156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.244800 0.000000 0.000000 }, { 0.000000 17.458700 0.000000 }, { 0.000000 -8.729350 15.119678 }] Zn 8.663925 3.343952 8.060754 0.726107 Zn 5.249026 -3.420509 8.193354 0.725847 Zn 1.834024 0.076556 13.985249 0.725325 Zn 3.541525 5.385398 7.058924 0.726107 Zn 0.126626 12.149859 6.926324 0.725848 Zn 6.956424 8.652794 1.134429 0.725325 H 9.775588 5.321412 6.976219 0.262004 H 9.012351 5.604243 4.765723 0.155430 H 7.479728 5.384263 4.517760 0.176481 H 8.352585 4.226751 5.116499 0.159299 H 7.847517 6.656129 6.490878 0.072370 H 7.950989 8.488420 9.359081 0.138985 H 8.392540 10.636713 8.698351 0.095000 H 0.696646 7.243615 6.964124 0.132941 H 1.091071 9.435554 6.424351 0.101563 H 9.805298 5.832952 9.177645 0.134556 H 8.266529 6.125385 9.106582 0.112627 H 6.360689 12.110227 7.023090 0.261414 H 5.597451 10.054465 7.883400 0.154613 H 4.064829 9.949713 8.197889 0.175745 H 4.937686 11.046992 8.900954 0.158297 H 4.432618 11.022550 6.109862 0.071774 H 4.536090 12.590342 3.088950 0.138305 H 4.977641 10.943986 1.558839 0.096897 H 7.526547 11.138651 5.364462 0.133703 H 7.920972 9.575224 3.736072 0.100884 H 6.390399 13.760947 5.479371 0.134497 H 4.851630 13.553189 5.261648 0.113625 H 2.945687 8.756411 1.120368 0.262065 H 2.182450 10.529342 2.470555 0.153919 H 0.649828 10.854074 2.404029 0.176883 H 1.522685 10.914306 1.102225 0.159501 H 1.017616 8.509370 2.518938 0.072199 H 1.121088 5.109289 2.671647 0.138580 H 1.562639 4.607351 4.862488 0.095097 H 4.111546 7.805785 2.791093 0.133293 H 4.505970 7.177272 4.959254 0.102312 H 2.975397 6.594151 0.462662 0.135291 H 1.436628 6.509476 0.751448 0.113749 H 4.653188 3.407938 8.143459 0.262004 H 3.889951 3.125107 10.353955 0.155430 H 2.357328 3.345087 10.601918 0.176481 H 3.230185 4.502599 10.003179 0.159299 H 2.725117 2.073221 8.628800 0.072370 H 2.828589 0.240930 5.760597 0.138985 H 3.270140 -1.907363 6.421327 0.095000 H 5.819046 1.485735 8.155554 0.132941 H 6.213471 -0.706204 8.695327 0.101563 H 4.682898 2.896398 5.942033 0.134557 H 3.144129 2.603965 6.013096 0.112627 H 1.238289 -3.380877 8.096588 0.261414 H 0.475051 -1.325115 7.236278 0.154613 H 9.187229 -1.220363 6.921789 0.175745 H 10.060086 -2.317642 6.218724 0.158297 H 9.555018 -2.293200 9.009816 0.071774 H 9.658490 -3.860992 12.030728 0.138305 H 10.100041 -2.214636 13.560839 0.096896 H 2.404147 -2.409301 9.755216 0.133702 H 2.798572 -0.845874 11.383606 0.100884 H 1.267999 -5.031597 9.640307 0.134497 H 9.974030 -4.823839 9.858030 0.113625 H 8.068087 -0.027061 13.999310 0.262065 H 7.304850 -1.799992 12.649123 0.153919 H 5.772228 -2.124724 12.715649 0.176883 H 6.645085 -2.184956 14.017453 0.159501 H 6.140016 0.219980 12.600740 0.072199 H 6.243488 3.620061 12.448031 0.138580 H 6.685039 4.121999 10.257190 0.095097 H 9.233946 0.923565 12.328585 0.133293 H 9.628370 1.552078 10.160424 0.102312 H 8.097797 2.135199 14.657016 0.135291 H 6.559028 2.219874 14.368230 0.113749 C 8.218379 5.177377 5.096843 -0.490849 C 7.919230 5.679315 6.507509 0.038629 C 8.636366 8.656023 8.754294 -0.205146 C 8.915025 9.945348 8.362694 0.083604 C 6.599700 5.090084 6.998899 0.592546 C 9.387310 7.605010 8.237201 0.163545 C 0.175186 7.917520 7.336068 -0.180877 C 0.400572 9.234779 7.014019 0.108349 C 9.095333 6.163794 8.604609 -0.133131 C 4.803479 10.554657 8.087516 -0.487537 C 4.504331 11.525361 6.947492 0.038414 C 5.221467 11.982779 3.246195 -0.203760 C 5.500126 10.998981 2.325406 0.079779 C 3.184801 12.245532 7.212086 0.593054 C 5.972411 12.060470 4.414946 0.165351 C 7.005087 11.123811 4.594870 -0.181083 C 7.230472 10.186279 3.615115 0.106578 C 5.680434 13.099263 5.479371 -0.135149 C 1.388478 10.456015 1.935319 -0.490272 C 1.089330 8.983374 1.664677 0.040927 C 1.806466 5.549248 3.119190 -0.202425 C 2.085124 5.243721 4.431578 0.081732 C 10.014599 8.852434 0.908693 0.591488 C 2.557409 6.522570 2.467531 0.163519 C 3.590085 7.146719 3.188740 -0.180256 C 3.815471 6.766992 4.490544 0.106156 C 2.265433 6.924993 1.035698 -0.136045 C 3.095979 3.551973 10.022835 -0.490849 C 2.796830 3.050035 8.612169 0.038629 C 3.513966 0.073327 6.365384 -0.205146 C 3.792625 -1.215998 6.756984 0.083604 C 1.477300 3.639266 8.120779 0.592546 C 4.264910 1.124340 6.882477 0.163545 C 5.297586 0.811830 7.783610 -0.180877 C 5.522972 -0.505429 8.105659 0.108349 C 3.972933 2.565556 6.515069 -0.133131 C 9.925879 -1.825307 7.032162 -0.487537 C 9.626731 -2.796011 8.172186 0.038414 C 0.099067 -3.253429 11.873483 -0.203759 C 0.377726 -2.269631 12.794272 0.079779 C 8.307201 -3.516182 7.907592 0.593054 C 0.850011 -3.331120 10.704732 0.165351 C 1.882687 -2.394461 10.524808 -0.181083 C 2.108072 -1.456929 11.504563 0.106577 C 0.558034 -4.369913 9.640307 -0.135149 C 6.510878 -1.726665 13.184359 -0.490271 C 6.211730 -0.254024 13.455001 0.040927 C 6.928866 3.180102 12.000488 -0.202425 C 7.207524 3.485629 10.688100 0.081732 C 4.892199 -0.123084 14.210985 0.591488 C 7.679809 2.206780 12.652147 0.163519 C 8.712485 1.582631 11.930938 -0.180256 C 8.937871 1.962358 10.629134 0.106156 C 7.387833 1.804357 14.083980 -0.136045 N 8.985714 5.293740 7.426332 -0.349529 N 9.914917 10.245813 7.512968 -0.207252 N 5.570815 12.513872 6.821999 -0.348819 N 6.500018 10.112865 2.490060 -0.204724 N 2.155813 8.380438 0.871347 -0.350946 N 3.085017 5.829373 5.116650 -0.206541 N 3.863314 3.435610 7.693346 -0.349529 N 4.792517 -1.516463 7.606710 -0.207252 N 0.448415 -3.784522 8.297679 -0.348819 N 1.377618 -1.383515 12.629618 -0.204724 N 7.278213 0.348912 14.248331 -0.350946 N 8.207417 2.899977 10.003028 -0.206541 Cl 8.500418 1.628897 6.628164 -0.573558 Cl 5.085519 -3.803640 10.394930 -0.573368 Cl 1.670517 2.174743 13.216262 -0.573263 Cl 3.378018 7.100453 8.491514 -0.573558 Cl 10.207919 12.532990 4.724748 -0.573368 Cl 6.792917 6.554607 1.903416 -0.573264 O 6.646826 4.091796 7.764559 -0.555977 O 5.552682 5.627725 6.557556 -0.557652 O 3.231927 -4.050942 7.693799 -0.556681 O 2.137782 11.594497 6.967148 -0.557487 O 10.061725 -0.040853 14.780997 -0.556189 O 8.967581 8.965828 1.594975 -0.556333 O 1.524426 4.637554 7.355119 -0.555977 O 0.430282 3.101625 8.562122 -0.557652 O 8.354327 12.780292 7.425879 -0.556681 O 7.260182 -2.865147 8.152530 -0.557487 O 4.939325 8.770203 0.338681 -0.556189 O 3.845181 -0.236478 13.524703 -0.556333 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 8.663925 3.343952 8.060754 0.726107 103.480470 0.21992929E+04 0.72971879E+05 18.325231 15.617390 0.317472 1.933486 0.996046 50.032667 140.112002 0.443883 0.415877 -1.131241 0.015258 -0.040336 -0.021853 0.048346 -0.039757 0.036891 0.018881 0.074639 -0.087471 -0.069176 -0.007117 0.076294 22.138266 24.366501 0.096332 1.123798 23.621964 -6.039901 18.426332 0.000003 2 Zn 5.249026 -3.420509 8.193354 0.725847 103.510702 0.22002800E+04 0.73015648E+05 18.331926 15.623998 0.307166 1.930622 0.996155 50.047221 140.181052 0.443640 0.416042 -1.131085 0.014988 0.001327 0.045549 0.047970 0.051510 0.015586 -0.006413 0.095985 -0.025703 -0.068597 -0.007731 0.076328 22.145292 24.385148 0.928576 -0.645252 24.954886 5.268335 17.095842 0.000003 3 Zn 1.834024 0.076556 13.985249 0.725325 103.570980 0.22017183E+04 0.73080546E+05 18.346519 15.635040 0.304006 1.929722 0.996223 50.064927 140.279909 0.443199 0.416359 -1.130790 0.014425 0.039161 -0.023401 0.047847 -0.011890 -0.052523 -0.012402 0.064160 -0.120596 -0.068607 -0.007706 0.076313 22.164378 24.396797 -1.023629 -0.480634 14.508573 0.765115 27.587764 0.000003 4 Zn 3.541525 5.385398 7.058924 0.726107 103.480470 0.21992929E+04 0.72971880E+05 18.325231 15.617390 0.317471 1.933486 0.996046 50.032667 140.112002 0.443883 0.415877 -1.131241 0.015258 0.040336 0.021853 0.048346 0.039757 -0.036891 0.018881 0.074639 -0.087471 -0.069176 -0.007117 0.076294 22.138266 24.366501 -0.096332 -1.123798 23.621964 -6.039901 18.426332 0.000003 5 Zn 0.126626 12.149859 6.926324 0.725848 103.510689 0.22002797E+04 0.73015634E+05 18.331924 15.623997 0.307165 1.930622 0.996155 50.047216 140.181032 0.443640 0.416042 -1.131085 0.014988 -0.001327 -0.045549 0.047970 -0.051510 -0.015586 -0.006413 0.095985 -0.025702 -0.068597 -0.007731 0.076328 22.145289 24.385146 -0.928575 0.645252 24.954884 5.268334 17.095839 0.000003 6 Zn 6.956424 8.652794 1.134429 0.725325 103.570978 0.22017183E+04 0.73080543E+05 18.346518 15.635040 0.304006 1.929722 0.996223 50.064927 140.279908 0.443199 0.416359 -1.130790 0.014425 -0.039161 0.023401 0.047847 0.011890 0.052523 -0.012402 0.064160 -0.120597 -0.068607 -0.007706 0.076313 22.164378 24.396797 1.023629 0.480634 14.508573 0.765115 27.587762 0.000003 7 H 9.775588 5.321412 6.976219 0.262004 0.625024 0.42610172E+01 0.36958109E+02 1.375256 1.339077 -1.287302 2.342205 0.996241 3.171867 9.315373 0.447487 1.578079 -0.650501 0.024199 0.004330 -0.020474 0.031993 0.003880 -0.002254 0.006523 0.006172 0.038374 -0.013167 -0.001472 0.014639 1.421433 1.756395 -0.075285 -0.097021 1.242833 0.000678 1.265071 -0.000000 8 H 9.012351 5.604243 4.765723 0.155430 0.933916 0.67084521E+01 0.63057607E+02 1.593623 1.523872 -0.743903 2.537106 0.999713 3.235058 8.878200 0.501978 1.298094 -0.706012 0.006872 0.006389 -0.003200 0.009914 0.002593 -0.000808 0.004620 -0.001887 0.001128 -0.005426 -0.000049 0.005475 1.639557 1.988075 0.334717 -0.310187 1.435370 -0.192149 1.495226 -0.000000 9 H 7.479728 5.384263 4.517760 0.176481 0.980571 0.71147231E+01 0.68270139E+02 1.683177 1.596936 -1.148600 2.360360 0.997085 3.341097 9.445341 0.474881 1.344151 -0.695750 -0.016191 0.002807 -0.011070 0.019813 -0.000555 0.003832 0.004363 0.003593 0.002763 -0.006331 0.000369 0.005963 1.728016 1.972903 -0.186355 0.459766 1.386933 -0.224061 1.824211 -0.000000 10 H 8.352585 4.226751 5.116499 0.159299 1.140501 0.90619997E+01 0.92054569E+02 1.840751 1.788024 -1.132601 2.350169 0.997844 3.513015 10.102395 0.455754 1.322983 -0.700962 -0.001445 -0.014049 0.000372 0.014128 0.001425 -0.001146 0.002503 0.003143 0.016244 -0.005520 -0.000589 0.006109 1.855304 1.555551 -0.117505 -0.004396 2.457731 -0.135042 1.552629 0.000000 11 H 7.847517 6.656129 6.490878 0.072370 1.209429 0.99276931E+01 0.10292335E+03 1.875225 1.837553 -1.085688 2.339371 0.995510 3.898450 11.235441 0.463210 1.275448 -0.709135 -0.002944 0.039023 -0.009333 0.040231 -0.006899 0.002302 -0.005409 -0.012253 0.012196 -0.011260 -0.000452 0.011712 1.915389 1.683953 0.052169 0.091233 2.482125 -0.038955 1.580088 -0.000000 12 H 7.950989 8.488420 9.359081 0.138985 1.056971 0.77284136E+01 0.73906432E+02 1.620204 1.558392 -0.797069 2.518129 0.999775 3.043264 7.938664 0.543526 1.178404 -0.736555 -0.026338 -0.005629 0.023877 0.035993 -0.002332 -0.014134 -0.001554 -0.008364 -0.013440 -0.017709 0.006626 0.011083 1.618254 1.731802 0.092734 -0.357840 1.548033 -0.106190 1.574927 -0.000002 13 H 8.392540 10.636713 8.698351 0.095000 1.246660 0.88322030E+01 0.88427184E+02 1.882905 1.713195 -0.953226 2.418682 0.998545 3.522743 9.794647 0.490923 1.246165 -0.717307 -0.030178 0.030403 0.019549 0.047087 -0.004834 -0.016974 0.002904 0.002896 -0.008241 -0.017216 -0.001659 0.018874 2.006068 1.899107 -0.515608 -0.160955 2.591613 0.293173 1.527484 -0.000000 14 H 0.696646 7.243615 6.964124 0.132941 0.962408 0.68444652E+01 0.65798888E+02 1.716953 1.611404 -1.286357 2.284601 0.994107 3.679770 10.812353 0.447844 1.422658 -0.678077 0.023138 -0.025165 -0.011241 0.035986 0.000256 -0.011980 0.000169 -0.010858 -0.004658 -0.015187 0.006209 0.008978 1.787554 1.767577 -0.359003 -0.215670 2.160746 0.196129 1.434338 0.000000 15 H 1.091071 9.435554 6.424351 0.101563 1.133954 0.81623670E+01 0.80772053E+02 1.815310 1.683841 -1.076838 2.370870 0.996782 3.593055 10.196254 0.475164 1.302619 -0.703725 0.038475 0.005614 -0.029730 0.048946 -0.006898 -0.017655 0.002009 -0.001369 0.004202 -0.018488 -0.001191 0.019679 1.885532 2.131900 0.295366 -0.486603 1.753095 -0.130410 1.771602 0.000000 16 H 9.805298 5.832952 9.177645 0.134556 1.175815 0.90893618E+01 0.91665559E+02 1.837514 1.760249 -0.777570 2.523000 0.999091 3.345774 9.339271 0.475102 1.278339 -0.712685 0.031062 -0.012112 0.020663 0.039224 -0.006838 0.010357 0.001259 0.008126 0.026035 -0.014319 -0.001492 0.015811 1.891933 2.056995 -0.327556 0.394806 1.833481 -0.303452 1.785324 -0.000001 17 H 8.266529 6.125385 9.106582 0.112627 1.147825 0.90392231E+01 0.91332952E+02 1.816822 1.759964 -0.888780 2.456025 0.997612 3.525605 9.956663 0.471739 1.285014 -0.709427 -0.029603 0.000690 0.014241 0.032858 0.000627 -0.004248 0.007039 0.009359 0.007236 -0.010439 0.001681 0.008758 1.855726 2.115689 0.198389 -0.350266 1.750440 -0.151189 1.701049 -0.000001 18 H 6.360689 12.110227 7.023090 0.261414 0.627255 0.42784219E+01 0.37132249E+02 1.376150 1.339861 -1.277183 2.345546 0.996439 3.173202 9.310194 0.448509 1.573501 -0.651231 0.024697 -0.019912 0.006443 0.032372 -0.003996 -0.002163 -0.012895 -0.004890 0.006123 -0.013150 -0.001570 0.014720 1.422404 1.758096 -0.046564 0.113967 1.259566 -0.010092 1.249550 -0.000000 19 H 5.597451 10.054465 7.883400 0.154613 0.936784 0.67333396E+01 0.63355858E+02 1.597602 1.527203 -0.745521 2.536222 0.999773 3.240658 8.900699 0.501136 1.298955 -0.705832 0.006994 -0.006197 -0.004079 0.010196 -0.001847 -0.001792 -0.001979 0.002395 0.014423 -0.005278 -0.000263 0.005540 1.643905 1.994520 -0.438377 -0.135814 1.650730 0.070712 1.286466 -0.000000 20 H 4.064829 9.949713 8.197889 0.175745 0.986820 0.71697602E+01 0.68932855E+02 1.690379 1.603050 -1.158461 2.355252 0.997016 3.351808 9.485756 0.473984 1.344067 -0.695741 -0.016086 -0.010760 0.003356 0.019642 0.003889 -0.001535 -0.003550 0.004916 0.006537 -0.006423 0.000253 0.006170 1.735767 1.982761 0.495609 -0.068900 1.918073 -0.077843 1.306468 -0.000000 21 H 4.937686 11.046992 8.900954 0.158297 1.147246 0.91280717E+01 0.92894253E+02 1.848068 1.794533 -1.139654 2.346231 0.997829 3.522418 10.138616 0.454926 1.322986 -0.700962 -0.001621 0.007502 0.012077 0.014310 -0.001799 -0.000629 -0.005504 -0.002016 0.001140 -0.005579 -0.000632 0.006211 1.862879 1.560680 0.055557 0.104930 1.903975 0.463130 2.123980 0.000000 22 H 4.432618 11.022550 6.109862 0.071774 1.213084 0.99613800E+01 0.10330983E+03 1.874585 1.837040 -1.068075 2.345724 0.995653 3.902411 11.231026 0.464874 1.270425 -0.710180 -0.003050 -0.027794 -0.029299 0.040500 0.005409 0.004851 0.002889 -0.016705 -0.002020 -0.011135 -0.000616 0.011751 1.914666 1.683532 0.052911 -0.090770 1.838614 0.409546 2.221851 -0.000000 23 H 4.536090 12.590342 3.088950 0.138305 1.059448 0.77486911E+01 0.74131000E+02 1.620585 1.558678 -0.797831 2.516706 0.999797 3.048205 7.946927 0.544527 1.175751 -0.737148 -0.026425 0.023380 -0.007622 0.036097 -0.011338 0.009094 0.005460 -0.001763 0.005792 -0.017838 0.006469 0.011368 1.618636 1.732274 -0.356593 0.098609 1.660639 0.041407 1.462996 -0.000002 24 H 4.977641 10.943986 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0.87958486E+01 0.87952247E+02 1.876528 1.708224 -0.946095 2.421995 0.998650 3.516961 9.765080 0.492372 1.244065 -0.717774 -0.030841 -0.032388 0.016685 0.047734 0.016739 0.004606 -0.002419 0.002302 -0.009887 -0.016913 -0.001653 0.018565 1.998688 1.892337 0.394399 -0.363600 2.039745 -0.603585 2.063983 -0.000000 36 H 4.111546 7.805785 2.791093 0.133293 0.961502 0.68339918E+01 0.65649896E+02 1.713395 1.608237 -1.274494 2.289712 0.994273 3.672928 10.775859 0.449252 1.419243 -0.678724 0.023141 0.022215 -0.016273 0.035970 0.010207 0.006315 -0.003335 -0.005400 0.012680 -0.015226 0.006200 0.009026 1.783748 1.763865 0.365079 -0.202412 1.781995 -0.411230 1.805384 0.000000 37 H 4.505970 7.177272 4.959254 0.102312 1.129667 0.81218548E+01 0.80212980E+02 1.804973 1.675231 -1.055330 2.379843 0.997090 3.580869 10.127618 0.478621 1.295762 -0.705166 0.038596 0.022868 0.019338 0.048853 0.018845 0.002818 -0.000184 -0.004219 -0.003987 -0.018586 -0.001186 0.019772 1.874307 2.118063 0.270875 0.494014 1.645228 0.072343 1.859631 0.000000 38 H 2.975397 6.594151 0.462662 0.135291 1.171989 0.90523280E+01 0.91187009E+02 1.832324 1.755684 -0.776742 2.523316 0.999142 3.340713 9.315793 0.476178 1.276920 -0.712976 0.031148 -0.011777 -0.021034 0.039386 -0.005498 -0.010942 0.006570 -0.006344 -0.015598 -0.014230 -0.001347 0.015576 1.886353 2.050728 -0.177196 -0.478636 1.530782 0.130257 2.077547 -0.000001 39 H 1.436628 6.509476 0.751448 0.113749 1.146700 0.90312452E+01 0.91253089E+02 1.817416 1.760650 -0.898042 2.452977 0.997467 3.524221 9.960240 0.470952 1.287151 -0.708970 -0.029186 -0.012693 -0.006524 0.032489 0.003229 0.002612 0.000099 -0.002912 -0.029364 -0.010301 0.001738 0.008563 1.856298 2.115790 0.204024 0.347029 1.583122 0.054238 1.869980 -0.000001 40 H 4.653188 3.407938 8.143459 0.262004 0.625024 0.42610172E+01 0.36958109E+02 1.375256 1.339077 -1.287302 2.342205 0.996241 3.171867 9.315373 0.447487 1.578079 -0.650501 0.024199 -0.004330 0.020474 0.031993 -0.003880 0.002254 0.006523 0.006172 0.038374 -0.013167 -0.001472 0.014639 1.421433 1.756395 0.075285 0.097021 1.242833 0.000678 1.265071 -0.000000 41 H 3.889951 3.125107 10.353955 0.155430 0.933916 0.67084520E+01 0.63057607E+02 1.593623 1.523872 -0.743903 2.537106 0.999713 3.235058 8.878200 0.501978 1.298094 -0.706012 0.006872 -0.006389 0.003200 0.009914 -0.002593 0.000808 0.004620 -0.001887 0.001128 -0.005426 -0.000049 0.005475 1.639557 1.988075 -0.334717 0.310187 1.435370 -0.192149 1.495226 -0.000000 42 H 2.357328 3.345087 10.601918 0.176481 0.980571 0.71147241E+01 0.68270146E+02 1.683177 1.596935 -1.148600 2.360360 0.997085 3.341097 9.445339 0.474882 1.344151 -0.695750 -0.016191 -0.002807 0.011070 0.019813 0.000555 -0.003832 0.004363 0.003593 0.002763 -0.006331 0.000369 0.005963 1.728016 1.972903 0.186355 -0.459766 1.386933 -0.224061 1.824211 -0.000000 43 H 3.230185 4.502599 10.003179 0.159299 1.140500 0.90619893E+01 0.92054441E+02 1.840750 1.788024 -1.132601 2.350169 0.997844 3.513013 10.102390 0.455754 1.322983 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0.88427253E+02 1.882905 1.713195 -0.953226 2.418682 0.998545 3.522744 9.794650 0.490923 1.246165 -0.717307 -0.030178 -0.030403 -0.019549 0.047087 0.004834 0.016974 0.002904 0.002896 -0.008241 -0.017216 -0.001659 0.018874 2.006069 1.899107 0.515608 0.160955 2.591614 0.293173 1.527485 -0.000000 47 H 5.819046 1.485735 8.155554 0.132941 0.962408 0.68444660E+01 0.65798896E+02 1.716953 1.611404 -1.286357 2.284601 0.994107 3.679770 10.812352 0.447844 1.422658 -0.678077 0.023138 0.025165 0.011241 0.035986 -0.000256 0.011980 0.000169 -0.010858 -0.004658 -0.015187 0.006209 0.008978 1.787554 1.767577 0.359003 0.215670 2.160746 0.196129 1.434338 0.000000 48 H 6.213471 -0.706204 8.695327 0.101563 1.133954 0.81623674E+01 0.80772057E+02 1.815310 1.683841 -1.076838 2.370870 0.996782 3.593055 10.196253 0.475164 1.302618 -0.703725 0.038475 -0.005614 0.029730 0.048947 0.006898 0.017655 0.002009 -0.001369 0.004202 -0.018488 -0.001191 0.019679 1.885532 2.131900 -0.295366 0.486603 1.753094 -0.130410 1.771602 0.000000 49 H 4.682898 2.896398 5.942033 0.134557 1.175814 0.90893601E+01 0.91665539E+02 1.837514 1.760248 -0.777570 2.523000 0.999091 3.345774 9.339271 0.475103 1.278339 -0.712685 0.031062 0.012112 -0.020663 0.039224 0.006838 -0.010357 0.001259 0.008125 0.026035 -0.014319 -0.001492 0.015811 1.891933 2.056995 0.327555 -0.394806 1.833480 -0.303452 1.785324 -0.000001 50 H 3.144129 2.603965 6.013096 0.112627 1.147825 0.90392239E+01 0.91332970E+02 1.816822 1.759965 -0.888780 2.456025 0.997612 3.525605 9.956666 0.471739 1.285014 -0.709427 -0.029603 -0.000690 -0.014241 0.032858 -0.000627 0.004248 0.007039 0.009359 0.007235 -0.010439 0.001681 0.008758 1.855727 2.115690 -0.198389 0.350266 1.750441 -0.151189 1.701050 -0.000001 51 H 1.238289 -3.380877 8.096588 0.261414 0.627256 0.42784260E+01 0.37132290E+02 1.376150 1.339861 -1.277183 2.345546 0.996439 3.173203 9.310195 0.448509 1.573500 -0.651231 0.024697 0.019912 -0.006443 0.032372 0.003996 0.002163 -0.012895 -0.004890 0.006123 -0.013150 -0.001570 0.014720 1.422404 1.758096 0.046564 -0.113967 1.259567 -0.010092 1.249550 -0.000000 52 H 0.475051 -1.325115 7.236278 0.154613 0.936784 0.67333396E+01 0.63355858E+02 1.597602 1.527203 -0.745521 2.536221 0.999773 3.240658 8.900699 0.501136 1.298955 -0.705832 0.006994 0.006197 0.004079 0.010196 0.001847 0.001792 -0.001979 0.002395 0.014423 -0.005278 -0.000263 0.005540 1.643905 1.994520 0.438377 0.135814 1.650729 0.070712 1.286466 -0.000000 53 H 9.187229 -1.220363 6.921789 0.175745 0.986820 0.71697602E+01 0.68932855E+02 1.690379 1.603050 -1.158462 2.355252 0.997016 3.351808 9.485756 0.473984 1.344067 -0.695741 -0.016086 0.010760 -0.003356 0.019642 -0.003889 0.001535 -0.003550 0.004916 0.006537 -0.006423 0.000253 0.006170 1.735767 1.982761 -0.495609 0.068900 1.918073 -0.077843 1.306468 -0.000000 54 H 10.060086 -2.317642 6.218724 0.158297 1.147246 0.91280716E+01 0.92894252E+02 1.848068 1.794533 -1.139654 2.346231 0.997829 3.522418 10.138616 0.454926 1.322986 -0.700962 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10.413288 12.127119 -0.596918 -2.697186 10.181776 0.184407 8.930968 0.000001 134 N 4.792517 -1.516463 7.606710 -0.207252 35.732220 0.49419077E+03 0.11770426E+05 9.049025 7.187494 0.048945 2.055662 0.998473 27.060945 73.582200 0.656020 0.392005 -1.101163 -0.017557 0.129307 -0.036829 0.135591 0.023306 0.019996 0.018787 0.097976 0.020506 -0.060764 -0.000629 0.061392 10.605291 9.890472 0.213261 2.697753 15.433348 0.591688 6.492053 0.000001 135 N 0.448415 -3.784522 8.297679 -0.348819 32.548789 0.53515012E+03 0.13240334E+05 9.081486 7.854333 -0.710218 1.786912 0.997860 30.329651 89.186993 0.572675 0.432289 -1.055238 -0.056350 0.045284 0.118187 0.138543 -0.040439 0.009298 -0.103723 0.032655 0.048853 -0.115213 0.002924 0.112289 10.393978 12.108976 -2.032973 1.860890 9.064741 0.444576 10.008217 0.000001 136 N 1.377618 -1.383515 12.629618 -0.204724 35.599154 0.49196599E+03 0.11703007E+05 9.022149 7.167764 0.052750 2.057857 0.998462 27.005675 73.361711 0.657476 0.391619 -1.101549 -0.017961 -0.096513 -0.093507 0.135576 0.005774 -0.030138 -0.035818 0.069356 -0.062439 -0.061235 -0.000038 0.061273 10.571045 9.860004 2.220833 -1.531956 8.188836 3.559642 13.664294 0.000001 137 N 7.278213 0.348912 14.248331 -0.350946 32.633966 0.53692429E+03 0.13296933E+05 9.101351 7.870598 -0.712985 1.785045 0.997960 30.393956 89.456335 0.571655 0.432647 -1.054884 -0.056083 0.080535 -0.097952 0.138657 0.028038 0.030491 0.033427 -0.088154 -0.311737 -0.114908 0.002944 0.111964 10.418327 12.134153 2.633034 0.833009 9.404847 -0.635163 9.715982 0.000001 138 N 8.207417 2.899977 10.003028 -0.206541 35.693089 0.49350245E+03 0.11749739E+05 9.040337 7.180747 0.045779 2.055026 0.998489 27.047792 73.528962 0.656578 0.391815 -1.101315 -0.017745 -0.031689 0.129973 0.134952 -0.029233 0.010927 0.016980 0.036389 -0.163881 -0.062034 0.000272 0.061762 10.594783 9.877890 -2.438226 -1.162517 9.230768 -4.164150 12.675690 0.000001 139 Cl 8.500418 1.628897 6.628164 -0.573558 128.227260 0.39270348E+04 0.14958523E+06 17.046496 16.845554 1.634402 2.129089 0.999737 76.660326 224.899499 0.593397 0.270980 -1.267816 -0.016442 -0.127819 -0.087405 0.155717 0.002440 0.029571 0.111330 -0.163187 -0.127264 -0.114361 -0.049933 0.164293 17.352161 15.778580 1.031677 0.154256 23.659729 2.205983 12.618172 -0.000002 140 Cl 5.085519 -3.803640 10.394930 -0.573368 128.190648 0.39255674E+04 0.14951488E+06 17.042799 16.841855 1.635423 2.129351 0.999752 76.653320 224.865759 0.593493 0.270962 -1.267841 -0.016595 -0.011943 0.154005 0.155356 0.024538 -0.016946 0.007077 0.042415 0.489194 -0.114626 -0.049820 0.164446 17.348385 15.774078 -0.382056 -0.971487 13.466496 3.678657 22.804581 -0.000002 141 Cl 1.670517 2.174743 13.216262 -0.573263 128.173445 0.39248816E+04 0.14948285E+06 17.041163 16.840393 1.635448 2.129450 0.999735 76.648782 224.851017 0.593516 0.270962 -1.267835 -0.016758 0.139035 -0.066865 0.155185 -0.027016 -0.013021 -0.119143 -0.151357 -0.090149 -0.115136 -0.049935 0.165070 17.346378 15.773681 -0.649438 0.816564 17.284141 -5.882490 18.981312 -0.000002 142 Cl 3.378018 7.100453 8.491514 -0.573558 128.227262 0.39270349E+04 0.14958523E+06 17.046496 16.845554 1.634402 2.129089 0.999737 76.660327 224.899503 0.593397 0.270980 -1.267816 -0.016442 0.127819 0.087405 0.155717 -0.002440 -0.029570 0.111330 -0.163187 -0.127263 -0.114361 -0.049933 0.164293 17.352161 15.778580 -1.031677 -0.154256 23.659729 2.205984 12.618173 -0.000002 143 Cl 10.207919 12.532990 4.724748 -0.573368 128.190622 0.39255663E+04 0.14951483E+06 17.042795 16.841851 1.635423 2.129351 0.999752 76.653322 224.865748 0.593493 0.270962 -1.267841 -0.016595 0.011942 -0.154005 0.155356 -0.024538 0.016947 0.007077 0.042414 0.489194 -0.114625 -0.049820 0.164446 17.348381 15.774075 0.382056 0.971487 13.466493 3.678656 22.804576 -0.000002 144 Cl 6.792917 6.554607 1.903416 -0.573264 128.173484 0.39248832E+04 0.14948293E+06 17.041168 16.840397 1.635447 2.129450 0.999735 76.648790 224.851055 0.593515 0.270962 -1.267835 -0.016758 -0.139035 0.066865 0.155185 0.027016 0.013021 -0.119143 -0.151357 -0.090148 -0.115136 -0.049935 0.165070 17.346382 15.773685 0.649438 -0.816565 17.284146 -5.882492 18.981317 -0.000002 145 O 6.646826 4.091796 7.764559 -0.555977 39.903188 0.60064227E+03 0.14826449E+05 9.324542 7.632647 0.159506 2.116695 0.993076 27.512431 72.986661 0.682212 0.363719 -1.136684 -0.003926 0.001299 -0.024853 0.025194 -0.016940 0.018364 -0.010857 -0.071645 0.065536 -0.053852 0.012495 0.041357 11.216214 11.727526 -0.040539 1.442002 12.622923 -5.260589 9.298194 0.000001 146 O 5.552682 5.627725 6.557556 -0.557652 44.760054 0.58144521E+03 0.14255555E+05 10.084610 7.489325 0.190960 2.110607 0.996837 27.822853 73.882329 0.690594 0.361749 -1.136706 -0.006683 -0.026899 0.018807 0.033495 -0.055029 0.021919 0.027229 0.070463 -0.006002 -0.079641 0.012667 0.066974 12.744244 22.123898 -3.505113 4.093910 8.278839 -2.521363 7.829995 0.000000 147 O 3.231927 -4.050942 7.693799 -0.556681 39.968360 0.60182710E+03 0.14863934E+05 9.336484 7.641740 0.157504 2.115595 0.993003 27.534436 73.080028 0.681554 0.363868 -1.136497 -0.003564 -0.021866 0.010891 0.024687 0.024148 0.005317 0.007140 -0.078627 0.045689 -0.053900 0.012702 0.041197 11.231564 11.747594 1.273338 -0.685918 14.703685 4.074445 7.243415 0.000001 148 O 2.137782 11.594497 6.967148 -0.557487 44.781004 0.58173762E+03 0.14264974E+05 10.089644 7.492301 0.190361 2.110578 0.996798 27.824717 73.900836 0.690284 0.361855 -1.136587 -0.005860 0.030117 0.014462 0.033919 0.046664 0.037116 -0.027262 0.070214 -0.010014 -0.079666 0.011919 0.067747 12.751966 22.139311 5.301884 0.989794 10.131276 1.455953 5.985310 0.000000 149 O 10.061725 -0.040853 14.780997 -0.556189 39.974045 0.60192887E+03 0.14867559E+05 9.338850 7.643433 0.158904 2.116007 0.992847 27.535330 73.092894 0.681316 0.363968 -1.136382 -0.004219 0.020948 0.014068 0.025584 -0.007597 -0.023924 0.004266 -0.059283 0.102418 -0.053842 0.011863 0.041979 11.234567 11.751101 -1.231488 -0.757130 5.581113 1.191932 16.371485 0.000001 150 O 8.967581 8.965828 1.594975 -0.556333 44.688150 0.58041278E+03 0.14223401E+05 10.072902 7.481840 0.191965 2.111293 0.996773 27.800119 73.795384 0.691080 0.361669 -1.136811 -0.006257 -0.002402 -0.033827 0.034485 0.008738 -0.059508 0.000070 0.024140 -0.146965 -0.079678 0.011525 0.068153 12.727791 22.091326 -1.791140 -5.075510 5.752785 1.065787 10.339264 0.000000 151 O 1.524426 4.637554 7.355119 -0.555977 39.903187 0.60064224E+03 0.14826448E+05 9.324542 7.632647 0.159506 2.116695 0.993076 27.512430 72.986659 0.682212 0.363719 -1.136683 -0.003926 -0.001299 0.024853 0.025194 0.016940 -0.018364 -0.010857 -0.071645 0.065536 -0.053852 0.012495 0.041357 11.216214 11.727526 0.040539 -1.442002 12.622923 -5.260589 9.298194 0.000001 152 O 0.430282 3.101625 8.562122 -0.557652 44.760055 0.58144523E+03 0.14255556E+05 10.084610 7.489325 0.190960 2.110607 0.996837 27.822853 73.882331 0.690594 0.361749 -1.136706 -0.006683 0.026899 -0.018807 0.033495 0.055029 -0.021919 0.027229 0.070463 -0.006002 -0.079641 0.012667 0.066974 12.744245 22.123899 3.505113 -4.093911 8.278840 -2.521364 7.829996 0.000000 153 O 8.354327 12.780292 7.425879 -0.556681 39.968358 0.60182708E+03 0.14863934E+05 9.336484 7.641740 0.157504 2.115596 0.993003 27.534436 73.080026 0.681554 0.363868 -1.136497 -0.003564 0.021866 -0.010891 0.024687 -0.024148 -0.005317 0.007140 -0.078627 0.045689 -0.053900 0.012702 0.041197 11.231564 11.747593 -1.273338 0.685918 14.703684 4.074445 7.243414 0.000001 154 O 7.260182 -2.865147 8.152530 -0.557487 44.780997 0.58173752E+03 0.14264971E+05 10.089643 7.492300 0.190361 2.110578 0.996798 27.824715 73.900828 0.690284 0.361855 -1.136587 -0.005860 -0.030117 -0.014462 0.033919 -0.046664 -0.037115 -0.027262 0.070214 -0.010014 -0.079666 0.011919 0.067747 12.751964 22.139308 -5.301883 -0.989794 10.131274 1.455953 5.985310 0.000000 155 O 4.939325 8.770203 0.338681 -0.556189 39.974048 0.60192892E+03 0.14867561E+05 9.338850 7.643433 0.158904 2.116007 0.992847 27.535331 73.092898 0.681316 0.363968 -1.136382 -0.004219 -0.020948 -0.014068 0.025584 0.007597 0.023924 0.004266 -0.059283 0.102418 -0.053842 0.011863 0.041979 11.234567 11.751101 1.231488 0.757130 5.581114 1.191932 16.371486 0.000001 156 O 3.845181 -0.236478 13.524703 -0.556333 44.688152 0.58041281E+03 0.14223402E+05 10.072902 7.481840 0.191965 2.111293 0.996773 27.800120 73.795387 0.691080 0.361669 -1.136811 -0.006257 0.002402 0.033827 0.034485 -0.008738 0.059508 0.000070 0.024140 -0.146965 -0.079678 0.011525 0.068153 12.727792 22.091326 1.791140 5.075511 5.752785 1.065788 10.339264 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000007 The total net atomic charge of the unit cell is -0.000000 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= 215392 The rms potential error without charges in kcal/mol is= 5.08869 The rms potential error with partial charges in kcal/mol is= 0.64649 The RRMSE value at monopole order= 0.12704 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.64051 The RRMSE value at monopole order with cloud penetration is= 0.12587 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22744 The RRMSE value at dipole order= 0.04469 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.22434 The RRMSE value at dipole order with cloud penetration= 0.04409 ****************************************************** 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.