276 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.798000 0.000000 0.000000 }, { 0.000000 20.613000 0.000000 }, { 0.000000 -4.713742 18.292526 }] Cd 6.442897 14.081829 1.424439 0.668077 Cd 12.754103 11.724958 10.570702 0.668077 Cd 0.043897 4.174300 7.721824 0.668077 Cd 6.355103 1.817429 16.868087 0.668077 H 0.810113 5.959798 4.485327 0.114230 H 1.933778 7.677976 5.496904 0.127615 H 1.320754 9.968585 2.279249 0.130374 H 0.289235 8.231919 1.227428 0.122260 H 11.520760 0.258500 1.364622 0.111436 H 11.058752 18.824097 0.398777 0.131873 H 9.961963 15.993425 15.391331 0.129898 H 10.580107 -2.602205 16.329738 0.123859 H 4.293729 13.944768 3.799358 0.082527 H 2.869312 12.626628 5.003006 0.138654 H 4.044168 9.588837 2.753025 0.130990 H 5.423792 10.969511 1.642669 0.090336 H 2.752850 11.518545 8.815168 0.087441 H 3.624394 10.998281 6.786527 0.129507 H 12.755767 9.923124 5.663366 0.128827 H 12.050597 10.337016 7.768836 0.081469 H 0.474806 13.655054 13.210862 0.090844 H 12.383345 14.306187 15.195601 0.125636 H 9.145451 12.161592 14.366950 0.137537 H 10.093783 11.639379 12.385869 0.087926 H 7.045299 17.165041 0.925602 0.086392 H 8.175362 13.986115 17.981553 0.138133 H 10.284473 10.956899 16.410225 0.127707 H 9.025150 9.557123 17.690702 0.081806 H 5.588887 3.602927 13.631590 0.114230 H 4.465222 5.321105 14.643167 0.127615 H 5.078246 7.611714 11.425512 0.130374 H 6.109765 5.875048 10.373691 0.122260 H 7.676240 -2.098371 10.510885 0.111436 H 8.138248 16.467226 9.545040 0.131873 H 9.235037 18.350296 6.245068 0.129898 H 8.616893 -0.245334 7.183475 0.123859 H 2.105271 11.587897 12.945621 0.082527 H 3.529688 10.269757 14.149269 0.138654 H 2.354832 7.231966 11.899288 0.130990 H 0.975208 8.612640 10.788932 0.090336 H 3.646150 9.161674 17.961431 0.087441 H 2.774606 8.641410 15.932790 0.129507 H 6.441233 7.566253 14.809629 0.128827 H 7.146403 7.980145 16.915099 0.081469 H 5.924194 16.011925 4.064599 0.090844 H 6.813655 16.663058 6.049338 0.125636 H 10.051549 14.518463 5.220687 0.137537 H 9.103217 13.996250 3.239606 0.087926 H 12.151701 14.808170 10.071865 0.086392 H 11.021638 16.342986 8.835290 0.138133 H 8.912527 13.313770 7.263962 0.127707 H 10.171850 11.913994 8.544439 0.081806 H 7.209113 12.296331 4.660936 0.114230 H 8.332778 10.578153 3.649359 0.127615 H 7.719754 8.287544 6.867014 0.130375 H 6.688235 10.024210 7.918835 0.122261 H 5.121760 17.997629 7.781641 0.111436 H 4.659752 -0.567968 8.747486 0.131873 H 3.562963 -2.451038 12.047458 0.129898 H 4.181107 16.144592 11.109051 0.123859 H 10.692729 4.311361 5.346905 0.082527 H 9.268312 5.629501 4.143257 0.138654 H 10.443168 8.667292 6.393238 0.130990 H 11.822792 7.286618 7.503594 0.090336 H 9.151850 6.737584 0.331095 0.087441 H 10.023394 7.257848 2.359736 0.129507 H 6.356767 8.333005 3.482897 0.128827 H 5.651597 7.919113 1.377427 0.081469 H 6.873806 -0.112667 14.227927 0.090844 H 5.984345 -0.763800 12.243188 0.125636 H 2.746451 1.380795 13.071839 0.137537 H 3.694783 1.903008 15.052920 0.087926 H 0.646299 1.091088 8.220661 0.086392 H 1.776362 -0.443728 9.457236 0.138133 H 3.885473 2.585488 11.028564 0.127707 H 2.626150 3.985264 9.748087 0.081806 H 11.987887 9.939460 13.807199 0.114230 H 10.864222 8.221282 12.795622 0.127615 H 11.477246 5.930673 16.013277 0.130375 H 12.508765 7.667339 17.065098 0.122261 H 1.277240 15.640758 16.927904 0.111436 H 1.739248 -2.924839 17.893749 0.131873 H 2.836037 -0.094167 2.901195 0.129898 H 2.217893 18.501463 1.962788 0.123859 H 8.504271 1.954490 14.493168 0.082527 H 9.928688 3.272630 13.289520 0.138654 H 8.753832 6.310421 15.539501 0.130990 H 7.374208 4.929747 16.649857 0.090336 H 10.045150 4.380713 9.477358 0.087441 H 9.173606 4.900977 11.505999 0.129507 H 0.042233 5.976134 12.629160 0.128827 H 0.747403 5.562242 10.523690 0.081468 H 12.323194 2.244204 5.081664 0.090844 H 0.414655 1.593071 3.096925 0.125636 H 3.652549 3.737666 3.925576 0.137537 H 2.704217 4.259879 5.906657 0.087926 H 5.752701 -1.265783 17.366924 0.086392 H 4.622638 1.913143 0.310973 0.138133 H 2.513527 4.942359 1.882301 0.127707 H 3.772850 6.342135 0.601824 0.081806 C 12.616268 5.780870 2.099982 -0.087267 C 12.183696 4.821364 1.607913 -0.025795 C 11.738326 3.635834 1.017064 -0.040010 C 11.405578 2.630221 0.471947 -0.077395 C 0.436412 6.892480 2.745708 0.120188 C 0.927855 6.763583 4.029843 -0.116865 C 1.584392 7.790920 4.642643 -0.167303 C 1.727730 9.014882 3.980454 0.186407 C 1.231168 9.154613 2.718269 -0.179588 C 0.606625 8.121859 2.094494 -0.116374 C 11.044674 -3.323643 18.153503 0.143898 C 11.207209 0.238522 0.490240 -0.119024 C 10.935891 14.892824 18.206551 -0.187287 C 10.503319 14.851512 16.959001 0.200159 C 10.310069 16.020825 16.252909 -0.183083 C 10.635138 -3.383203 16.832782 -0.103185 C 4.247656 13.041885 3.583506 0.107516 C 3.376112 12.264275 4.313378 -0.251417 C 3.280127 10.948086 3.989600 0.244109 C 4.074883 10.489067 2.987169 -0.244586 C 4.902914 11.317906 2.330468 0.107329 C 2.182059 11.174680 8.165784 0.117040 C 2.715736 10.882593 6.947501 -0.237138 C 1.887705 10.421097 5.970680 0.242835 C 0.559273 10.233185 6.299946 -0.241088 C 0.142058 10.507599 7.554813 0.100323 C 12.425578 13.349895 13.443177 0.102859 C 11.900860 13.726791 14.652313 -0.247790 C 10.683770 13.269720 15.082188 0.240784 C 9.996518 12.477289 14.165732 -0.244637 C 10.578827 12.169887 12.974889 0.098606 C 7.694158 16.861747 0.334753 0.108078 C 8.391649 13.084511 17.904724 -0.251062 C 9.429566 12.681659 17.052293 0.233380 C 9.631775 11.306428 16.973635 -0.252481 C 8.851097 10.469448 17.741921 0.101596 C 6.580732 3.423999 11.246245 -0.087267 C 7.013304 2.464493 10.754176 -0.025795 C 7.458674 1.278963 10.163327 -0.040009 C 7.791422 0.273350 9.618210 -0.077395 C 5.962588 4.535609 11.891971 0.120188 C 5.471145 4.406712 13.176106 -0.116865 C 4.814608 5.434049 13.788906 -0.167303 C 4.671270 6.658011 13.126717 0.186407 C 5.167832 6.797742 11.864532 -0.179588 C 5.792375 5.764988 11.240757 -0.116374 C 8.152326 -0.966772 9.007240 0.143898 C 7.989791 -2.118349 9.636503 -0.119024 C 8.261109 17.249695 9.060288 -0.187287 C 8.693681 17.208383 7.812738 0.200159 C 8.886931 18.377696 7.106646 -0.183083 C 8.561862 -1.026332 7.686519 -0.103185 C 2.151344 10.685014 12.729769 0.107516 C 3.022888 9.907404 13.459641 -0.251417 C 3.118873 8.591215 13.135863 0.244109 C 2.324117 8.132196 12.133432 -0.244586 C 1.496086 8.961035 11.476731 0.107329 C 4.216941 8.817809 17.312047 0.117040 C 3.683264 8.525722 16.093764 -0.237138 C 4.511295 8.064226 15.116943 0.242835 C 5.839727 7.876314 15.446209 -0.241088 C 6.256942 8.150728 16.701076 0.100323 C 6.771422 15.706766 4.296914 0.102859 C 7.296140 16.083662 5.506050 -0.247791 C 8.513230 15.626591 5.935925 0.240784 C 9.200482 14.834160 5.019469 -0.244637 C 8.618173 14.526758 3.828626 0.098606 C 11.502842 14.504876 9.481016 0.108078 C 10.805351 15.441382 8.758461 -0.251062 C 9.767434 15.038530 7.906030 0.233380 C 9.565225 13.663299 7.827372 -0.252481 C 10.345903 12.826319 8.595658 0.101596 C 6.217268 12.475259 7.046281 -0.087267 C 5.784696 13.434765 7.538350 -0.025795 C 5.339326 14.620295 8.129199 -0.040010 C 5.006578 15.625908 8.674316 -0.077395 C 6.835412 11.363649 6.400555 0.120188 C 7.326855 11.492546 5.116420 -0.116865 C 7.983392 10.465209 4.503620 -0.167303 C 8.126730 9.241247 5.165809 0.186407 C 7.630168 9.101516 6.427994 -0.179588 C 7.005625 10.134270 7.051769 -0.116374 C 4.645674 16.866030 9.285286 0.143898 C 4.808209 18.017607 8.656023 -0.119024 C 4.536891 -1.350437 9.232238 -0.187287 C 4.104319 -1.309125 10.479788 0.200159 C 3.911069 -2.478438 11.185880 -0.183083 C 4.236138 16.925590 10.606007 -0.103185 C 10.646656 5.214244 5.562757 0.107516 C 9.775112 5.991854 4.832885 -0.251417 C 9.679127 7.308043 5.156663 0.244109 C 10.473883 7.767062 6.159094 -0.244586 C 11.301914 6.938223 6.815795 0.107329 C 8.581059 7.081449 0.980479 0.117040 C 9.114736 7.373536 2.198762 -0.237138 C 8.286705 7.835032 3.175583 0.242835 C 6.958273 8.022944 2.846317 -0.241088 C 6.541058 7.748530 1.591450 0.100323 C 6.026578 0.192492 13.995612 0.102859 C 5.501860 -0.184404 12.786476 -0.247790 C 4.284770 0.272667 12.356601 0.240784 C 3.597518 1.065098 13.273057 -0.244637 C 4.179827 1.372500 14.463900 0.098606 C 1.295158 1.394382 8.811510 0.108078 C 1.992649 0.457876 9.534065 -0.251062 C 3.030566 0.860728 10.386496 0.233380 C 3.232775 2.235959 10.465154 -0.252481 C 2.452097 3.072939 9.696868 0.101596 C 0.181732 10.118388 16.192544 -0.087267 C 0.614304 11.077894 16.684613 -0.025795 C 1.059674 12.263424 17.275462 -0.040010 C 1.392422 13.269037 17.820579 -0.077395 C 12.361588 9.006778 15.546818 0.120188 C 11.870145 9.135675 14.262683 -0.116865 C 11.213608 8.108338 13.649883 -0.167303 C 11.070270 6.884376 14.312072 0.186407 C 11.566832 6.744645 15.574257 -0.179588 C 12.191375 7.777399 16.198032 -0.116374 C 1.753326 19.222901 0.139023 0.143898 C 1.590791 15.660736 17.802286 -0.119024 C 1.862109 1.006434 0.085975 -0.187287 C 2.294681 1.047746 1.333525 0.200159 C 2.487931 -0.121567 2.039617 -0.183083 C 2.162862 19.282461 1.459744 -0.103185 C 8.550344 2.857373 14.709020 0.107516 C 9.421888 3.634983 13.979148 -0.251417 C 9.517873 4.951172 14.302926 0.244109 C 8.723117 5.410191 15.305357 -0.244586 C 7.895086 4.581352 15.962058 0.107329 C 10.615941 4.724578 10.126742 0.117040 C 10.082264 5.016665 11.345025 -0.237138 C 10.910295 5.478161 12.321846 0.242835 C 12.238727 5.666073 11.992580 -0.241088 C 12.655942 5.391659 10.737713 0.100323 C 0.372422 2.549363 4.849349 0.102859 C 0.897140 2.172467 3.640213 -0.247790 C 2.114230 2.629538 3.210338 0.240784 C 2.801482 3.421969 4.126794 -0.244637 C 2.219173 3.729371 5.317637 0.098606 C 5.103842 -0.962489 17.957773 0.108078 C 4.406351 2.814747 0.387802 -0.251062 C 3.368434 3.217599 1.240233 0.233380 C 3.166225 4.592830 1.318891 -0.252481 C 3.946903 5.429810 0.550605 0.101596 N 2.379148 10.100279 4.671911 -0.174796 N 5.016816 12.616079 2.612173 -0.222338 N 0.922736 11.003258 8.495049 -0.212006 N 10.169291 13.600908 16.340713 -0.159768 N 11.779279 12.566174 12.588916 -0.222335 N 7.883568 15.568145 0.243291 -0.214666 N 4.019852 7.743408 13.818174 -0.174796 N 1.382184 10.259208 11.758436 -0.222338 N 5.476264 8.646387 17.641312 -0.212006 N 9.027709 15.957779 7.194450 -0.159768 N 7.417721 14.923045 3.442653 -0.222335 N 11.313432 13.211274 9.389554 -0.214666 N 8.778148 8.155850 4.474352 -0.174796 N 11.415816 5.640050 6.534090 -0.222338 N 7.321736 7.252871 0.651214 -0.212006 N 3.770291 -0.058521 11.098076 -0.159768 N 5.380279 0.976213 14.849873 -0.222335 N 1.484568 2.687984 8.902972 -0.214666 N 10.418852 5.798979 13.620615 -0.174796 N 7.781184 3.283179 15.680353 -0.222338 N 11.875264 4.896000 9.797477 -0.212006 N 2.628709 2.298350 1.951813 -0.159768 N 1.018721 3.333084 5.703610 -0.222335 N 4.914432 0.331113 18.049235 -0.214666 Cl 4.580404 15.931097 1.584133 -0.653788 Cl 8.207357 12.186274 1.195599 -0.627389 Cl 1.818596 13.574226 10.730396 -0.653788 Cl 10.989643 9.829403 10.341862 -0.627388 Cl 10.979404 2.325032 7.562130 -0.653788 Cl 1.808357 6.069855 7.950664 -0.627388 Cl 8.217596 -0.031839 16.708393 -0.653788 Cl 4.590643 3.712984 17.096927 -0.627389 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 Cd 6.442897 14.081829 1.424439 0.668077 200.758542 0.48089183E+04 0.18873261E+06 27.629650 22.918519 1.193813 2.016193 0.997362 86.794549 241.509533 0.381022 0.409597 -1.167404 -0.005192 0.001182 -0.003403 0.006319 -0.145693 -0.026811 0.018215 -0.007592 -0.225979 -0.109453 -0.077795 0.187248 34.315461 29.564959 9.230320 0.634610 30.303314 -5.222026 43.078110 -0.000003 2 Cd 12.754103 11.724958 10.570702 0.668077 200.758540 0.48089183E+04 0.18873261E+06 27.629650 22.918519 1.193813 2.016193 0.997362 86.794549 241.509535 0.381022 0.409597 -1.167404 0.005192 0.001182 -0.003403 0.006319 0.145693 0.026811 0.018215 -0.007592 -0.225979 -0.109453 -0.077795 0.187248 34.315461 29.564960 -9.230320 -0.634610 30.303314 -5.222025 43.078110 -0.000003 3 Cd 0.043897 4.174300 7.721824 0.668077 200.758545 0.48089183E+04 0.18873261E+06 27.629651 22.918519 1.193813 2.016193 0.997362 86.794550 241.509536 0.381022 0.409597 -1.167404 -0.005192 -0.001183 0.003403 0.006319 0.145693 0.026811 0.018215 -0.007592 -0.225979 -0.109453 -0.077795 0.187248 34.315462 29.564960 -9.230321 -0.634609 30.303315 -5.222026 43.078111 -0.000003 4 Cd 6.355103 1.817429 16.868087 0.668077 200.758542 0.48089183E+04 0.18873261E+06 27.629650 22.918519 1.193813 2.016193 0.997362 86.794549 241.509533 0.381022 0.409597 -1.167404 0.005192 -0.001183 0.003403 0.006319 -0.145693 -0.026811 0.018215 -0.007592 -0.225979 -0.109453 -0.077795 0.187248 34.315461 29.564959 9.230320 0.634610 30.303314 -5.222025 43.078110 -0.000003 5 H 0.810113 5.959798 4.485327 0.114230 0.918918 0.65923228E+01 0.62918161E+02 1.672916 1.586840 -1.297361 2.267645 0.993291 3.808523 11.228858 0.448032 1.432383 -0.675469 -0.006124 -0.029238 0.020741 0.036367 0.008377 0.006912 -0.001890 -0.015945 0.008405 -0.015694 0.005350 0.010345 1.716008 1.414076 0.091664 -0.059811 2.140254 -0.307885 1.593695 -0.000000 6 H 1.933778 7.677976 5.496904 0.127615 1.166961 0.90841548E+01 0.93063636E+02 1.898996 1.815536 -1.419366 2.214079 0.992690 3.838198 11.372198 0.439394 1.360682 -0.690613 0.014460 -0.007493 0.032837 0.036654 0.006223 0.007891 0.001150 -0.002230 0.000385 -0.009957 -0.000425 0.010382 1.936833 1.646302 0.049320 0.312317 1.753307 -0.057634 2.410891 0.000000 7 H 1.320754 9.968585 2.279249 0.130374 1.059334 0.76471240E+01 0.73377124E+02 1.655591 1.571998 -0.854245 2.485872 0.999384 3.169421 8.446505 0.526752 1.211817 -0.727028 0.000722 0.029922 -0.020945 0.036532 0.003064 0.007477 -0.006598 -0.023799 0.021496 -0.018630 0.003964 0.014666 1.694890 1.453358 0.192628 0.000003 2.050831 -0.331729 1.580481 -0.000000 8 H 0.289235 8.231919 1.227428 0.122260 1.097920 0.78760951E+01 0.75866648E+02 1.675200 1.580876 -0.792470 2.511430 0.999666 3.146964 8.306988 0.534380 1.189915 -0.732921 -0.011120 0.007182 -0.036917 0.039218 0.005850 0.010826 -0.005335 -0.017850 0.021997 -0.019621 0.006475 0.013146 1.710569 1.544205 0.003333 0.313333 1.475696 -0.107523 2.111807 -0.000000 9 H 11.520760 0.258500 1.364622 0.111436 1.096832 0.79754496E+01 0.77410552E+02 1.695180 1.605340 -0.766395 2.516878 0.999619 3.289419 8.844504 0.520776 1.211742 -0.726339 0.012489 0.000016 0.035284 0.037430 0.000511 0.007686 -0.001784 -0.020493 0.033233 -0.017869 0.004456 0.013413 1.720722 1.508644 0.091524 0.330768 1.550750 0.163607 2.102771 0.000000 10 H 11.058752 18.824097 0.398777 0.131873 1.126778 0.85190681E+01 0.84303270E+02 1.750016 1.680215 -0.926901 2.452466 0.998648 3.315243 9.085530 0.498064 1.242707 -0.719700 0.007164 -0.029069 0.022213 0.037279 -0.001659 0.008011 -0.006571 -0.026245 0.033298 -0.020691 0.003023 0.017668 1.770209 1.470280 0.029897 0.075753 2.212909 -0.272421 1.627439 0.000000 11 H 9.961963 15.993425 15.391331 0.129898 1.072470 0.77326042E+01 0.73971976E+02 1.630653 1.551709 -0.860380 2.482444 0.999326 3.119770 8.145194 0.548326 1.167686 -0.738086 -0.017765 0.004142 -0.034222 0.038780 0.002652 0.012199 -0.005504 -0.015919 0.025509 -0.018863 0.003361 0.015502 1.653123 1.409215 -0.005184 0.309141 1.503885 0.096257 2.046270 0.000001 12 H 10.580107 -2.602205 16.329738 0.123859 1.339663 0.99611096E+01 0.10263399E+03 1.985357 1.833391 -0.983586 2.425214 0.997868 3.437016 9.651304 0.469774 1.265418 -0.715539 -0.002410 0.033670 -0.022443 0.040536 0.006650 0.004913 -0.003403 -0.020705 0.031333 -0.018639 0.006423 0.012216 2.041430 1.586852 -0.131181 0.148678 2.615740 -0.428195 1.921699 -0.000000 13 H 4.293729 13.944768 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25.123371 70.408072 0.629233 0.433980 -1.053904 -0.026881 -0.028963 0.021107 0.044799 0.020694 -0.005858 -0.006023 -0.003809 0.030666 -0.025894 0.004119 0.021775 11.437964 10.786385 4.196406 -5.327300 14.263604 -2.911779 9.263904 -0.000001 243 C 3.166225 4.592830 1.318891 -0.252481 37.751536 0.49287920E+03 0.11984390E+05 9.846293 7.451470 0.029353 1.971861 0.999083 31.066109 91.511186 0.596288 0.422449 -1.057948 0.006127 0.014839 -0.006056 0.017159 -0.013359 -0.003318 0.004076 0.017197 0.011995 -0.018071 0.002175 0.015896 11.677863 10.906075 3.188925 -5.236381 14.634276 -2.836912 9.493240 -0.000000 244 C 3.946903 5.429810 0.550605 0.101596 27.171840 0.32197474E+03 0.70726141E+04 7.991944 6.058536 0.106773 2.048044 0.999777 26.222349 74.593385 0.652233 0.427509 -1.049686 0.015426 -0.037058 -0.023743 0.046637 -0.012514 0.035290 0.017143 0.009274 0.005471 -0.044034 0.005719 0.038315 9.294886 9.257788 2.176900 -4.335132 10.690938 -1.818311 7.935931 -0.000000 245 N 2.379148 10.100279 4.671911 -0.174796 44.578723 0.43145425E+03 0.99047028E+04 10.413537 6.598314 -0.037927 2.048011 0.998308 25.491566 67.413205 0.705078 0.378410 -1.114127 -0.018611 0.006838 -0.008601 0.021612 0.071836 -0.038702 0.036916 -0.036865 0.113535 -0.112000 0.050817 0.061184 14.287140 13.656808 6.816199 -4.676755 13.726584 1.165692 15.478028 -0.000001 246 N 5.016816 12.616079 2.612173 -0.222338 35.104702 0.51938129E+03 0.12594273E+05 9.109424 7.501506 -0.172303 1.978605 0.996804 27.917831 77.986123 0.621695 0.406295 -1.085357 -0.089453 -0.084388 0.060433 0.137023 -0.042351 0.016031 0.045637 -0.033653 0.006399 -0.069959 0.007607 0.062352 10.329057 8.710129 2.177396 -3.506135 11.945662 -0.365902 10.331381 -0.000001 247 N 0.922736 11.003258 8.495049 -0.212006 35.625488 0.50247827E+03 0.12075686E+05 9.192111 7.375512 -0.095575 2.007124 0.997042 27.554178 76.453431 0.627788 0.405974 -1.086322 0.047178 -0.030465 -0.132016 0.143465 0.021475 0.039763 -0.009405 0.019731 -0.189471 -0.079080 0.016530 0.062550 10.507497 12.527698 0.875863 -1.347390 5.942711 1.988503 13.052083 -0.000000 248 N 10.169291 13.600908 16.340713 -0.159768 43.800153 0.41707750E+03 0.95354608E+04 10.393638 6.549155 -0.166836 2.011175 0.997922 25.503692 68.274649 0.694698 0.385643 -1.104031 0.012901 0.001882 0.010750 0.016898 0.045399 -0.046681 0.027777 -0.085700 0.062843 -0.097471 0.041555 0.055916 14.156236 9.575230 4.316527 -4.248619 17.186849 2.861379 15.706628 -0.000001 249 N 11.779279 12.566174 12.588916 -0.222335 34.692955 0.52010472E+03 0.12599054E+05 9.016953 7.497705 -0.103392 2.001277 0.996663 27.813776 77.311844 0.623824 0.405319 -1.087488 -0.056792 0.038865 0.123918 0.141744 0.031901 0.036417 -0.012739 0.017285 -0.178742 -0.076909 0.010049 0.066861 10.038257 9.916228 1.161673 -1.914963 7.262941 2.199566 12.935602 -0.000001 250 N 7.883568 15.568145 0.243291 -0.214666 35.231400 0.49904494E+03 0.11973074E+05 9.111381 7.340972 -0.138675 1.990944 0.997296 27.611097 76.556293 0.630436 0.404948 -1.086970 0.070615 0.093217 -0.077246 0.140153 -0.048412 0.020614 0.046765 0.008900 -0.028419 -0.078759 0.019617 0.059141 10.358460 9.856531 1.537643 -4.316512 11.993149 -1.148856 9.225701 -0.000001 251 N 4.019852 7.743408 13.818174 -0.174796 44.578724 0.43145427E+03 0.99047036E+04 10.413537 6.598314 -0.037927 2.048011 0.998308 25.491567 67.413206 0.705078 0.378410 -1.114127 0.018611 0.006838 -0.008601 0.021612 -0.071836 0.038702 0.036916 -0.036865 0.113535 -0.112000 0.050817 0.061184 14.287140 13.656808 -6.816199 4.676755 13.726584 1.165692 15.478028 -0.000001 252 N 1.382184 10.259208 11.758436 -0.222338 35.104702 0.51938128E+03 0.12594273E+05 9.109424 7.501506 -0.172303 1.978605 0.996804 27.917831 77.986124 0.621695 0.406295 -1.085357 0.089453 -0.084388 0.060433 0.137023 0.042351 -0.016031 0.045637 -0.033653 0.006399 -0.069959 0.007607 0.062352 10.329057 8.710129 -2.177396 3.506135 11.945662 -0.365902 10.331381 -0.000001 253 N 5.476264 8.646387 17.641312 -0.212006 35.625488 0.50247827E+03 0.12075686E+05 9.192110 7.375512 -0.095575 2.007124 0.997042 27.554178 76.453430 0.627788 0.405974 -1.086322 -0.047178 -0.030465 -0.132016 0.143465 -0.021475 -0.039763 -0.009405 0.019731 -0.189471 -0.079080 0.016530 0.062550 10.507497 12.527698 -0.875863 1.347390 5.942711 1.988503 13.052083 -0.000000 254 N 9.027709 15.957779 7.194450 -0.159768 43.800150 0.41707747E+03 0.95354600E+04 10.393638 6.549155 -0.166836 2.011175 0.997922 25.503691 68.274645 0.694698 0.385643 -1.104031 -0.012901 0.001882 0.010750 0.016898 -0.045399 0.046681 0.027777 -0.085700 0.062843 -0.097471 0.041555 0.055916 14.156235 9.575230 -4.316527 4.248619 17.186847 2.861379 15.706627 -0.000001 255 N 7.417721 14.923045 3.442653 -0.222335 34.692954 0.52010471E+03 0.12599054E+05 9.016953 7.497705 -0.103392 2.001277 0.996663 27.813776 77.311843 0.623824 0.405319 -1.087488 0.056792 0.038865 0.123918 0.141744 -0.031901 -0.036417 -0.012739 0.017285 -0.178742 -0.076909 0.010049 0.066861 10.038257 9.916228 -1.161673 1.914962 7.262941 2.199566 12.935601 -0.000001 256 N 11.313432 13.211274 9.389554 -0.214666 35.231397 0.49904487E+03 0.11973072E+05 9.111381 7.340972 -0.138675 1.990944 0.997296 27.611095 76.556287 0.630436 0.404948 -1.086970 -0.070615 0.093217 -0.077246 0.140153 0.048412 -0.020614 0.046765 0.008900 -0.028419 -0.078759 0.019617 0.059141 10.358460 9.856530 -1.537642 4.316512 11.993149 -1.148855 9.225700 -0.000001 257 N 8.778148 8.155850 4.474352 -0.174796 44.578726 0.43145428E+03 0.99047038E+04 10.413537 6.598314 -0.037927 2.048011 0.998308 25.491567 67.413208 0.705078 0.378410 -1.114127 -0.018611 -0.006838 0.008601 0.021612 -0.071836 0.038702 0.036916 -0.036865 0.113535 -0.112000 0.050817 0.061184 14.287141 13.656808 -6.816200 4.676755 13.726585 1.165692 15.478029 -0.000001 258 N 11.415816 5.640050 6.534090 -0.222338 35.104704 0.51938131E+03 0.12594274E+05 9.109425 7.501506 -0.172303 1.978605 0.996804 27.917832 77.986127 0.621695 0.406295 -1.085357 -0.089453 0.084388 -0.060433 0.137023 0.042351 -0.016031 0.045637 -0.033653 0.006399 -0.069959 0.007607 0.062352 10.329058 8.710130 -2.177396 3.506135 11.945662 -0.365902 10.331382 -0.000001 259 N 7.321736 7.252871 0.651214 -0.212006 35.625489 0.50247827E+03 0.12075686E+05 9.192111 7.375512 -0.095575 2.007124 0.997042 27.554178 76.453433 0.627788 0.405974 -1.086322 0.047178 0.030465 0.132016 0.143465 -0.021475 -0.039763 -0.009405 0.019731 -0.189471 -0.079080 0.016530 0.062550 10.507498 12.527698 -0.875863 1.347390 5.942711 1.988503 13.052083 -0.000000 260 N 3.770291 -0.058521 11.098076 -0.159768 43.800151 0.41707747E+03 0.95354599E+04 10.393638 6.549155 -0.166836 2.011175 0.997922 25.503691 68.274646 0.694698 0.385643 -1.104031 0.012901 -0.001882 -0.010750 0.016898 -0.045399 0.046681 0.027777 -0.085700 0.062843 -0.097471 0.041555 0.055916 14.156235 9.575230 -4.316527 4.248619 17.186849 2.861379 15.706627 -0.000001 261 N 5.380279 0.976213 14.849873 -0.222335 34.692953 0.52010468E+03 0.12599053E+05 9.016953 7.497705 -0.103392 2.001277 0.996663 27.813775 77.311840 0.623824 0.405319 -1.087488 -0.056792 -0.038865 -0.123918 0.141744 -0.031901 -0.036417 -0.012739 0.017285 -0.178742 -0.076909 0.010049 0.066861 10.038256 9.916227 -1.161673 1.914962 7.262941 2.199566 12.935601 -0.000001 262 N 1.484568 2.687984 8.902972 -0.214666 35.231401 0.49904494E+03 0.11973075E+05 9.111382 7.340973 -0.138675 1.990944 0.997296 27.611097 76.556296 0.630436 0.404948 -1.086970 0.070615 -0.093217 0.077246 0.140153 0.048412 -0.020614 0.046765 0.008900 -0.028419 -0.078759 0.019617 0.059141 10.358461 9.856531 -1.537643 4.316513 11.993150 -1.148856 9.225701 -0.000001 263 N 10.418852 5.798979 13.620615 -0.174796 44.578726 0.43145428E+03 0.99047038E+04 10.413537 6.598314 -0.037927 2.048011 0.998308 25.491567 67.413208 0.705078 0.378410 -1.114127 0.018611 -0.006838 0.008601 0.021612 0.071836 -0.038702 0.036916 -0.036865 0.113535 -0.112000 0.050817 0.061184 14.287141 13.656808 6.816200 -4.676755 13.726585 1.165692 15.478029 -0.000001 264 N 7.781184 3.283179 15.680353 -0.222338 35.104703 0.51938129E+03 0.12594273E+05 9.109424 7.501506 -0.172302 1.978605 0.996804 27.917831 77.986123 0.621695 0.406295 -1.085357 0.089453 0.084388 -0.060433 0.137023 -0.042351 0.016031 0.045637 -0.033653 0.006399 -0.069959 0.007607 0.062352 10.329057 8.710129 2.177396 -3.506135 11.945662 -0.365902 10.331381 -0.000001 265 N 11.875264 4.896000 9.797477 -0.212006 35.625489 0.50247827E+03 0.12075686E+05 9.192111 7.375512 -0.095575 2.007124 0.997042 27.554178 76.453432 0.627788 0.405974 -1.086322 -0.047178 0.030465 0.132016 0.143465 0.021475 0.039763 -0.009405 0.019731 -0.189471 -0.079080 0.016530 0.062550 10.507497 12.527698 0.875863 -1.347390 5.942711 1.988503 13.052083 -0.000000 266 N 2.628709 2.298350 1.951813 -0.159768 43.800147 0.41707744E+03 0.95354590E+04 10.393637 6.549154 -0.166836 2.011175 0.997922 25.503690 68.274641 0.694698 0.385643 -1.104031 -0.012901 -0.001882 -0.010750 0.016898 0.045399 -0.046681 0.027777 -0.085700 0.062843 -0.097471 0.041555 0.055916 14.156234 9.575229 4.316527 -4.248619 17.186847 2.861379 15.706626 -0.000001 267 N 1.018721 3.333084 5.703610 -0.222335 34.692953 0.52010468E+03 0.12599053E+05 9.016953 7.497705 -0.103392 2.001277 0.996663 27.813775 77.311841 0.623823 0.405319 -1.087488 0.056793 -0.038865 -0.123918 0.141744 0.031901 0.036417 -0.012739 0.017285 -0.178742 -0.076909 0.010049 0.066861 10.038257 9.916227 1.161673 -1.914962 7.262941 2.199566 12.935602 -0.000001 268 N 4.914432 0.331113 18.049235 -0.214666 35.231398 0.49904490E+03 0.11973073E+05 9.111381 7.340972 -0.138674 1.990944 0.997296 27.611096 76.556289 0.630436 0.404948 -1.086970 -0.070615 -0.093217 0.077246 0.140153 -0.048412 0.020614 0.046765 0.008900 -0.028419 -0.078759 0.019617 0.059141 10.358460 9.856530 1.537642 -4.316512 11.993149 -1.148855 9.225700 -0.000001 269 Cl 4.580404 15.931097 1.584133 -0.653788 162.634385 0.50914565E+04 0.20675083E+06 20.236650 19.412817 1.194429 1.990874 0.999704 81.105118 244.910551 0.543419 0.277566 -1.261427 -0.044496 0.026207 -0.033258 0.061423 -0.103967 0.030352 -0.007967 0.017503 -0.207273 -0.085892 -0.056641 0.142533 20.603107 22.230677 -4.487984 2.269554 21.262957 -1.960575 18.315688 0.000002 270 Cl 8.207357 12.186274 1.195599 -0.627389 149.235331 0.46169764E+04 0.18290970E+06 19.021703 18.426667 1.558260 2.103313 0.999803 78.871716 235.057636 0.560609 0.275783 -1.263766 -0.001328 -0.047775 0.007870 0.048437 -0.067819 0.004120 -0.020250 -0.125086 -0.002277 -0.092088 -0.004733 0.096821 19.814738 17.266333 -1.379709 -0.484589 20.031229 -2.407777 22.146653 0.000003 271 Cl 1.818596 13.574226 10.730396 -0.653788 162.634407 0.50914574E+04 0.20675087E+06 20.236652 19.412820 1.194429 1.990874 0.999704 81.105119 244.910562 0.543419 0.277566 -1.261427 0.044496 0.026207 -0.033258 0.061423 0.103967 -0.030352 -0.007966 0.017503 -0.207273 -0.085892 -0.056641 0.142533 20.603110 22.230679 4.487985 -2.269554 21.262960 -1.960576 18.315690 0.000002 272 Cl 10.989643 9.829403 10.341862 -0.627388 149.235315 0.46169757E+04 0.18290967E+06 19.021701 18.426665 1.558260 2.103313 0.999803 78.871714 235.057624 0.560609 0.275783 -1.263766 0.001328 -0.047775 0.007870 0.048437 0.067819 -0.004120 -0.020250 -0.125086 -0.002277 -0.092088 -0.004733 0.096821 19.814736 17.266331 1.379709 0.484589 20.031227 -2.407776 22.146651 0.000003 273 Cl 10.979404 2.325032 7.562130 -0.653788 162.634380 0.50914564E+04 0.20675082E+06 20.236649 19.412817 1.194429 1.990874 0.999704 81.105118 244.910551 0.543419 0.277566 -1.261427 -0.044496 -0.026207 0.033258 0.061423 0.103967 -0.030352 -0.007966 0.017503 -0.207273 -0.085892 -0.056641 0.142533 20.603107 22.230676 4.487983 -2.269553 21.262956 -1.960575 18.315688 0.000002 274 Cl 1.808357 6.069855 7.950664 -0.627388 149.235294 0.46169749E+04 0.18290963E+06 19.021700 18.426664 1.558261 2.103313 0.999803 78.871710 235.057606 0.560609 0.275783 -1.263766 -0.001328 0.047775 -0.007870 0.048437 0.067819 -0.004120 -0.020250 -0.125086 -0.002277 -0.092088 -0.004733 0.096821 19.814734 17.266330 1.379708 0.484589 20.031225 -2.407776 22.146648 0.000003 275 Cl 8.217596 -0.031839 16.708393 -0.653788 162.634402 0.50914572E+04 0.20675086E+06 20.236651 19.412819 1.194429 1.990874 0.999704 81.105120 244.910563 0.543419 0.277566 -1.261427 0.044496 -0.026207 0.033258 0.061423 -0.103967 0.030352 -0.007966 0.017503 -0.207274 -0.085892 -0.056641 0.142533 20.603109 22.230678 -4.487984 2.269554 21.262959 -1.960575 18.315690 0.000002 276 Cl 4.590643 3.712984 17.096927 -0.627389 149.235313 0.46169757E+04 0.18290966E+06 19.021702 18.426665 1.558260 2.103313 0.999803 78.871713 235.057621 0.560609 0.275783 -1.263766 0.001328 0.047775 -0.007870 0.048437 -0.067819 0.004120 -0.020250 -0.125086 -0.002277 -0.092088 -0.004733 0.096821 19.814736 17.266331 -1.379709 -0.484589 20.031227 -2.407777 22.146651 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000015 The total net atomic charge of the unit cell is 0.000005 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= 195580 The rms potential error without charges in kcal/mol is= 4.74341 The rms potential error with partial charges in kcal/mol is= 0.53200 The RRMSE value at monopole order= 0.11216 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.54200 The RRMSE value at monopole order with cloud penetration is= 0.11426 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.27794 The RRMSE value at dipole order= 0.05859 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.27182 The RRMSE value at dipole order with cloud penetration= 0.05730 ****************************************************** 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.