196 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.164400 0.000000 0.000000 }, { 4.494084 14.492070 0.000000 }, { 4.461090 1.463755 21.772520 }] Zn 19.580919 11.369403 14.527932 0.839896 Zn 19.572568 11.365055 17.455247 0.843772 Zn 4.538700 4.586567 7.244588 0.839867 Zn 4.547006 4.590770 4.317273 0.843771 H 18.630460 12.729136 19.993705 0.107344 H 14.746034 11.360346 0.452868 0.147280 H 21.988762 10.030736 21.546086 0.146733 H 21.295282 9.954054 19.349239 0.098108 H 16.465068 7.260918 4.489494 0.121388 H 17.020424 7.513861 6.742949 0.124874 H 18.836855 13.589205 5.626019 0.132929 H 18.200995 13.356126 3.387804 0.129974 H 17.521670 12.443742 10.165590 0.146471 H 17.933579 12.616832 12.416868 0.105148 H 5.445283 9.805972 12.231802 0.105997 H 5.098037 9.552150 9.965282 0.147870 H 8.634647 11.641596 17.742427 0.115540 H 10.928447 11.779886 17.794681 0.112045 H 11.081170 10.609850 13.971426 0.112240 H 8.771946 10.550535 13.908286 0.116172 H 12.973683 10.871569 17.864353 0.111286 H 15.247996 11.070462 17.955797 0.116586 H 15.313508 12.040715 14.065048 0.110834 H 13.021828 11.854001 13.982312 0.111249 H 15.565070 1.232937 17.929670 0.115653 H 16.338181 3.400380 17.942734 0.110646 H 17.380290 3.045077 14.102061 0.112119 H 21.037530 15.389407 14.080289 0.118582 H 18.051567 4.881352 17.984102 0.112283 H 18.914894 7.025915 18.023292 0.114151 H 18.045184 7.414597 14.126011 0.117028 H 17.191502 5.275113 14.097707 0.115963 H 5.489114 3.226689 1.778815 0.107344 H 9.373540 4.595479 21.319652 0.147280 H 2.130812 5.925089 0.226434 0.146733 H 2.824292 6.001771 2.423281 0.098108 H 7.654506 8.694907 17.283026 0.121388 H 7.099150 8.441964 15.029571 0.124874 H 5.282719 2.366620 16.146501 0.132929 H 5.918579 2.599699 18.384716 0.129974 H 6.597904 3.512083 11.606930 0.146471 H 6.185995 3.338993 9.355652 0.105151 H 18.674291 6.149853 9.540718 0.105998 H 19.021537 6.403675 11.807238 0.147871 H 15.484927 4.314229 4.030093 0.115540 H 13.191127 4.175939 3.977839 0.112045 H 13.038404 5.345975 7.801094 0.112239 H 15.347628 5.405290 7.864234 0.116172 H 11.145891 5.084256 3.908167 0.111286 H 8.871578 4.885363 3.816723 0.116586 H 8.806066 3.915110 7.707472 0.110834 H 11.097746 4.101824 7.790208 0.111249 H 4.060420 0.230818 3.842850 0.115652 H 7.781393 12.555445 3.829786 0.110645 H 6.739284 12.910748 7.670459 0.112118 H 3.082044 0.566418 7.692231 0.118582 H 6.068007 11.074473 3.788418 0.112284 H 5.204680 8.929910 3.749228 0.114151 H 6.074390 8.541228 7.646509 0.117028 H 6.928072 10.680712 7.674813 0.115963 C 19.310190 12.180998 20.312019 0.112397 C 19.656454 12.252046 21.646893 -0.208559 C 16.224950 9.989488 0.329201 0.256371 C 21.304362 10.585641 21.248673 -0.210098 C 20.886033 10.554023 19.931218 0.125353 C 17.211106 11.329240 2.091904 0.456575 C 17.605395 11.460935 3.509730 -0.063292 C 17.429089 10.362633 4.389993 0.026271 C 16.942087 9.118328 3.932770 -0.070781 C 16.554914 8.954979 2.509718 0.456173 C 16.789846 8.075506 4.797575 -0.048599 C 17.124482 8.229190 6.156615 -0.058394 C 17.594636 9.406352 6.613185 -0.056077 C 17.783374 10.515457 5.742720 0.029121 C 18.300325 11.726716 6.193411 -0.056062 C 18.477176 12.787838 5.322728 -0.064062 C 18.104836 12.638942 3.972396 -0.069715 C 18.686598 11.890191 7.609713 0.444099 C 17.961366 9.556383 8.058010 0.455139 C 18.812059 10.950060 9.842485 0.254737 C 18.147296 11.887286 10.571429 -0.208383 C 18.414244 11.998107 11.915882 0.117827 C 19.984379 10.346531 11.805060 0.115287 C 19.770837 10.174619 10.450810 -0.204272 C 6.965421 11.113004 15.777674 0.591343 C 8.456619 11.115917 15.821002 -0.031861 C 9.121473 11.457742 16.971462 -0.098379 C 10.503826 11.532602 17.004991 -0.155633 C 11.268928 11.244180 15.877175 0.077299 C 10.595335 10.846634 14.727803 -0.154813 C 9.205033 10.797903 14.692750 -0.103070 C 12.745350 11.351767 15.916801 0.075643 C 13.441943 11.113133 17.098831 -0.151128 C 14.804853 11.228063 17.152827 -0.102382 C 15.531557 11.576973 16.024575 -0.024961 C 14.842245 11.808586 14.832965 -0.104427 C 13.468407 11.696935 14.782452 -0.153411 C 17.028073 11.637770 16.070950 0.598936 C 20.044456 13.889864 16.002367 0.597937 C 20.489812 15.323150 16.011293 -0.019047 C 15.930149 1.595359 17.155439 -0.104064 C 16.402642 2.895999 17.163713 -0.158626 C 16.971442 3.462491 16.031977 0.068345 C 17.014770 2.688743 14.878469 -0.147151 C 16.520333 1.391651 14.866930 -0.095811 C 17.526043 4.842508 16.046130 0.083127 C 18.048055 5.388967 17.205298 -0.159560 C 18.568443 6.680345 17.233167 -0.104714 C 18.569406 7.450233 16.078788 -0.031191 C 18.048145 6.907490 14.905903 -0.109676 C 17.534711 5.622655 14.889138 -0.160373 C 19.077563 8.869885 16.091852 0.590806 C 4.809384 3.774827 1.460501 0.112397 C 4.463120 3.703779 0.125627 -0.208559 C 7.894624 5.966337 21.443319 0.256371 C 2.815212 5.370184 0.523847 -0.210098 C 3.233541 5.401802 1.841302 0.125352 C 6.908468 4.626585 19.680616 0.456575 C 6.514179 4.494890 18.262790 -0.063292 C 6.690485 5.593192 17.382527 0.026271 C 7.177487 6.837497 17.839750 -0.070781 C 7.564660 7.000846 19.262802 0.456173 C 7.329728 7.880319 16.974945 -0.048598 C 6.995092 7.726635 15.615905 -0.058392 C 6.524938 6.549473 15.159335 -0.056077 C 6.336200 5.440368 16.029800 0.029121 C 5.819249 4.229109 15.579109 -0.056062 C 5.642398 3.167987 16.449792 -0.064062 C 6.014738 3.316883 17.800124 -0.069715 C 5.432976 4.065634 14.162807 0.444099 C 6.158208 6.399442 13.714510 0.455139 C 5.307515 5.005765 11.930035 0.254737 C 5.972278 4.068539 11.201091 -0.208382 C 5.705330 3.957718 9.856638 0.117823 C 4.135195 5.609294 9.967460 0.115276 C 4.348737 5.781206 11.321710 -0.204269 C 17.154153 4.842821 5.994846 0.591344 C 15.662955 4.839908 5.951518 -0.031860 C 14.998101 4.498083 4.801058 -0.098379 C 13.615748 4.423223 4.767529 -0.155633 C 12.850646 4.711645 5.895345 0.077298 C 13.524239 5.109191 7.044717 -0.154814 C 14.914541 5.157922 7.079770 -0.103070 C 11.374224 4.604058 5.855719 0.075644 C 10.677631 4.842692 4.673689 -0.151128 C 9.314721 4.727762 4.619693 -0.102382 C 8.588017 4.378852 5.747945 -0.024962 C 9.277329 4.147239 6.939555 -0.104427 C 10.651167 4.258890 6.990068 -0.153411 C 7.091501 4.318055 5.701570 0.598946 C 4.075118 2.065961 5.770153 0.597944 C 3.629762 0.632675 5.761227 -0.019044 C 8.189425 14.360466 4.617081 -0.104066 C 7.716932 13.059826 4.608807 -0.158627 C 7.148132 12.493334 5.740543 0.068342 C 7.104804 13.267082 6.894051 -0.147152 C 7.599241 14.564174 6.905590 -0.095811 C 6.593531 11.113317 5.726390 0.083130 C 6.071519 10.566858 4.567222 -0.159560 C 5.551131 9.275480 4.539353 -0.104712 C 5.550168 8.505592 5.693732 -0.031196 C 6.071429 9.048335 6.866617 -0.109676 C 6.584863 10.333170 6.883382 -0.160372 C 5.042011 7.085940 5.680668 0.590812 N 19.925772 11.342785 19.456359 -0.192334 N 16.643316 10.100781 1.708707 -0.243901 N 18.508001 10.774989 8.443383 -0.237697 N 19.328085 11.258274 12.525731 -0.186112 N 4.193802 4.613040 2.316161 -0.192334 N 7.476258 5.855044 20.063813 -0.243901 N 5.611573 5.180836 13.329137 -0.237697 N 4.791489 4.697551 9.246789 -0.186079 O 17.358673 12.211604 1.289151 -0.428353 O 16.148422 7.910669 2.059027 -0.432502 O 19.168659 12.918043 8.067807 -0.426536 O 17.800497 8.666066 8.865335 -0.431632 O 19.089588 9.463656 14.988638 -0.556065 O 19.434606 9.349555 17.193106 -0.560015 O 19.691482 13.383626 17.107758 -0.567711 O 20.085862 13.284621 14.902201 -0.552486 O 6.407009 10.931663 14.669018 -0.550887 O 21.540122 11.298858 16.873703 -0.572085 O 17.632301 11.851384 14.988856 -0.569887 O 17.573512 11.445555 17.188969 -0.556172 O 6.760901 3.744221 20.483369 -0.428353 O 7.971152 8.045156 19.713493 -0.432503 O 4.950915 3.037782 13.704713 -0.426537 O 6.319077 7.289759 12.907185 -0.431631 O 5.029986 6.492169 6.783882 -0.556061 O 4.684968 6.606270 4.579414 -0.560008 O 4.428092 2.572199 4.664762 -0.567718 O 4.033712 2.671204 6.870319 -0.552504 O 17.712565 5.024162 7.103502 -0.550881 O 2.579452 4.656967 4.898817 -0.572084 O 6.487273 4.104441 6.783664 -0.569898 O 6.546062 4.510270 4.583551 -0.556171 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 19.580919 11.369403 14.527932 0.839896 108.530258 0.20051487E+04 0.64949734E+05 18.704042 14.738203 0.273877 1.942184 0.996192 47.304237 130.487706 0.465481 0.406232 -1.138966 0.000302 0.004919 -0.007405 0.008895 -0.006036 -0.008239 -0.008091 -0.008857 -0.316751 -0.106455 0.046100 0.060355 24.929969 23.973776 2.597661 2.898215 25.303998 1.622058 25.512134 0.000002 2 Zn 19.572568 11.365055 17.455247 0.843772 108.204853 0.20213894E+04 0.65608391E+05 18.659957 14.780278 0.264921 1.939105 0.996219 47.320117 130.666345 0.465640 0.405272 -1.139632 -0.003836 0.004973 0.011298 0.012927 -0.007101 -0.016893 0.009336 0.016014 -0.301513 -0.102786 0.039598 0.063188 24.738559 24.601374 2.038784 3.980767 24.742129 -0.113576 24.872175 0.000002 3 Zn 4.538700 4.586567 7.244588 0.839867 108.539652 0.20053648E+04 0.64959086E+05 18.705932 14.739721 0.273216 1.941953 0.996188 47.307384 130.502717 0.465418 0.406272 -1.138927 -0.000311 -0.004913 0.007370 0.008863 -0.006043 -0.008215 -0.008095 -0.008978 -0.316975 -0.106527 0.046090 0.060437 24.932395 23.975877 2.597426 2.897875 25.305955 1.620364 25.515354 0.000002 4 Zn 4.547006 4.590770 4.317273 0.843771 108.204855 0.20213861E+04 0.65608245E+05 18.659938 14.780246 0.264945 1.939112 0.996219 47.320088 130.666153 0.465641 0.405271 -1.139633 0.003835 -0.004976 -0.011299 0.012928 -0.007101 -0.016894 0.009331 0.016013 -0.301518 -0.102788 0.039599 0.063189 24.738570 24.601270 2.038821 3.980854 24.742071 -0.113394 24.872371 0.000002 5 H 18.630460 12.729136 19.993705 0.107344 1.207045 0.83826911E+01 0.81369281E+02 1.735519 1.590738 -0.781751 2.516088 0.999626 3.138709 8.105204 0.557422 1.131996 -0.748007 -0.036151 0.031938 -0.016761 0.051067 -0.019122 0.003764 0.004403 0.003280 0.009078 -0.022042 0.004360 0.017683 1.820332 1.971157 -0.468090 0.364348 1.723973 -0.251928 1.765866 -0.000004 6 H 14.746034 11.360346 0.452868 0.147280 1.009854 0.70747125E+01 0.65816977E+02 1.534902 1.459651 -0.836530 2.507428 0.999614 2.937978 7.425780 0.582983 1.129330 -0.748499 -0.018218 0.024886 0.022538 0.038199 -0.013962 -0.000834 0.005234 -0.000359 0.016775 -0.017189 0.003603 0.013586 1.562587 1.467825 -0.257398 -0.157313 1.518108 0.298349 1.701828 -0.000006 7 H 21.988762 10.030736 21.546086 0.146733 1.099443 0.80161096E+01 0.78372584E+02 1.737111 1.641030 -1.118396 2.375639 0.996700 3.297799 9.075284 0.497285 1.259797 -0.715012 0.028813 -0.020329 0.011469 0.037081 -0.008166 0.008793 0.000640 0.010275 0.004953 -0.012475 -0.001254 0.013730 1.774978 1.735472 -0.429334 0.227418 1.809956 -0.143941 1.779506 0.000001 8 H 21.295282 9.954054 19.349239 0.098108 1.096492 0.74901051E+01 0.73082368E+02 1.818805 1.641389 -1.217090 2.301331 0.994880 3.734169 10.779575 0.465388 1.348859 -0.692475 0.020630 -0.029587 -0.029970 0.046896 -0.007621 0.000346 0.008289 -0.003283 0.018292 -0.012660 0.000224 0.012436 1.954064 1.578689 -0.343325 -0.270526 1.989596 0.569734 2.293907 0.000001 9 H 16.465068 7.260918 4.489494 0.121388 1.087674 0.78097913E+01 0.77200151E+02 1.826921 1.692300 -1.307202 2.265945 0.994064 3.749929 10.987619 0.450589 1.375139 -0.687373 -0.011741 -0.034686 -0.011841 0.038486 0.003838 0.001962 0.004207 -0.010854 -0.012488 -0.005882 -0.004324 0.010206 1.925177 1.598733 0.407984 0.113041 2.473410 0.180571 1.703388 0.000000 10 H 17.020424 7.513861 6.742949 0.124874 1.062705 0.76757954E+01 0.75730373E+02 1.814822 1.689893 -1.341076 2.252309 0.993840 3.776357 11.141856 0.444973 1.395166 -0.683244 -0.002514 -0.030399 0.023690 0.038622 0.003848 -0.002446 -0.005498 -0.007531 0.003898 -0.006037 -0.003236 0.009273 1.906006 1.504730 0.223259 -0.024894 2.350560 -0.417970 1.862729 0.000000 11 H 18.836855 13.589205 5.626019 0.132929 1.076709 0.76423131E+01 0.73391830E+02 1.678342 1.574964 -0.865461 2.484756 0.999473 3.178991 8.502895 0.524005 1.217159 -0.725512 0.017895 0.039859 0.009841 0.044786 0.008355 0.000503 -0.002718 -0.025759 -0.015978 -0.012902 -0.005371 0.018273 1.738033 1.489929 0.328907 0.148035 2.191618 0.222278 1.532552 0.000001 12 H 18.200995 13.356126 3.387804 0.129974 1.095210 0.77328068E+01 0.73771318E+02 1.636739 1.537555 -0.855926 2.485258 0.999521 3.089137 7.982164 0.560016 1.146450 -0.743521 0.006262 0.035292 -0.022900 0.042534 0.007222 0.000535 -0.004984 -0.024188 -0.016204 -0.011969 -0.005762 0.017731 1.679889 1.306086 0.096640 0.021782 1.990089 -0.396337 1.743492 0.000001 13 H 17.521670 12.443742 10.165590 0.146471 1.006791 0.71261544E+01 0.66436443E+02 1.532312 1.465619 -0.878102 2.487477 0.999376 2.954424 7.482895 0.581215 1.130363 -0.748094 -0.022940 0.025513 -0.016188 0.037937 -0.014271 0.007009 0.002237 -0.003432 0.006361 -0.017746 0.003588 0.014158 1.551631 1.547171 -0.318749 0.189594 1.507650 -0.170081 1.600072 -0.000005 14 H 17.933579 12.616832 12.416868 0.105148 1.224131 0.84736638E+01 0.82667190E+02 1.763272 1.606435 -0.843727 2.483374 0.999390 3.206948 8.365775 0.549741 1.142053 -0.744616 -0.025990 0.034153 0.025251 0.049795 -0.018029 0.004115 0.006272 -0.003071 0.001185 -0.020798 0.002694 0.018104 1.863091 1.671955 -0.354785 -0.348849 1.836610 0.449542 2.080708 -0.000003 15 H 5.445283 9.805972 12.231802 0.105997 1.176791 0.81281853E+01 0.79907050E+02 1.822937 1.650163 -1.060694 2.381504 0.996924 3.504127 9.734133 0.495933 1.256295 -0.714056 0.033573 -0.029662 0.021044 0.049496 -0.013705 0.001285 0.003459 0.006266 0.013989 -0.016960 0.005038 0.011921 1.946215 1.856359 -0.426543 0.497944 1.873382 -0.395202 2.108904 0.000001 16 H 5.098037 9.552150 9.965282 0.147870 0.972259 0.69104834E+01 0.65338542E+02 1.625813 1.543185 -0.863246 2.497895 0.999438 3.184509 8.720696 0.501287 1.292287 -0.707904 0.020766 -0.025851 -0.017399 0.037446 -0.014497 -0.000565 0.004332 0.004514 0.007787 -0.016427 0.002130 0.014297 1.664977 1.475819 -0.260342 -0.196551 1.648184 0.295904 1.870929 0.000001 17 H 8.634647 11.641596 17.742427 0.115540 1.126928 0.81379615E+01 0.79081690E+02 1.697345 1.597749 -0.912660 2.444359 0.999017 3.286445 8.731074 0.535812 1.176340 -0.734571 -0.018784 0.008594 0.033404 0.039275 -0.001135 -0.001483 0.007601 0.008501 0.045097 -0.013821 -0.003362 0.017183 1.758896 1.930235 -0.035199 -0.421682 1.421410 0.123135 1.925043 0.000002 18 H 10.928447 11.779886 17.794681 0.112045 1.153993 0.84009720E+01 0.81713262E+02 1.676344 1.587177 -0.903890 2.445131 0.998799 3.252285 8.448235 0.560004 1.124481 -0.748134 0.013236 0.010508 0.031899 0.036099 0.001242 -0.001642 0.008668 0.018938 0.038322 -0.018401 0.003079 0.015322 1.708254 1.890096 0.095000 0.281544 1.394661 0.189297 1.840004 0.000000 19 H 11.081170 10.609850 13.971426 0.112240 1.177321 0.85829283E+01 0.84005779E+02 1.708461 1.612508 -0.887773 2.453758 0.998951 3.256985 8.511447 0.550849 1.136056 -0.745562 0.016468 -0.011051 -0.030785 0.036620 -0.000501 0.000005 0.011019 0.019536 0.033012 -0.019289 0.004273 0.015016 1.742903 1.982580 -0.047515 -0.364047 1.385552 0.170785 1.860577 -0.000004 20 H 8.771946 10.550535 13.908286 0.116172 1.152192 0.83406760E+01 0.81346260E+02 1.706701 1.606321 -0.932202 2.436236 0.998780 3.269193 8.629624 0.541346 1.160099 -0.738990 -0.016139 -0.009644 -0.035698 0.040346 0.000877 0.000375 0.009410 0.008136 0.045633 -0.014687 -0.003508 0.018195 1.761320 1.902229 0.176087 0.365165 1.444460 0.180485 1.937270 0.000001 21 H 12.973683 10.871569 17.864353 0.111286 1.179520 0.85530758E+01 0.83679532E+02 1.713740 1.611388 -0.909382 2.443939 0.998762 3.264879 8.543280 0.549921 1.138438 -0.744826 -0.014170 -0.011068 0.031199 0.036009 0.002021 0.000933 -0.008784 0.020027 0.038345 -0.019057 0.003824 0.015233 1.759698 2.033881 0.098496 -0.369478 1.373210 -0.177614 1.872002 -0.000003 22 H 15.247996 11.070462 17.955797 0.116586 1.175226 0.85408198E+01 0.83576932E+02 1.713202 1.612827 -0.990629 2.408509 0.998354 3.260555 8.548628 0.548040 1.142108 -0.743806 0.015996 -0.007899 0.034482 0.038823 0.000791 0.000370 -0.007953 0.008811 0.048098 -0.014561 -0.003545 0.018106 1.757976 1.970402 -0.074127 0.389534 1.351572 -0.119222 1.951954 -0.000003 23 H 15.313508 12.040715 14.065048 0.110834 1.161421 0.83364852E+01 0.81430467E+02 1.721444 1.608228 -1.007643 2.395651 0.998119 3.343567 8.880841 0.538963 1.163439 -0.737232 0.017350 0.009198 -0.032829 0.038254 0.002671 0.000214 -0.008445 0.009243 0.044909 -0.015089 -0.002313 0.017402 1.788658 2.031161 0.106878 -0.457835 1.378158 -0.175921 1.956656 -0.000003 24 H 13.021828 11.854001 13.982312 0.111249 1.184159 0.86737746E+01 0.85154182E+02 1.717382 1.622715 -0.891253 2.450143 0.998907 3.277625 8.590140 0.548026 1.138433 -0.744862 -0.014180 0.007422 -0.032487 0.036215 0.001487 -0.000187 -0.008640 0.021087 0.038675 -0.019390 0.004151 0.015239 1.746789 1.957270 -0.032248 0.325114 1.376273 -0.144867 1.906824 -0.000005 25 H 15.565070 1.232937 17.929670 0.115653 1.191949 0.85968883E+01 0.84389967E+02 1.737531 1.623674 -1.022051 2.393650 0.998161 3.300018 8.708293 0.542587 1.149973 -0.741416 -0.014342 -0.013608 0.033176 0.038620 0.003771 -0.008656 0.003195 -0.006376 0.044951 -0.015233 -0.002575 0.017808 1.800991 1.542829 0.272611 -0.333835 1.874107 -0.346740 1.986036 -0.000001 26 H 16.338181 3.400380 17.942734 0.110646 1.152508 0.84308994E+01 0.82105024E+02 1.678571 1.593317 -0.881117 2.454948 0.998977 3.251207 8.459948 0.556991 1.129176 -0.747103 -0.005735 0.017437 0.031722 0.036650 0.006310 -0.009370 0.002855 -0.017640 0.034521 -0.019675 0.005089 0.014585 1.707019 1.410095 0.117853 -0.086425 1.856595 0.358511 1.854367 -0.000001 27 H 17.380290 3.045077 14.102061 0.112119 1.184014 0.86798609E+01 0.86099353E+02 1.779372 1.669647 -1.055211 2.375844 0.997204 3.443262 9.377153 0.512686 1.204391 -0.727022 0.014850 0.008529 -0.033081 0.037251 0.005483 -0.005916 0.004343 -0.018289 0.040730 -0.018913 0.003331 0.015582 1.843923 1.629705 0.345805 -0.319783 1.928837 -0.335105 1.973227 0.000001 28 H 21.037530 15.389407 14.080289 0.118582 1.118901 0.80523392E+01 0.77632520E+02 1.655326 1.564041 -0.923797 2.442253 0.998894 3.203461 8.332210 0.557672 1.139215 -0.744399 0.003075 -0.019845 -0.035551 0.040831 0.002691 -0.007401 0.003501 -0.006544 0.048468 -0.014486 -0.003864 0.018350 1.703350 1.337193 0.153131 0.019196 1.906327 0.382427 1.866530 0.000002 29 H 18.051567 4.881352 17.984102 0.112283 1.154011 0.86769470E+01 0.85639912E+02 1.721612 1.650537 -0.950005 2.426145 0.998506 3.332865 8.909122 0.527086 1.177376 -0.734771 0.000079 -0.016186 0.031271 0.035211 0.006792 0.006008 -0.002668 -0.015620 0.042693 -0.018770 0.003223 0.015548 1.744781 1.468837 0.158947 0.003901 1.841789 -0.350568 1.923719 0.000002 30 H 18.914894 7.025915 18.023292 0.114151 1.148105 0.85518526E+01 0.84236441E+02 1.725374 1.645885 -0.969448 2.416826 0.998434 3.339796 8.966284 0.523475 1.187874 -0.731949 0.011097 0.014536 0.035832 0.040229 0.004081 0.006034 -0.001292 -0.007278 0.052815 -0.015379 -0.003403 0.018782 1.773737 1.560269 0.202810 0.310452 1.735988 0.307585 2.024953 0.000002 31 H 18.045184 7.414597 14.126011 0.117028 1.118585 0.82479344E+01 0.80840150E+02 1.723798 1.637184 -0.908009 2.447674 0.998911 3.348318 9.087089 0.512794 1.218656 -0.724323 -0.004066 0.022298 -0.032450 0.039582 0.001769 0.007058 -0.005253 -0.005706 0.041751 -0.012937 -0.003943 0.016881 1.779169 1.399816 0.058129 -0.021712 1.888990 -0.383562 2.048701 0.000001 32 H 17.191502 5.275113 14.097707 0.115963 1.148021 0.85500399E+01 0.84193297E+02 1.729227 1.649278 -0.850805 2.475885 0.999266 3.299632 8.849974 0.521370 1.193029 -0.731338 -0.015544 -0.011053 -0.031195 0.036564 0.005836 0.008650 -0.002234 -0.011355 0.030757 -0.016228 0.002876 0.013352 1.762187 1.521887 0.206834 0.237254 1.773717 0.219982 1.990957 0.000000 33 H 5.489114 3.226689 1.778815 0.107344 1.207049 0.83827221E+01 0.81369674E+02 1.735524 1.590742 -0.781753 2.516087 0.999626 3.138713 8.105224 0.557420 1.131998 -0.748007 0.036151 -0.031938 0.016761 0.051067 -0.019122 0.003764 0.004404 0.003280 0.009077 -0.022043 0.004360 0.017683 1.820338 1.971163 -0.468092 0.364349 1.723978 -0.251929 1.765872 -0.000004 34 H 9.373540 4.595479 21.319652 0.147280 1.009854 0.70747134E+01 0.65816991E+02 1.534903 1.459652 -0.836530 2.507428 0.999614 2.937978 7.425781 0.582983 1.129330 -0.748499 0.018218 -0.024886 -0.022538 0.038199 -0.013962 -0.000834 0.005234 -0.000359 0.016775 -0.017189 0.003603 0.013586 1.562587 1.467825 -0.257398 -0.157313 1.518108 0.298349 1.701828 -0.000006 35 H 2.130812 5.925089 0.226434 0.146733 1.099443 0.80161082E+01 0.78372565E+02 1.737111 1.641029 -1.118395 2.375639 0.996700 3.297799 9.075283 0.497285 1.259796 -0.715012 -0.028813 0.020329 -0.011469 0.037081 -0.008166 0.008793 0.000640 0.010275 0.004953 -0.012475 -0.001254 0.013730 1.774978 1.735472 -0.429334 0.227418 1.809956 -0.143941 1.779506 0.000001 36 H 2.824292 6.001771 2.423281 0.098108 1.096494 0.74901198E+01 0.73082531E+02 1.818805 1.641389 -1.217090 2.301330 0.994880 3.734171 10.779575 0.465388 1.348856 -0.692475 -0.020630 0.029587 0.029970 0.046895 -0.007621 0.000346 0.008289 -0.003283 0.018292 -0.012660 0.000224 0.012436 1.954065 1.578689 -0.343325 -0.270526 1.989596 0.569734 2.293908 0.000001 37 H 7.654506 8.694907 17.283026 0.121388 1.087672 0.78097781E+01 0.77199988E+02 1.826920 1.692299 -1.307198 2.265946 0.994064 3.749926 10.987608 0.450589 1.375139 -0.687373 0.011741 0.034686 0.011841 0.038486 0.003838 0.001962 0.004207 -0.010854 -0.012488 -0.005882 -0.004324 0.010206 1.925175 1.598731 0.407983 0.113040 2.473409 0.180570 1.703386 0.000000 38 H 7.099150 8.441964 15.029571 0.124874 1.062699 0.76757410E+01 0.75729704E+02 1.814816 1.689887 -1.341071 2.252313 0.993840 3.776346 11.141815 0.444973 1.395168 -0.683244 0.002514 0.030400 -0.023690 0.038622 0.003848 -0.002446 -0.005498 -0.007531 0.003899 -0.006038 -0.003236 0.009274 1.906000 1.504725 0.223259 -0.024895 2.350553 -0.417969 1.862723 0.000000 39 H 5.282719 2.366620 16.146501 0.132929 1.076712 0.76423367E+01 0.73392117E+02 1.678345 1.574966 -0.865463 2.484755 0.999473 3.178996 8.502913 0.524005 1.217159 -0.725512 -0.017895 -0.039859 -0.009841 0.044786 0.008355 0.000503 -0.002718 -0.025759 -0.015978 -0.012902 -0.005371 0.018273 1.738036 1.489932 0.328908 0.148036 2.191622 0.222278 1.532555 0.000001 40 H 5.918579 2.599699 18.384716 0.129974 1.095212 0.77328209E+01 0.73771493E+02 1.636741 1.537557 -0.855927 2.485258 0.999521 3.089139 7.982174 0.560015 1.146451 -0.743521 -0.006262 -0.035292 0.022900 0.042534 0.007222 0.000535 -0.004984 -0.024188 -0.016204 -0.011969 -0.005762 0.017731 1.679891 1.306088 0.096640 0.021782 1.990092 -0.396337 1.743494 0.000001 41 H 6.597904 3.512083 11.606930 0.146471 1.006790 0.71261382E+01 0.66436252E+02 1.532311 1.465617 -0.878100 2.487478 0.999376 2.954421 7.482884 0.581216 1.130363 -0.748094 0.022940 -0.025513 0.016188 0.037937 -0.014271 0.007009 0.002237 -0.003432 0.006361 -0.017746 0.003588 0.014158 1.551630 1.547169 -0.318749 0.189594 1.507649 -0.170081 1.600070 -0.000005 42 H 6.185995 3.338993 9.355652 0.105151 1.224119 0.84735663E+01 0.82666042E+02 1.763266 1.606430 -0.843712 2.483383 0.999390 3.206926 8.365721 0.549739 1.142059 -0.744615 0.025989 -0.034154 -0.025251 0.049795 -0.018029 0.004115 0.006271 -0.003071 0.001188 -0.020798 0.002695 0.018103 1.863084 1.671948 -0.354783 -0.348847 1.836607 0.449539 2.080697 -0.000003 43 H 18.674291 6.149853 9.540718 0.105998 1.176782 0.81281194E+01 0.79906213E+02 1.822925 1.650155 -1.060705 2.381500 0.996924 3.504113 9.734072 0.495935 1.256292 -0.714057 -0.033574 0.029662 -0.021043 0.049496 -0.013704 0.001285 0.003459 0.006265 0.013990 -0.016959 0.005039 0.011921 1.946201 1.856347 -0.426535 0.497937 1.873364 -0.395195 2.108893 0.000001 44 H 19.021537 6.403675 11.807238 0.147871 0.972254 0.69104408E+01 0.65338037E+02 1.625808 1.543181 -0.863242 2.497897 0.999438 3.184501 8.720667 0.501287 1.292287 -0.707904 -0.020766 0.025851 0.017399 0.037446 -0.014497 -0.000565 0.004332 0.004514 0.007787 -0.016427 0.002130 0.014297 1.664972 1.475815 -0.260340 -0.196550 1.648177 0.295902 1.870923 0.000001 45 H 15.484927 4.314229 4.030093 0.115540 1.126928 0.81379584E+01 0.79081650E+02 1.697345 1.597749 -0.912660 2.444359 0.999017 3.286444 8.731070 0.535813 1.176340 -0.734571 0.018784 -0.008594 -0.033404 0.039275 -0.001135 -0.001483 0.007601 0.008500 0.045097 -0.013821 -0.003362 0.017183 1.758896 1.930235 -0.035199 -0.421682 1.421410 0.123136 1.925043 0.000002 46 H 13.191127 4.175939 3.977839 0.112045 1.153993 0.84009738E+01 0.81713286E+02 1.676345 1.587177 -0.903890 2.445131 0.998799 3.252285 8.448236 0.560003 1.124481 -0.748134 -0.013236 -0.010508 -0.031899 0.036099 0.001242 -0.001642 0.008668 0.018938 0.038322 -0.018401 0.003079 0.015322 1.708254 1.890096 0.095001 0.281545 1.394661 0.189298 1.840005 0.000000 47 H 13.038404 5.345975 7.801094 0.112239 1.177324 0.85829547E+01 0.84006109E+02 1.708465 1.612511 -0.887774 2.453757 0.998951 3.256989 8.511463 0.550848 1.136056 -0.745561 -0.016468 0.011051 0.030785 0.036620 -0.000501 0.000005 0.011019 0.019536 0.033012 -0.019289 0.004273 0.015016 1.742907 1.982584 -0.047515 -0.364048 1.385555 0.170786 1.860581 -0.000004 48 H 15.347628 5.405290 7.864234 0.116172 1.152193 0.83406797E+01 0.81346293E+02 1.706700 1.606321 -0.932206 2.436234 0.998780 3.269194 8.629622 0.541347 1.160097 -0.738990 0.016139 0.009643 0.035697 0.040346 0.000877 0.000375 0.009410 0.008136 0.045632 -0.014687 -0.003508 0.018195 1.761319 1.902228 0.176088 0.365164 1.444459 0.180485 1.937269 0.000001 49 H 11.145891 5.084256 3.908167 0.111286 1.179520 0.85530773E+01 0.83679555E+02 1.713741 1.611389 -0.909382 2.443939 0.998762 3.264879 8.543282 0.549920 1.138438 -0.744826 0.014170 0.011068 -0.031199 0.036009 0.002021 0.000933 -0.008784 0.020027 0.038345 -0.019057 0.003824 0.015233 1.759698 2.033882 0.098496 -0.369478 1.373210 -0.177614 1.872002 -0.000003 50 H 8.871578 4.885363 3.816723 0.116586 1.175228 0.85408384E+01 0.83577155E+02 1.713203 1.612828 -0.990631 2.408507 0.998354 3.260559 8.548639 0.548040 1.142107 -0.743806 -0.015996 0.007899 -0.034482 0.038823 0.000791 0.000370 -0.007953 0.008811 0.048099 -0.014561 -0.003545 0.018106 1.757977 1.970404 -0.074126 0.389534 1.351573 -0.119222 1.951955 -0.000003 51 H 8.806066 3.915110 7.707472 0.110834 1.161415 0.83364369E+01 0.81429867E+02 1.721438 1.608223 -1.007636 2.395655 0.998119 3.343558 8.880806 0.538964 1.163438 -0.737232 -0.017350 -0.009199 0.032829 0.038254 0.002671 0.000214 -0.008445 0.009244 0.044908 -0.015090 -0.002312 0.017401 1.788651 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0.65095287E+04 6.105900 5.305057 0.774385 2.325109 0.999418 24.882883 60.793817 0.861787 0.339456 -1.156477 0.003260 0.028074 -0.021484 0.035501 -0.049132 -0.046536 -0.045390 0.077175 -0.136164 -0.105159 0.015433 0.089726 6.596883 4.104694 0.587176 0.343749 7.333096 -2.489994 8.352858 0.000003 186 O 7.971152 8.045156 19.713493 -0.432503 23.773973 0.33929095E+03 0.72635504E+04 6.416521 5.612567 0.987109 2.407698 0.999018 24.892895 61.575930 0.821765 0.348163 -1.148733 -0.013431 -0.030285 -0.019653 0.038520 -0.019764 -0.040438 0.051372 0.044978 -0.239902 -0.107365 0.017330 0.090034 6.900068 4.705715 1.198633 0.872583 8.865187 1.671101 7.129301 0.000002 187 O 4.950915 3.037782 13.704713 -0.426537 23.532950 0.34361444E+03 0.73768342E+04 6.349419 5.628658 0.814544 2.342912 0.998956 25.071356 62.033326 0.825159 0.345756 -1.151132 0.004171 0.027922 0.012414 0.030841 -0.002267 -0.027418 0.060807 0.075870 -0.245666 -0.116390 0.030574 0.085815 6.799779 5.174311 2.027022 0.515185 8.692358 1.356946 6.532669 0.000003 188 O 6.319077 7.289759 12.907185 -0.431631 24.142040 0.34570026E+03 0.74368555E+04 6.487659 5.666251 1.034144 2.419946 0.999320 25.006065 62.044360 0.817510 0.348276 -1.148425 -0.010163 -0.017384 0.031226 0.037156 -0.048172 -0.040834 -0.050602 0.050685 -0.170212 -0.107876 0.024320 0.083556 7.059983 4.413727 0.619801 0.093041 8.173296 -2.544996 8.592926 0.000001 189 O 5.029986 6.492169 6.783882 -0.556061 38.000799 0.58270638E+03 0.14329419E+05 9.083124 7.539091 0.149391 2.095805 0.996349 28.043246 75.181030 0.680938 0.365780 -1.130777 0.003205 0.001883 -0.025427 0.025697 -0.024304 -0.028036 -0.055524 0.063999 -0.019847 -0.085377 0.035652 0.049725 10.867925 6.436238 1.100194 -0.394413 15.223287 -4.846401 10.944251 0.000001 190 O 4.684968 6.606270 4.579414 -0.560008 37.102247 0.56924436E+03 0.13918777E+05 8.937134 7.441560 0.125955 2.085956 0.996490 28.088668 75.123030 0.686662 0.364805 -1.131372 0.009396 -0.005379 0.025977 0.028143 -0.004812 0.012242 0.060263 0.065901 -0.019771 -0.080617 0.033326 0.047290 10.767573 7.181816 2.171780 2.420771 14.105045 4.560124 11.015858 0.000002 191 O 4.428092 2.572199 4.664762 -0.567718 36.636784 0.53938954E+03 0.12990221E+05 8.826636 7.180025 0.243543 2.119057 0.997738 27.959395 73.800746 0.709596 0.358410 -1.138321 -0.000438 0.003677 0.031800 0.032015 -0.006765 -0.006545 -0.070050 0.070221 -0.032412 -0.091610 0.041157 0.050452 10.909671 7.001266 2.980997 -1.829575 15.528040 -4.616599 10.199707 -0.000001 192 O 4.033712 2.671204 6.870319 -0.552504 37.007966 0.53164998E+03 0.12756527E+05 8.898847 7.128317 0.216861 2.116913 0.997879 27.629456 72.774110 0.712230 0.358409 -1.138422 0.000682 0.002032 -0.028047 0.028129 -0.023338 0.021268 0.060499 0.060533 -0.039006 -0.087166 0.042353 0.044814 11.237026 6.740595 2.800808 1.120438 17.099071 4.998648 9.871413 0.000001 193 O 17.712565 5.024162 7.103502 -0.550881 36.257482 0.54295857E+03 0.13116890E+05 8.806182 7.262296 0.188755 2.115043 0.995905 27.685439 73.541222 0.696032 0.364261 -1.132068 0.004310 -0.010692 -0.025931 0.028378 0.010366 0.063821 -0.006506 -0.063727 -0.024779 -0.083780 0.036878 0.046902 10.605502 14.002891 0.178374 4.969816 7.012425 0.480302 10.801190 0.000002 194 O 2.579452 4.656967 4.898817 -0.572084 39.225519 0.60730433E+03 0.15089396E+05 9.291435 7.709441 0.108792 2.077684 0.996112 28.415353 76.571695 0.671692 0.367004 -1.129839 -0.004128 -0.010705 0.025465 0.027930 -0.000994 -0.064812 -0.007684 -0.088875 -0.011763 -0.091029 0.039848 0.051182 10.956675 14.458372 -0.883664 -4.625865 7.342508 0.584556 11.069146 0.000002 195 O 6.487273 4.104441 6.783664 -0.569898 37.808850 0.55546242E+03 0.13485254E+05 9.040311 7.318109 0.177204 2.099074 0.997206 28.082703 74.594161 0.697794 0.361555 -1.135047 -0.000774 -0.002801 -0.030748 0.030885 0.012501 -0.068853 0.010482 -0.078414 -0.024000 -0.093731 0.045143 0.048588 11.064110 16.062449 0.283643 -5.070062 6.232727 -0.562982 10.897155 -0.000001 196 O 6.546062 4.510270 4.583551 -0.556171 35.998334 0.52641738E+03 0.12602998E+05 8.729317 7.094153 0.262692 2.132335 0.997672 27.640764 72.783910 0.713609 0.358511 -1.138051 -0.003881 -0.004281 0.029071 0.029640 -0.006860 0.064981 0.003963 -0.068655 -0.032150 -0.085943 0.039788 0.046155 10.741524 16.216458 -0.789710 4.920517 6.035980 -0.558930 9.972133 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000041 The total net atomic charge of the unit cell is -0.000002 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= 517806 The rms potential error without charges in kcal/mol is= 4.39812 The rms potential error with partial charges in kcal/mol is= 0.71048 The RRMSE value at monopole order= 0.16154 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72108 The RRMSE value at monopole order with cloud penetration is= 0.16395 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.28270 The RRMSE value at dipole order= 0.06428 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27784 The RRMSE value at dipole order with cloud penetration= 0.06317 ****************************************************** 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.