 H 5.772068 4.652791 8.368310 0.101783 1.040498 0.73726681E+01 0.71247288E+02 1.725199 1.608208 -0.990141 2.411667 0.997872 3.528863 9.951747 0.481805 1.315500 -0.700790 0.013381 0.041321 0.021544 0.048483 0.008451 0.000696 0.000467 -0.020010 -0.003406 -0.012550 -0.001145 0.013695 1.791199 1.436858 0.239374 0.179843 2.134192 0.440402 1.802547 0.000000 17 H 5.543936 0.965027 4.017231 0.130080 0.912895 0.63418695E+01 0.59843124E+02 1.661061 1.552816 -1.246442 2.302740 0.994722 3.638006 10.606455 0.455255 1.425786 -0.677395 0.016263 -0.031996 0.016414 0.039467 -0.007032 -0.000732 0.002094 -0.017636 0.014477 -0.013691 0.003846 0.009846 1.725734 1.438277 -0.276303 0.214255 1.925205 -0.338268 1.813718 0.000000 18 H 5.272680 0.901639 1.743014 0.111170 1.050931 0.74368220E+01 0.71655959E+02 1.690454 1.579311 -1.195486 2.308406 0.995426 3.554155 9.842647 0.505431 1.257706 -0.712337 0.010130 -0.028768 -0.014162 0.033627 -0.003951 0.004620 -0.000191 -0.011034 0.012842 -0.010239 0.003525 0.006714 1.738982 1.304880 -0.225908 -0.088595 2.058566 0.345371 1.853499 -0.000000 19 H 7.680929 1.971114 18.092296 0.135152 1.100664 0.80359903E+01 0.77700483E+02 1.664405 1.586969 -0.888070 2.471072 0.999208 3.158651 8.319919 0.539005 1.175246 -0.736108 0.032867 -0.011952 0.015468 0.038241 -0.011786 0.002488 0.002925 0.022287 0.009154 -0.018376 0.003569 0.014806 1.676360 1.748094 -0.262205 0.244580 1.492892 -0.130023 1.788094 -0.000000 20 H 7.403980 1.845629 15.803323 0.102702 1.111871 0.76828555E+01 0.74461916E+02 1.754481 1.603397 -0.950635 2.429480 0.998214 3.457214 9.531263 0.503621 1.254847 -0.714364 0.034155 -0.021203 -0.025258 0.047478 -0.011948 0.003791 0.005676 0.015973 -0.008637 -0.016358 0.000521 0.015837 1.844401 1.812142 -0.326814 -0.468988 1.681806 0.298685 2.039255 -0.000000 21 H 4.064846 3.847141 15.973013 0.108182 1.180824 0.81741442E+01 0.80612773E+02 1.842615 1.667028 -1.054221 2.388039 0.997019 3.504054 9.805029 0.487158 1.274895 -0.710197 -0.037208 0.021524 -0.021824 0.048208 -0.010527 0.000485 -0.001801 0.008060 0.006662 -0.012482 0.002072 0.010410 1.943698 2.199311 -0.448350 0.522558 1.628122 -0.214778 2.003662 0.000000 22 H 4.249738 4.058116 18.258298 0.133788 1.167082 0.84466207E+01 0.83438878E+02 1.788785 1.669675 -1.041934 2.399548 0.997917 3.340152 9.156756 0.500966 1.237691 -0.720163 -0.027351 0.017310 0.018464 0.037264 -0.012506 -0.004575 -0.001907 0.014507 0.013170 -0.017374 0.004036 0.013339 1.832526 1.897844 -0.426331 -0.258579 1.675896 0.296325 1.923837 0.000000 23 H 6.207574 8.280377 8.268709 0.117629 0.998927 0.70168172E+01 0.66754640E+02 1.650669 1.546655 -1.094066 2.363009 0.996654 3.471252 9.608917 0.503601 1.278434 -0.708145 0.015397 0.004473 0.035724 0.039157 0.001663 0.001275 0.003556 0.011869 0.034522 -0.012391 0.000161 0.012230 1.692957 1.728830 0.080998 0.427067 1.332042 0.070820 2.018000 0.000000 24 H 3.907336 7.936411 8.165419 0.120475 1.042360 0.76007881E+01 0.72714852E+02 1.617109 1.550903 -0.921100 2.444584 0.998970 3.228134 8.548995 0.539510 1.186702 -0.731919 -0.020783 -0.001063 0.035679 0.041304 0.001212 -0.002954 0.000775 0.010311 0.048486 -0.013420 -0.003201 0.016620 1.631498 1.804835 0.007584 -0.335788 1.302972 -0.002795 1.786687 0.000000 25 H 4.080535 7.803358 4.157410 0.113140 1.278589 0.96385372E+01 0.98143609E+02 1.875649 1.763773 -1.137792 2.336249 0.996483 3.518136 9.706443 0.496992 1.210335 -0.726146 -0.015723 -0.001643 -0.036016 0.039333 0.001559 -0.000393 -0.002329 0.014807 0.059014 -0.017541 -0.002287 0.019829 1.909098 2.010006 0.074679 0.416865 1.551526 0.121667 2.165762 0.000000 26 H 6.371196 8.173060 4.258855 0.109781 1.103961 0.80166034E+01 0.77895862E+02 1.689977 1.597874 -1.038938 2.378778 0.998138 3.381027 9.090374 0.527784 1.194334 -0.729106 0.016553 0.002349 -0.032519 0.036565 0.002073 -0.000272 -0.000352 0.011199 0.053293 -0.014856 -0.002916 0.017772 1.724828 1.891307 0.112585 -0.417718 1.364931 -0.073291 1.918244 -0.000000 27 H 9.029498 3.923458 8.394132 0.117605 0.986595 0.71006471E+01 0.68150315E+02 1.677205 1.588479 -1.029980 2.392835 0.997536 3.544034 10.043723 0.478895 1.332589 -0.696753 0.002382 0.018118 0.035781 0.040177 0.001932 -0.001922 0.005805 -0.007160 0.038176 -0.010955 -0.003763 0.014718 1.718552 1.405783 0.163204 0.150893 1.753886 0.319674 1.995986 0.000001 28 H 8.198864 1.755441 8.373843 0.117949 1.025464 0.74662917E+01 0.72968411E+02 1.749146 1.649463 -1.317395 2.255313 0.993987 3.770018 10.978341 0.458632 1.366505 -0.688560 -0.006853 -0.017481 0.032653 0.037667 0.002870 -0.002172 -0.006004 -0.008847 0.022890 -0.009099 -0.002531 0.011630 1.802045 1.490960 0.173932 -0.112471 1.788393 -0.323793 2.126783 0.000000 29 H 8.349598 1.729084 4.336323 0.114396 1.172988 0.88371460E+01 0.87750172E+02 1.747140 1.671135 -1.022551 2.389782 0.997938 3.379421 9.104680 0.520509 1.185065 -0.732495 -0.003926 -0.017392 -0.035181 0.039441 0.004474 -0.002618 0.002034 -0.011591 0.052831 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0.10467932E+05 8.936253 6.822973 0.146472 2.106346 0.997666 26.002466 69.230958 0.681293 0.387209 -1.107371 0.016189 0.017583 0.137055 0.139123 -0.024078 -0.010603 -0.006457 0.027721 -0.221868 -0.075608 0.010589 0.065019 10.686029 9.399237 -2.942483 0.358382 6.887057 0.931238 15.771791 -0.000000 107 N 10.834459 7.880227 9.832810 -0.203730 34.521575 0.48489444E+03 0.11474961E+05 8.820904 7.102384 0.140309 2.100594 0.996723 26.549338 71.564342 0.663452 0.390115 -1.104353 0.019362 -0.006070 0.136853 0.138349 0.011390 -0.010743 0.000641 -0.059257 -0.218667 -0.074344 0.006145 0.068200 10.014374 5.544481 1.560322 0.480392 11.393704 -0.188995 13.104936 -0.000001 108 N 10.447634 7.834509 2.775910 -0.183332 35.237083 0.45085145E+03 0.10467932E+05 8.936252 6.822972 0.146472 2.106346 0.997666 26.002466 69.230955 0.681293 0.387209 -1.107371 -0.016189 -0.017583 -0.137055 0.139123 -0.024078 -0.010603 -0.006457 0.027721 -0.221868 -0.075608 0.010589 0.065019 10.686028 9.399236 -2.942482 0.358381 6.887057 0.931238 15.771789 -0.000000 109 O 7.553900 2.222468 10.987441 -0.538409 36.055614 0.57488259E+03 0.14026508E+05 8.634734 7.424565 0.400430 2.192959 0.995528 27.220250 71.635539 0.698138 0.359579 -1.140707 -0.000257 0.001826 0.014897 0.015011 -0.003489 0.054631 0.000511 -0.080289 0.026511 -0.078761 0.035547 0.043214 9.647139 12.015882 0.192815 3.565854 6.522493 0.188982 10.403041 -0.000000 110 O 7.498642 2.232880 13.237681 -0.582986 40.549769 0.62558926E+03 0.15626851E+05 9.433319 7.782676 0.203843 2.105212 0.996522 28.503961 76.493739 0.675342 0.363078 -1.135242 0.000854 0.008438 -0.030542 0.031697 0.001940 -0.069085 -0.000897 -0.062457 0.013089 -0.086152 0.028929 0.057223 10.902432 14.257803 0.205576 -5.036284 6.937033 -0.322810 11.512460 -0.000001 111 O 3.524264 3.053499 13.488527 -0.564426 38.190009 0.57845528E+03 0.14177816E+05 9.086050 7.478100 0.192820 2.108162 0.996569 28.054928 74.724853 0.689323 0.362530 -1.134985 0.001198 0.005995 -0.031432 0.032021 -0.002964 0.064561 -0.000207 -0.053353 -0.000995 -0.079340 0.026726 0.052614 10.534569 14.935708 -0.609192 4.411574 6.148948 0.471986 10.519053 -0.000000 112 O 3.591734 3.093562 11.236443 -0.563326 35.209835 0.53754304E+03 0.12926528E+05 8.532426 7.156124 0.289429 2.133531 0.998202 27.872282 73.365337 0.712958 0.357251 -1.139960 -0.007042 0.012564 0.016580 0.021962 -0.000961 -0.064305 0.000539 -0.097467 -0.024728 -0.093256 0.040318 0.052938 9.801167 14.231880 -0.326123 -4.583157 5.810195 -0.060303 9.361427 -0.000001 113 O 6.113890 4.592100 10.922885 -0.550050 35.623374 0.53852975E+03 0.12948048E+05 8.599166 7.172795 0.319556 2.156443 0.997667 27.416611 72.011676 0.711071 0.358260 -1.139873 -0.008719 -0.000993 0.022131 0.023808 -0.026490 0.021652 0.059961 0.047541 0.008954 -0.083776 0.033298 0.050478 9.852248 6.634092 2.763344 1.475556 12.811011 3.855984 10.111641 -0.000001 114 O 6.015774 4.601263 13.160214 -0.561079 36.501564 0.54802640E+03 0.13250573E+05 8.768166 7.246787 0.244094 2.119957 0.998188 27.893341 73.769180 0.704940 0.359353 -1.137589 -0.005661 0.005302 -0.030697 0.031662 -0.027874 -0.017822 -0.060974 0.059881 -0.045916 -0.088282 0.037879 0.050404 10.127898 7.128539 3.140243 -2.211127 13.084108 -4.464901 10.171046 -0.000001 115 O 5.065224 0.740912 13.210014 -0.560685 37.319509 0.57642489E+03 0.14135278E+05 8.956243 7.491538 0.160910 2.098937 0.996264 28.085105 75.164967 0.684091 0.365116 -1.131396 -0.007925 0.000305 -0.022371 0.023735 -0.023811 0.024102 0.052552 0.066317 -0.018135 -0.081623 0.034514 0.047110 10.304049 6.888538 1.715194 1.648803 13.933338 4.156274 10.090272 -0.000000 116 O 5.058073 0.729468 10.959774 -0.540128 37.521715 0.58144170E+03 0.14270637E+05 8.979040 7.522080 0.136886 2.102019 0.995576 27.623746 73.648375 0.683861 0.364923 -1.133019 -0.006598 -0.001573 0.015641 0.017049 -0.017337 -0.022600 -0.052764 0.052722 0.037171 -0.075100 0.024307 0.050793 10.395006 6.685794 1.894333 -1.307881 13.966856 -4.129534 10.532368 -0.000000 117 O 8.584189 8.398520 7.457147 -0.538409 36.055614 0.57488259E+03 0.14026508E+05 8.634734 7.424565 0.400430 2.192959 0.995528 27.220250 71.635539 0.698138 0.359579 -1.140707 0.000257 -0.001826 -0.014897 0.015011 -0.003489 0.054631 0.000511 -0.080289 0.026511 -0.078761 0.035547 0.043214 9.647139 12.015882 0.192815 3.565854 6.522493 0.188982 10.403041 -0.000000 118 O 8.639447 8.388108 5.206907 -0.582986 40.549769 0.62558926E+03 0.15626851E+05 9.433319 7.782676 0.203843 2.105212 0.996522 28.503961 76.493739 0.675342 0.363078 -1.135242 -0.000854 -0.008438 0.030542 0.031697 0.001941 -0.069085 -0.000897 -0.062457 0.013089 -0.086152 0.028929 0.057223 10.902432 14.257803 0.205576 -5.036284 6.937034 -0.322810 11.512460 -0.000001 119 O 12.613825 7.567489 4.956061 -0.564426 38.190007 0.57845525E+03 0.14177815E+05 9.086050 7.478100 0.192820 2.108162 0.996569 28.054927 74.724850 0.689323 0.362530 -1.134985 -0.001198 -0.005995 0.031432 0.032021 -0.002964 0.064561 -0.000207 -0.053353 -0.000995 -0.079340 0.026726 0.052614 10.534569 14.935707 -0.609192 4.411573 6.148947 0.471986 10.519052 -0.000000 120 O 12.546355 7.527426 7.208145 -0.563326 35.209837 0.53754307E+03 0.12926529E+05 8.532426 7.156124 0.289429 2.133531 0.998202 27.872283 73.365340 0.712958 0.357251 -1.139960 0.007042 -0.012565 -0.016580 0.021962 -0.000961 -0.064305 0.000539 -0.097467 -0.024728 -0.093256 0.040318 0.052938 9.801168 14.231881 -0.326123 -4.583157 5.810195 -0.060303 9.361427 -0.000001 121 O 10.024199 6.028888 7.521703 -0.550050 35.623374 0.53852974E+03 0.12948048E+05 8.599166 7.172795 0.319556 2.156443 0.997667 27.416610 72.011675 0.711071 0.358260 -1.139873 0.008719 0.000993 -0.022131 0.023807 -0.026490 0.021652 0.059961 0.047541 0.008954 -0.083776 0.033298 0.050478 9.852248 6.634093 2.763345 1.475556 12.811012 3.855984 10.111641 -0.000001 122 O 10.122315 6.019725 5.284374 -0.561079 36.501564 0.54802640E+03 0.13250573E+05 8.768166 7.246787 0.244094 2.119957 0.998188 27.893341 73.769180 0.704940 0.359353 -1.137589 0.005661 -0.005302 0.030697 0.031662 -0.027874 -0.017822 -0.060974 0.059881 -0.045916 -0.088282 0.037879 0.050404 10.127898 7.128539 3.140243 -2.211127 13.084108 -4.464901 10.171046 -0.000001 123 O 11.072865 9.880076 5.234574 -0.560685 37.319506 0.57642484E+03 0.14135277E+05 8.956242 7.491537 0.160910 2.098937 0.996264 28.085105 75.164964 0.684091 0.365116 -1.131396 0.007925 -0.000305 0.022371 0.023735 -0.023811 0.024102 0.052552 0.066317 -0.018135 -0.081623 0.034514 0.047110 10.304048 6.888538 1.715194 1.648802 13.933337 4.156273 10.090271 -0.000000 124 O 11.080016 9.891520 7.484814 -0.540128 37.521716 0.58144172E+03 0.14270638E+05 8.979041 7.522081 0.136886 2.102019 0.995576 27.623746 73.648377 0.683861 0.364923 -1.133019 0.006598 0.001573 -0.015641 0.017049 -0.017337 -0.022600 -0.052764 0.052722 0.037171 -0.075100 0.024307 0.050793 10.395007 6.685794 1.894333 -1.307881 13.966857 -4.129534 10.532369 -0.000000 125 F 3.957520 5.067404 4.258855 -0.098328 14.959452 0.19050369E+03 0.34744204E+04 4.647845 4.128021 0.952777 2.565855 0.998226 18.008962 39.028980 1.001187 0.335438 -1.178127 0.027337 -0.080552 -0.035401 0.092137 -0.043719 -0.027015 0.078633 -0.112106 -0.072317 -0.069419 -0.059034 0.128453 4.980755 3.644602 -1.143023 -0.292849 6.613857 1.816589 4.683808 0.000000 126 F 3.691230 5.014646 1.639724 -0.131798 12.366943 0.15714198E+03 0.27391510E+04 4.036701 3.704186 1.197930 2.638806 0.999137 18.152270 38.821912 1.073143 0.327435 -1.181861 0.036167 -0.089310 0.047653 0.107494 -0.059409 0.036136 -0.065613 -0.103251 -0.089705 -0.069585 -0.059253 0.128838 4.163140 3.464623 -1.113905 0.627358 4.901981 -0.782802 4.122817 0.000000 127 F 12.180569 5.553584 14.185733 -0.098328 14.959450 0.19050367E+03 0.34744200E+04 4.647845 4.128021 0.952777 2.565855 0.998226 18.008962 39.028979 1.001188 0.335438 -1.178127 -0.027337 0.080552 0.035401 0.092137 -0.043719 -0.027015 0.078633 -0.112106 -0.072317 -0.069419 -0.059034 0.128453 4.980755 3.644601 -1.143023 -0.292849 6.613856 1.816588 4.683807 0.000000 128 F 12.446859 5.606342 16.804864 -0.131798 12.366945 0.15714202E+03 0.27391517E+04 4.036702 3.704187 1.197930 2.638806 0.999137 18.152270 38.821914 1.073143 0.327435 -1.181861 -0.036167 0.089310 -0.047653 0.107494 -0.059409 0.036136 -0.065613 -0.103251 -0.089705 -0.069585 -0.059253 0.128838 4.163141 3.464624 -1.113905 0.627358 4.901982 -0.782802 4.122817 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000005 The total net atomic charge of the unit cell is 0.000009 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= 82886 The rms potential error without charges in kcal/mol is= 9.04510 The rms potential error with partial charges in kcal/mol is= 0.57334 The RRMSE value at monopole order= 0.06339 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.57301 The RRMSE value at monopole order with cloud penetration is= 0.06335 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.48873 The RRMSE value at dipole order= 0.05403 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47506 The RRMSE value at dipole order with cloud penetration= 0.05252 ****************************************************** 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.