320 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.208300 0.000000 0.000000 }, { 0.000000 18.086100 0.000000 }, { 0.000000 -2.631052 19.117802 }] Cd 2.912417 13.649970 10.760264 0.917161 Cd 2.868230 11.145537 7.179499 1.036505 Cd 1.897092 6.254219 18.696446 1.044646 Cd 3.838230 10.414281 3.143923 0.927116 Cd 2.912417 0.489552 17.916439 0.917161 Cd 2.868230 5.625037 2.379402 1.036505 Cd 1.897092 7.885303 9.980257 1.044646 Cd 3.838230 6.356293 6.414978 0.927116 Cd 11.295883 1.805078 8.357538 0.917161 Cd 11.340070 4.309511 11.938303 1.036505 Cd 12.311208 9.200829 0.421356 1.044646 Cd 10.370070 5.040767 15.973879 0.927116 Cd 11.295883 14.965496 1.201363 0.917161 Cd 11.340070 9.830011 16.738400 1.036505 Cd 12.311208 7.569745 9.137545 1.044646 Cd 10.370070 9.098755 12.702824 0.927116 H 0.473136 15.720696 7.515208 0.115567 H 13.695380 16.308597 5.490633 0.129052 H 13.621497 12.393502 4.435330 0.127806 H 12.966495 10.510847 7.522855 0.147950 H 13.659860 11.638746 8.421392 0.158277 H 13.624339 10.539139 5.070041 0.132733 H 0.210283 9.441791 5.920783 0.144435 H 4.916072 9.975248 17.748967 0.126862 H 6.807197 11.298291 17.991763 0.130099 H 7.997852 11.653924 1.976781 0.136095 H 6.710580 8.082784 1.418541 0.142274 H 5.649220 8.747450 0.426327 0.126843 H 7.901236 9.868415 2.873406 0.119306 H 6.886763 8.846636 3.569294 0.148377 H 1.608380 12.433010 1.835309 0.093595 H 1.324214 14.576161 1.020891 0.134917 H 5.129196 15.373574 2.139282 0.132309 H 5.249967 13.250644 3.030172 0.098724 H 1.658109 13.599784 18.655151 0.121222 H 1.689367 -2.387489 17.689702 0.097588 H 4.405994 1.443778 1.047656 0.106544 H 4.434410 17.503163 2.106782 0.127885 H 0.473136 1.049878 2.043693 0.115567 H 13.695380 0.461977 4.068268 0.129052 H 13.621497 4.377072 5.123571 0.127806 H 12.966495 6.259727 2.036046 0.147950 H 13.659860 5.131828 1.137509 0.158277 H 13.624339 6.231435 4.488860 0.132733 H 0.210283 7.328783 3.638118 0.144435 H 4.916072 4.164274 10.927736 0.126862 H 6.807197 2.841231 10.684940 0.130099 H 7.997852 5.116650 7.582120 0.136095 H 6.710580 8.687790 8.140360 0.142274 H 5.649220 8.023124 9.132574 0.126843 H 7.901236 6.902159 6.685495 0.119306 H 6.886763 7.923938 5.989607 0.148377 H 1.608380 4.337564 7.723592 0.093595 H 1.324214 2.194413 8.538010 0.134917 H 5.129196 1.397000 7.419619 0.132309 H 5.249967 3.519930 6.528729 0.098724 H 1.658109 0.539738 10.021552 0.121222 H 1.689367 16.527011 10.987001 0.097588 H 4.405994 15.326796 8.511245 0.106543 H 4.434410 -0.732589 7.452119 0.127885 H 13.735164 -0.265648 11.602594 0.115567 H 0.512920 -0.853549 13.627169 0.129052 H 0.586803 3.061546 14.682472 0.127806 H 1.241805 4.944201 11.594947 0.147950 H 0.548440 3.816302 10.696410 0.158277 H 0.583961 4.915909 14.047761 0.132733 H 13.998017 6.013257 13.197019 0.144435 H 9.292228 5.479800 1.368835 0.126862 H 7.401103 4.156757 1.126039 0.130099 H 6.210448 3.801124 17.141021 0.136095 H 7.497720 7.372264 17.699261 0.142274 H 8.559080 6.707598 18.691475 0.126843 H 6.307064 5.586633 16.244396 0.119306 H 7.321537 6.608412 15.548508 0.148377 H 12.599920 3.022038 17.282493 0.093595 H 12.884086 0.878887 18.096911 0.134917 H 9.079104 0.081474 16.978520 0.132309 H 8.958333 2.204404 16.087630 0.098724 H 12.550191 1.855264 0.462651 0.121222 H 12.518933 17.842537 1.428100 0.097588 H 9.802306 14.011270 18.070146 0.106543 H 9.773890 -2.048115 17.011020 0.127885 H 13.735164 14.405170 17.074109 0.115567 H 0.512920 14.993071 15.049534 0.129052 H 0.586803 11.077976 13.994231 0.127806 H 1.241805 9.195321 17.081756 0.147950 H 0.548440 10.323220 17.980293 0.158277 H 0.583961 9.223613 14.628942 0.132733 H 13.998017 8.126265 15.479684 0.144435 H 9.292228 11.290774 8.190066 0.126862 H 7.401103 12.613817 8.432862 0.130099 H 6.210448 10.338398 11.535682 0.136095 H 7.497720 6.767258 10.977442 0.142274 H 8.559080 7.431924 9.985228 0.126843 H 6.307064 8.552889 12.432307 0.119307 H 7.321537 7.531110 13.128195 0.148377 H 12.599920 11.117484 11.394210 0.093595 H 12.884086 13.260635 10.579792 0.134917 H 9.079104 14.058048 11.698183 0.132309 H 8.958333 11.935118 12.589073 0.098724 H 12.550191 14.915310 9.096250 0.121222 H 12.518933 -1.071963 8.130801 0.097588 H 9.802306 0.128252 10.606557 0.106543 H 9.773890 16.187637 11.665683 0.127885 C 1.149451 13.464091 8.549481 0.572122 C 0.497290 13.716729 7.213147 -0.136746 C 0.244383 15.041427 6.891968 -0.086620 C 13.880088 15.398633 5.689458 -0.111038 C 13.580293 14.395824 4.775627 0.019634 C 12.865616 14.747343 3.469881 0.576496 C 13.828938 13.064978 5.075776 -0.207473 C 0.163395 12.700768 6.289757 0.137435 C 13.837463 10.866645 7.828740 -0.257569 C 0.359470 9.790639 8.616393 0.641840 C 0.264274 10.355803 5.547986 -0.274864 C 1.405201 10.422312 4.565331 0.640181 C 4.015266 7.968621 19.043243 0.580991 C 5.308221 11.327946 0.166325 -0.150265 C 5.542658 9.775893 18.435296 -0.075225 C 6.666534 10.559973 18.572945 -0.116183 C 7.581549 12.901301 0.430151 0.031987 C 8.853192 13.709747 0.535298 0.583955 C 7.367004 11.831837 1.288540 -0.210916 C 6.248810 11.009744 1.164274 0.148899 C 5.862345 8.590840 1.380305 -0.261098 C 4.759781 7.756566 2.001634 0.640161 C 6.970592 9.759103 3.194585 -0.275457 C 6.717684 10.767630 4.303417 0.626450 C 2.323057 13.052375 1.921339 0.086110 C 2.153978 14.318641 1.407070 -0.176774 C 3.221022 15.219196 1.460600 0.111093 C 4.380419 14.792649 2.076193 -0.181284 C 4.445777 13.519378 2.601933 0.107551 C 2.281853 14.246768 18.961036 -0.171852 C 2.303165 15.513430 18.391326 0.109403 C 3.861816 0.745990 0.703535 0.090339 C 3.897337 17.620836 1.330599 -0.183925 C 3.154243 16.565307 0.839272 0.114113 C 1.149451 3.306483 1.009420 0.572122 C 0.497290 3.053845 2.345754 -0.136746 C 0.244383 1.729147 2.666933 -0.086620 C 13.880088 1.371941 3.869443 -0.111038 C 13.580293 2.374750 4.783274 0.019634 C 12.865616 2.023231 6.089020 0.576496 C 13.828938 3.705596 4.483125 -0.207473 C 0.163395 4.069806 3.269144 0.137435 C 13.837463 5.903929 1.730161 -0.257569 C 0.359470 6.979935 0.942508 0.641840 C 0.264274 6.414771 4.010915 -0.274864 C 1.405201 6.348262 4.993570 0.640181 C 4.015266 6.170901 9.633460 0.580991 C 5.308221 5.442628 9.392576 -0.150265 C 5.542658 4.363629 10.241407 -0.075225 C 6.666534 3.579549 10.103758 -0.116183 C 7.581549 3.869273 9.128750 0.031987 C 8.853192 3.060827 9.023603 0.583955 C 7.367004 4.938737 8.270361 -0.210916 C 6.248810 5.760830 8.394627 0.148899 C 5.862345 8.179734 8.178596 -0.261098 C 4.759781 9.014008 7.557267 0.640161 C 6.970592 7.011471 6.364316 -0.275457 C 6.717684 6.002944 5.255484 0.626450 C 2.323057 3.718199 7.637562 0.086110 C 2.153978 2.451933 8.151831 -0.176774 C 3.221022 1.551378 8.098301 0.111093 C 4.380419 1.977925 7.482708 -0.181284 C 4.445777 3.251196 6.956968 0.107551 C 2.281853 -0.107246 9.715667 -0.171852 C 2.303165 -1.373908 10.285377 0.109403 C 3.861816 16.024584 8.855366 0.090339 C 3.897337 -0.850262 8.228302 -0.183925 C 3.154243 0.205267 8.719629 0.114113 C 13.058849 1.990957 10.568321 0.572122 C 13.711009 1.738319 11.904655 -0.136746 C 13.963917 0.413621 12.225834 -0.086620 C 0.328212 0.056415 13.428344 -0.111038 C 0.628007 1.059224 14.342175 0.019634 C 1.342684 0.707705 15.647921 0.576496 C 0.379362 2.390070 14.042026 -0.207473 C 14.044905 2.754280 12.828045 0.137435 C 0.370837 4.588403 11.289062 -0.257569 C 13.848830 5.664409 10.501409 0.641840 C 13.944026 5.099245 13.569816 -0.274864 C 12.803099 5.032736 14.552471 0.640181 C 10.193034 7.486427 0.074559 0.580991 C 8.900079 4.127102 18.951477 -0.150265 C 8.665642 5.679155 0.682506 -0.075225 C 7.541766 4.895075 0.544857 -0.116183 C 6.626751 2.553747 18.687651 0.031987 C 5.355108 1.745301 18.582504 0.583955 C 6.841296 3.623211 17.829262 -0.210916 C 7.959490 4.445304 17.953528 0.148899 C 8.345955 6.864208 17.737497 -0.261098 C 9.448520 7.698482 17.116168 0.640161 C 7.237708 5.695945 15.923217 -0.275457 C 7.490616 4.687418 14.814385 0.626450 C 11.885243 2.402673 17.196463 0.086110 C 12.054322 1.136407 17.710732 -0.176774 C 10.987278 0.235852 17.657202 0.111093 C 9.827881 0.662399 17.041609 -0.181284 C 9.762523 1.935670 16.515869 0.107551 C 11.926447 1.208280 0.156766 -0.171852 C 11.905135 -0.058382 0.726476 0.109403 C 10.346484 14.709058 18.414267 0.090339 C 10.310963 -2.165788 17.787203 -0.183925 C 11.054057 -1.110259 18.278530 0.114113 C 13.058849 12.148565 18.108382 0.572122 C 13.711009 12.401203 16.772048 -0.136746 C 13.963917 13.725901 16.450869 -0.086620 C 0.328212 14.083107 15.248359 -0.111038 C 0.628007 13.080298 14.334528 0.019634 C 1.342684 13.431817 13.028782 0.576496 C 0.379362 11.749452 14.634677 -0.207473 C 14.044905 11.385242 15.848658 0.137435 C 0.370837 9.551119 17.387641 -0.257569 C 13.848830 8.475113 18.175294 0.641840 C 13.944026 9.040277 15.106887 -0.274864 C 12.803099 9.106786 14.124232 0.640181 C 10.193034 9.284147 9.484342 0.580991 C 8.900079 10.012420 9.725226 -0.150265 C 8.665642 11.091419 8.876395 -0.075225 C 7.541766 11.875499 9.014044 -0.116183 C 6.626751 11.585775 9.989052 0.031987 C 5.355108 12.394221 10.094199 0.583955 C 6.841296 10.516311 10.847441 -0.210916 C 7.959490 9.694218 10.723175 0.148899 C 8.345955 7.275314 10.939206 -0.261098 C 9.448520 6.441040 11.560535 0.640161 C 7.237708 8.443577 12.753486 -0.275457 C 7.490616 9.452104 13.862318 0.626450 C 11.885243 11.736849 11.480240 0.086110 C 12.054322 13.003115 10.965971 -0.176774 C 10.987278 13.903670 11.019501 0.111093 C 9.827881 13.477123 11.635094 -0.181284 C 9.762523 12.203852 12.160834 0.107551 C 11.926447 15.562294 9.402135 -0.171852 C 11.905135 16.828956 8.832425 0.109403 C 10.346484 -0.569536 10.262436 0.090339 C 10.310963 16.305310 10.889500 -0.183925 C 11.054057 15.249781 10.398173 0.114113 N 0.413462 11.321449 6.652995 -0.118082 N 6.052736 9.889837 2.047517 -0.099501 N 3.441250 12.645722 2.536932 -0.235559 N 3.113039 -1.621216 18.758387 -0.212672 N 0.413462 5.449125 2.905906 -0.118082 N 6.052736 6.880737 7.511384 -0.099500 N 3.441250 4.124852 7.021969 -0.235559 N 3.113039 15.760738 9.918316 -0.212672 N 13.794838 4.133599 12.464807 -0.118082 N 8.155564 5.565211 17.070285 -0.099500 N 10.767050 2.809326 16.580870 -0.235559 N 11.095261 17.076264 0.359415 -0.212672 N 13.794838 10.005923 16.211896 -0.118082 N 8.155564 8.574311 11.606418 -0.099500 N 10.767050 11.330196 12.095833 -0.235559 N 11.095261 -0.305690 9.199486 -0.212672 O 2.153978 12.678719 8.631496 -0.581766 O 0.731727 14.088840 9.529460 -0.520853 O 12.673804 15.923142 3.179290 -0.576564 O 12.477729 13.807602 2.754875 -0.569803 O 1.551546 9.525173 8.350656 -0.520112 O 13.942605 9.214419 9.544180 -0.573766 O 2.537602 10.794667 4.987452 -0.561047 O 1.258855 10.050161 3.392645 -0.555443 O 3.515133 7.962393 17.905733 -0.527912 O 3.431304 10.001755 0.892610 -0.572929 O 9.016587 12.012610 18.859712 -0.606475 O 9.704269 13.360737 1.349717 -0.558218 O 4.153086 8.127411 3.012966 -0.549419 O 4.536710 6.663814 1.412806 -0.540656 O 5.535554 11.222805 4.439154 -0.621733 O 7.638382 11.044300 5.052835 -0.562851 O 2.153978 4.091855 0.927405 -0.581766 O 0.731727 2.681734 0.029441 -0.520853 O 12.673804 0.847432 6.379611 -0.576564 O 12.477729 2.962972 6.804026 -0.569803 O 1.551546 7.245401 1.208245 -0.520112 O 13.942605 7.556155 0.014721 -0.573766 O 2.537602 5.975907 4.571449 -0.561047 O 1.258855 6.720413 6.166256 -0.555443 O 3.515133 6.177129 10.770970 -0.527912 O 3.431304 6.768819 8.666291 -0.572929 O 9.016587 2.126912 9.816991 -0.606475 O 9.704269 3.409837 8.209184 -0.558218 O 4.153086 8.643163 6.545935 -0.549419 O 4.536710 10.106760 8.146095 -0.540656 O 5.535554 5.547769 5.119747 -0.621733 O 7.638382 5.726274 4.506066 -0.562851 O 12.054322 2.776329 10.486306 -0.581766 O 13.476573 1.366208 9.588342 -0.520853 O 1.534496 -0.468094 15.938512 -0.576564 O 1.730571 1.647446 16.362927 -0.569803 O 12.656754 5.929875 10.767146 -0.520112 O 0.265695 6.240629 9.573622 -0.573766 O 11.670698 4.660381 14.130350 -0.561047 O 12.949445 5.404887 15.725157 -0.555443 O 10.693167 7.492655 1.212069 -0.527912 O 10.776996 5.453293 18.225192 -0.572929 O 5.191713 3.442438 0.258090 -0.606475 O 4.504031 2.094311 17.768085 -0.558218 O 10.055214 7.327637 16.104836 -0.549419 O 9.671590 8.791234 17.704996 -0.540656 O 8.672746 4.232243 14.678648 -0.621734 O 6.569918 4.410748 14.064967 -0.562851 O 12.054322 11.363193 18.190397 -0.581766 O 13.476573 15.404366 -0.029441 -0.520853 O 1.534496 14.607616 12.738191 -0.576564 O 1.730571 12.492076 12.313776 -0.569803 O 12.656754 8.209647 17.909557 -0.520112 O 0.265695 10.529945 -0.014721 -0.573766 O 11.670698 9.479141 14.546353 -0.561047 O 12.949445 8.734635 12.951546 -0.555443 O 10.693167 9.277919 8.346832 -0.527912 O 10.776996 8.686229 10.451511 -0.572929 O 5.191713 13.328136 9.300811 -0.606475 O 4.504031 12.045211 10.908618 -0.558218 O 10.055214 6.811885 12.571867 -0.549419 O 9.671590 5.348288 10.971707 -0.540656 O 8.672746 9.907279 13.998055 -0.621734 O 6.569918 9.728774 14.611736 -0.562851 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 2.912417 13.649970 10.760264 0.917161 150.083164 0.39767133E+04 0.14819676E+06 21.568128 19.561817 0.878068 1.985452 0.998430 78.026223 208.632855 0.455477 0.360849 -1.210134 -0.011995 -0.092392 0.029074 0.097598 0.012424 0.063876 0.056413 0.095728 0.190526 -0.100083 -0.022212 0.122295 24.065559 25.296744 -4.623047 -2.595745 22.662187 -1.398343 24.237747 0.000001 2 Cd 2.868230 11.145537 7.179499 1.036505 131.649411 0.34087898E+04 0.12203343E+06 19.578861 18.038978 0.839205 2.012340 0.996386 73.479105 191.551605 0.477939 0.357977 -1.214524 0.104681 0.026039 0.021148 0.109925 0.103618 -0.051617 -0.017010 -0.152343 0.182988 -0.165761 0.041950 0.123811 21.736286 22.969542 -7.922827 0.208251 21.401849 1.991384 20.837467 -0.000001 3 Cd 1.897092 6.254219 18.696446 1.044646 122.530022 0.32537649E+04 0.11535166E+06 18.908584 17.750424 0.976346 2.044810 0.998936 73.561529 192.002391 0.475780 0.363130 -1.207929 0.000545 -0.033853 0.003542 0.034042 -0.094399 -0.012822 0.107656 -0.026690 0.234147 -0.153560 -0.011121 0.164681 20.679417 25.829492 6.216409 2.140478 21.852190 -1.881512 14.356569 0.000007 4 Cd 3.838230 10.414281 3.143923 0.927116 147.591928 0.40235810E+04 0.15022988E+06 22.280447 20.665908 0.940784 2.011742 0.996598 77.397695 206.460893 0.412131 0.398041 -1.182023 -0.059610 -0.075852 0.068066 0.118067 0.071409 0.047618 -0.003657 -0.030665 0.231812 -0.119721 0.023208 0.096513 24.609611 24.315783 -2.592816 -7.015951 22.215083 -0.371409 27.297968 -0.000000 5 Cd 2.912417 0.489552 17.916439 0.917161 150.083177 0.39767138E+04 0.14819678E+06 21.568129 19.561819 0.878067 1.985452 0.998430 78.026225 208.632866 0.455477 0.360849 -1.210134 -0.011995 0.092392 -0.029074 0.097598 -0.012424 -0.063877 0.056413 0.095728 0.190526 -0.100083 -0.022212 0.122295 24.065561 25.296745 4.623047 2.595746 22.662188 -1.398343 24.237749 0.000001 6 Cd 2.868230 5.625037 2.379402 1.036505 131.649425 0.34087902E+04 0.12203345E+06 19.578863 18.038979 0.839205 2.012340 0.996386 73.479108 191.551618 0.477939 0.357977 -1.214524 0.104681 -0.026039 -0.021148 0.109925 -0.103618 0.051617 -0.017010 -0.152343 0.182988 -0.165761 0.041950 0.123811 21.736288 22.969544 7.922828 -0.208251 21.401850 1.991385 20.837469 -0.000001 7 Cd 1.897092 7.885303 9.980257 1.044646 122.530008 0.32537644E+04 0.11535164E+06 18.908582 17.750422 0.976346 2.044810 0.998936 73.561526 192.002378 0.475780 0.363130 -1.207929 0.000545 0.033853 -0.003542 0.034043 0.094399 0.012822 0.107656 -0.026690 0.234147 -0.153560 -0.011121 0.164681 20.679415 25.829490 -6.216408 -2.140477 21.852188 -1.881512 14.356567 0.000007 8 Cd 3.838230 6.356293 6.414978 0.927116 147.591924 0.40235809E+04 0.15022988E+06 22.280448 20.665908 0.940784 2.011742 0.996598 77.397697 206.460902 0.412131 0.398041 -1.182023 -0.059611 0.075852 -0.068066 0.118067 -0.071409 -0.047618 -0.003657 -0.030665 0.231812 -0.119721 0.023208 0.096513 24.609612 24.315783 2.592816 7.015952 22.215084 -0.371409 27.297969 0.000000 9 Cd 11.295883 1.805078 8.357538 0.917161 150.083166 0.39767133E+04 0.14819676E+06 21.568128 19.561817 0.878068 1.985452 0.998430 78.026222 208.632854 0.455477 0.360849 -1.210134 0.011995 0.092392 -0.029074 0.097598 0.012424 0.063877 0.056413 0.095728 0.190526 -0.100083 -0.022212 0.122295 24.065560 25.296744 -4.623047 -2.595746 22.662187 -1.398343 24.237749 0.000001 10 Cd 11.340070 4.309511 11.938303 1.036505 131.649420 0.34087903E+04 0.12203345E+06 19.578862 18.038979 0.839205 2.012340 0.996386 73.479108 191.551618 0.477939 0.357977 -1.214524 -0.104681 -0.026039 -0.021148 0.109925 0.103618 -0.051617 -0.017010 -0.152343 0.182988 -0.165761 0.041950 0.123811 21.736287 22.969543 -7.922827 0.208251 21.401851 1.991385 20.837468 -0.000001 11 Cd 12.311208 9.200829 0.421356 1.044646 122.530033 0.32537652E+04 0.11535168E+06 18.908585 17.750425 0.976346 2.044810 0.998936 73.561531 192.002401 0.475780 0.363130 -1.207929 -0.000545 0.033853 -0.003542 0.034042 -0.094399 -0.012822 0.107656 -0.026690 0.234147 -0.153560 -0.011121 0.164681 20.679419 25.829495 6.216409 2.140478 21.852192 -1.881513 14.356570 0.000008 12 Cd 10.370070 5.040767 15.973879 0.927116 147.591927 0.40235808E+04 0.15022987E+06 22.280448 20.665908 0.940784 2.011742 0.996598 77.397697 206.460902 0.412131 0.398041 -1.182023 0.059610 0.075852 -0.068066 0.118067 0.071409 0.047618 -0.003657 -0.030665 0.231812 -0.119721 0.023208 0.096513 24.609612 24.315784 -2.592815 -7.015952 22.215084 -0.371407 27.297969 0.000000 13 Cd 11.295883 14.965496 1.201363 0.917161 150.083167 0.39767134E+04 0.14819676E+06 21.568128 19.561817 0.878068 1.985452 0.998430 78.026223 208.632856 0.455477 0.360849 -1.210134 0.011995 -0.092392 0.029074 0.097598 -0.012424 -0.063877 0.056413 0.095728 0.190526 -0.100083 -0.022212 0.122295 24.065560 25.296744 4.623048 2.595745 22.662188 -1.398343 24.237748 0.000001 14 Cd 11.340070 9.830011 16.738400 1.036505 131.649417 0.34087901E+04 0.12203344E+06 19.578862 18.038979 0.839205 2.012340 0.996386 73.479108 191.551616 0.477939 0.357977 -1.214524 -0.104681 0.026039 0.021148 0.109925 -0.103618 0.051617 -0.017010 -0.152343 0.182988 -0.165761 0.041950 0.123811 21.736286 22.969542 7.922827 -0.208251 21.401850 1.991385 20.837467 -0.000001 15 Cd 12.311208 7.569745 9.137545 1.044646 122.530026 0.32537650E+04 0.11535167E+06 18.908584 17.750424 0.976346 2.044810 0.998936 73.561529 192.002393 0.475780 0.363130 -1.207929 -0.000545 -0.033853 0.003542 0.034042 0.094399 0.012822 0.107656 -0.026690 0.234147 -0.153560 -0.011121 0.164681 20.679418 25.829493 -6.216409 -2.140478 21.852191 -1.881513 14.356569 0.000008 16 Cd 10.370070 9.098755 12.702824 0.927116 147.591931 0.40235810E+04 0.15022988E+06 22.280448 20.665908 0.940784 2.011742 0.996598 77.397696 206.460897 0.412131 0.398041 -1.182023 0.059611 -0.075852 0.068066 0.118067 -0.071409 -0.047618 -0.003657 -0.030665 0.231812 -0.119721 0.023208 0.096513 24.609612 24.315784 2.592815 7.015952 22.215084 -0.371408 27.297969 0.000001 17 H 0.473136 15.720696 7.515208 0.115567 1.031293 0.73932480E+01 0.71686487E+02 1.734964 1.626252 -0.965343 2.426440 0.997255 3.548227 10.110677 0.470904 1.341441 -0.695524 0.007337 0.032812 0.024222 0.041439 -0.001641 0.007953 0.004655 -0.023713 -0.004549 -0.016083 0.002049 0.014034 1.798252 1.466378 0.134116 0.172304 2.006614 0.473987 1.921763 -0.000000 18 H 13.695380 16.308597 5.490633 0.129052 1.100197 0.77222306E+01 0.75465483E+02 1.778896 1.635349 -1.290638 2.272386 0.994791 3.612178 10.230980 0.482604 1.298701 -0.703317 -0.008907 0.037891 -0.006173 0.039410 0.001558 0.004506 0.000543 -0.017528 -0.004646 -0.010373 0.000611 0.009762 1.859413 1.375080 -0.208937 0.084614 2.556700 -0.229189 1.646458 -0.000001 19 H 13.621497 12.393502 4.435330 0.127806 1.164994 0.90133166E+01 0.91663613E+02 1.853614 1.772321 -1.395946 2.216099 0.993497 3.804335 11.035271 0.460853 1.306867 -0.701373 -0.008929 -0.021313 -0.025462 0.034384 0.002100 0.000845 0.006530 -0.012954 0.002068 -0.007161 -0.003603 0.010764 1.884537 1.492591 -0.023403 0.163980 2.146654 0.254018 2.014367 -0.000001 20 H 12.966495 10.510847 7.522855 0.147950 1.013445 0.79404979E+01 0.78273160E+02 1.716161 1.684944 -1.036175 2.400557 0.996978 3.491311 9.986463 0.463433 1.340770 -0.696557 -0.030638 -0.002982 -0.019025 0.036188 0.000084 0.009353 0.000169 0.011257 0.018480 -0.008711 -0.005171 0.013881 1.734004 2.090544 0.287530 0.006990 1.539207 0.030340 1.572263 -0.000001 21 H 13.659860 11.638746 8.421392 0.158277 0.940739 0.70740450E+01 0.68280210E+02 1.679368 1.625057 -1.124604 2.366867 0.996075 3.534601 10.264150 0.453292 1.399912 -0.683696 -0.007664 0.026871 0.018861 0.033713 -0.002804 -0.000390 0.003562 -0.003424 0.024607 -0.007526 -0.001859 0.009386 1.718850 1.421254 -0.077211 -0.169236 1.965819 0.375227 1.769477 -0.000000 22 H 13.624339 10.539139 5.070041 0.132733 1.193392 0.96667086E+01 0.98924386E+02 1.838711 1.800833 -1.021742 2.394469 0.997565 3.485308 9.775552 0.475753 1.258055 -0.716091 -0.029058 0.011847 -0.011453 0.033405 -0.006170 0.003353 0.002611 0.013154 -0.010118 -0.009576 -0.001469 0.011045 1.853532 2.026343 -0.166326 0.273473 1.772621 -0.082870 1.761631 -0.000002 23 H 0.210283 9.441791 5.920783 0.144435 1.077558 0.82938337E+01 0.83071365E+02 1.819885 1.745015 -1.233342 2.307462 0.994033 3.665768 10.746149 0.444156 1.376811 -0.688450 -0.002006 -0.028203 0.011246 0.030429 0.000990 -0.001025 0.003055 -0.007371 0.008824 -0.005557 -0.000099 0.005656 1.871721 1.455602 -0.043809 -0.074205 2.417128 -0.235861 1.742434 -0.000001 24 H 4.916072 9.975248 17.748967 0.126862 1.116025 0.83271358E+01 0.81933915E+02 1.740554 1.662282 -0.857217 2.482861 0.999115 3.289322 8.988060 0.500257 1.244357 -0.719479 -0.022441 0.010237 -0.037952 0.045264 0.001181 0.009919 -0.014843 0.000772 0.007630 -0.018014 -0.000033 0.018047 1.757759 1.934979 -0.086461 0.381759 1.486933 -0.144573 1.851366 -0.000000 25 H 6.807197 11.298291 17.991763 0.130099 1.315790 0.10062481E+02 0.10357811E+03 1.927587 1.816022 -1.065547 2.379917 0.997527 3.443804 9.555813 0.484145 1.229046 -0.723302 0.005312 0.027944 -0.028649 0.040371 -0.001405 0.009202 -0.015524 -0.006925 0.002675 -0.016596 -0.003264 0.019860 1.953401 1.736239 0.229756 -0.133536 2.211845 -0.475227 1.912119 0.000001 26 H 7.997852 11.653924 1.976781 0.136095 1.089594 0.85761955E+01 0.86725082E+02 1.824786 1.771605 -1.396881 2.225343 0.993692 3.798219 11.231579 0.441353 1.372367 -0.688184 0.024555 -0.001006 0.028305 0.037485 -0.000277 0.007705 -0.003401 0.002202 0.012224 -0.007375 -0.002937 0.010312 1.829229 1.874108 0.074616 0.244440 1.666347 -0.240129 1.947232 0.000000 27 H 6.710580 8.082784 1.418541 0.142274 0.921317 0.71043071E+01 0.68760210E+02 1.662542 1.634896 -1.199612 2.326061 0.993676 3.637281 10.634613 0.448539 1.410880 -0.681225 0.028686 -0.015734 0.006070 0.033276 0.000109 0.006117 -0.000252 -0.000453 -0.025353 -0.010958 0.004457 0.006501 1.681979 1.939587 -0.341533 -0.105308 1.632386 0.087433 1.473963 0.000000 28 H 5.649220 8.747450 0.426327 0.126843 1.047649 0.85984282E+01 0.87366471E+02 1.807640 1.793910 -1.371894 2.227795 0.992492 3.964844 11.912055 0.429504 1.403504 -0.681513 -0.006559 0.004184 -0.032387 0.033309 0.002581 0.006753 0.000990 -0.003419 0.040732 -0.011214 -0.004398 0.015612 1.821735 1.615022 -0.051384 0.011588 1.646609 -0.110202 2.203573 0.000000 29 H 7.901236 9.868415 2.873406 0.119306 1.291408 0.10745177E+02 0.11362126E+03 1.976062 1.928178 -1.093351 2.348125 0.997066 3.772000 10.978034 0.446425 1.297513 -0.706119 0.026553 0.007114 -0.010228 0.029330 0.003137 -0.004990 -0.001247 0.010398 0.008302 -0.007459 -0.001501 0.008959 1.997358 2.393163 0.121594 -0.340900 1.694103 -0.126159 1.904810 -0.000000 30 H 6.886763 8.846636 3.569294 0.148377 0.934683 0.70452056E+01 0.67907472E+02 1.675266 1.624877 -1.038747 2.409424 0.995380 3.505362 10.159973 0.452172 1.405330 -0.683287 -0.003006 -0.032094 0.014352 0.035285 0.004656 0.006129 -0.006109 -0.012148 0.006820 -0.012956 0.003094 0.009862 1.699701 1.344088 0.105545 -0.023543 2.000447 -0.395356 1.754567 0.000000 31 H 1.608380 12.433010 1.835309 0.093595 1.059862 0.78348666E+01 0.77160582E+02 1.766143 1.673192 -1.031401 2.382215 0.996512 3.723417 10.730084 0.464142 1.339957 -0.694976 -0.038475 -0.028876 -0.005646 0.048436 0.004261 0.010017 -0.003336 0.008103 -0.036306 -0.017097 0.002494 0.014603 1.800948 1.974468 0.466451 0.054786 1.926667 -0.001317 1.501710 -0.000000 32 H 1.324214 14.576161 1.020891 0.134917 0.938542 0.66189203E+01 0.62852689E+02 1.660368 1.561841 -1.135628 2.345458 0.996514 3.626207 10.454762 0.466715 1.382031 -0.685692 -0.033427 0.012385 -0.007955 0.036525 0.002609 0.002149 -0.002895 -0.001879 -0.031789 -0.011497 0.003349 0.008148 1.698374 2.031105 -0.211386 0.373388 1.524848 -0.179247 1.539169 -0.000000 33 H 5.129196 15.373574 2.139282 0.132309 1.100923 0.81961175E+01 0.79552252E+02 1.655799 1.595923 -0.878990 2.470486 0.999155 3.180607 8.363390 0.541520 1.165325 -0.738489 0.032419 0.019730 0.002751 0.038051 0.006072 0.010101 -0.005549 0.012772 -0.031480 -0.017760 0.001362 0.016397 1.647202 1.813931 0.281136 0.043515 1.828446 -0.016847 1.299229 0.000001 34 H 5.249967 13.250644 3.030172 0.098724 1.316030 0.98965885E+01 0.10205287E+03 1.956935 1.817377 -1.177198 2.314016 0.995777 3.672853 10.400501 0.474603 1.251514 -0.715766 0.044744 -0.006730 0.024863 0.051629 0.008907 0.012349 -0.001657 0.020736 -0.036909 -0.018553 -0.004774 0.023327 2.018363 2.393095 -0.495124 0.433495 1.875862 -0.277694 1.786132 0.000001 35 H 1.658109 13.599784 18.655151 0.121222 1.143176 0.83059424E+01 0.82702415E+02 1.816624 1.689932 -1.418062 2.198738 0.993116 3.792887 10.861075 0.477085 1.289379 -0.704241 -0.022618 -0.023691 -0.008180 0.033761 0.002437 0.007151 0.000214 -0.014979 -0.005802 -0.011907 0.002840 0.009067 1.879270 1.911952 0.500889 0.341308 2.102829 0.170274 1.623028 -0.000000 36 H 1.689367 -2.387489 17.689702 0.097588 1.126426 0.79970596E+01 0.79212126E+02 1.844454 1.691675 -1.182808 2.314063 0.994645 3.763031 10.897803 0.460797 1.341945 -0.694282 -0.032729 0.011137 -0.035751 0.049733 0.001542 0.013015 -0.003228 0.010646 0.004975 -0.012032 -0.004182 0.016215 1.911966 1.860109 -0.101644 0.596787 1.714576 -0.181327 2.161212 -0.000000 37 H 4.405994 1.443778 1.047656 0.106544 1.312269 0.91367195E+01 0.91879241E+02 1.915826 1.714268 -1.099322 2.352473 0.996759 3.531268 9.709842 0.504988 1.206141 -0.726138 0.031348 0.034661 0.021444 0.051419 0.005908 0.016715 0.004951 0.000613 0.014905 -0.015889 -0.005020 0.020909 2.054942 1.924223 0.697836 0.171883 2.685530 0.202502 1.555072 0.000001 38 H 4.434410 17.503163 2.106782 0.127885 1.096607 0.80455504E+01 0.77289389E+02 1.612243 1.548858 -0.900920 2.454891 0.998861 3.139926 8.062932 0.570221 1.118147 -0.750410 0.019760 -0.001473 0.030873 0.036685 0.007454 0.014845 -0.000464 -0.007711 0.011129 -0.018547 0.002689 0.015858 1.598746 1.509782 -0.069672 0.338485 1.539500 -0.113094 1.746956 0.000001 39 H 0.473136 1.049878 2.043693 0.115567 1.031293 0.73932480E+01 0.71686487E+02 1.734964 1.626252 -0.965343 2.426440 0.997255 3.548227 10.110677 0.470904 1.341441 -0.695524 0.007337 -0.032812 -0.024222 0.041439 0.001641 -0.007953 0.004655 -0.023713 -0.004549 -0.016083 0.002049 0.014034 1.798252 1.466378 -0.134116 -0.172304 2.006614 0.473987 1.921763 -0.000000 40 H 13.695380 0.461977 4.068268 0.129052 1.100198 0.77222363E+01 0.75465547E+02 1.778896 1.635349 -1.290638 2.272386 0.994791 3.612179 10.230981 0.482605 1.298700 -0.703317 -0.008907 -0.037891 0.006173 0.039410 -0.001558 -0.004506 0.000543 -0.017528 -0.004646 -0.010373 0.000611 0.009762 1.859413 1.375080 0.208937 -0.084614 2.556700 -0.229189 1.646459 -0.000001 41 H 13.621497 4.377072 5.123571 0.127806 1.164994 0.90133166E+01 0.91663613E+02 1.853614 1.772321 -1.395946 2.216099 0.993497 3.804335 11.035271 0.460853 1.306867 -0.701373 -0.008929 0.021313 0.025462 0.034384 -0.002100 -0.000845 0.006530 -0.012954 0.002068 -0.007161 -0.003603 0.010764 1.884537 1.492591 0.023403 -0.163980 2.146654 0.254018 2.014367 -0.000001 42 H 12.966495 6.259727 2.036046 0.147950 1.013445 0.79404979E+01 0.78273160E+02 1.716161 1.684944 -1.036175 2.400558 0.996978 3.491311 9.986463 0.463433 1.340770 -0.696557 -0.030638 0.002982 0.019025 0.036188 -0.000084 -0.009353 0.000169 0.011257 0.018480 -0.008711 -0.005171 0.013881 1.734004 2.090544 -0.287530 -0.006990 1.539207 0.030340 1.572263 -0.000001 43 H 13.659860 5.131828 1.137509 0.158277 0.940740 0.70740457E+01 0.68280217E+02 1.679368 1.625057 -1.124604 2.366867 0.996075 3.534601 10.264149 0.453292 1.399912 -0.683696 -0.007664 -0.026871 -0.018861 0.033713 0.002804 0.000390 0.003562 -0.003424 0.024607 -0.007526 -0.001859 0.009386 1.718849 1.421253 0.077211 0.169236 1.965819 0.375227 1.769476 -0.000000 44 H 13.624339 6.231435 4.488860 0.132733 1.193392 0.96667043E+01 0.98924338E+02 1.838711 1.800834 -1.021741 2.394469 0.997565 3.485307 9.775551 0.475753 1.258056 -0.716091 -0.029058 -0.011847 0.011453 0.033405 0.006170 -0.003353 0.002611 0.013154 -0.010118 -0.009576 -0.001469 0.011045 1.853532 2.026343 0.166326 -0.273473 1.772621 -0.082870 1.761631 -0.000002 45 H 0.210283 7.328783 3.638118 0.144435 1.077558 0.82938337E+01 0.83071365E+02 1.819885 1.745015 -1.233342 2.307462 0.994033 3.665768 10.746149 0.444156 1.376811 -0.688450 -0.002006 0.028203 -0.011246 0.030429 -0.000990 0.001025 0.003055 -0.007371 0.008824 -0.005557 -0.000099 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28.024079 74.248969 0.691540 0.360152 -1.139284 0.010106 0.054949 0.023985 0.060801 -0.056484 0.042670 0.009456 -0.053792 0.069179 -0.089350 0.029337 0.060013 10.507906 10.924033 -2.171430 4.611753 9.340702 -3.708378 11.258982 0.000000 311 O 11.670698 9.479141 14.546353 -0.561047 35.215600 0.61554206E+03 0.15338018E+05 8.547516 7.735004 0.030172 2.059337 0.995775 28.169403 75.894037 0.674373 0.364498 -1.132342 -0.007708 -0.012014 -0.023368 0.027383 -0.015956 -0.031974 0.003139 0.023023 -0.131024 -0.055314 0.004095 0.051219 9.116132 11.114580 -0.306976 0.564376 5.637772 0.590530 10.596043 -0.000000 312 O 12.949445 8.734635 12.951546 -0.555443 33.009580 0.50102284E+03 0.11780045E+05 7.998797 6.827101 1.016432 2.387096 0.997604 26.939977 68.997723 0.746741 0.348856 -1.152422 -0.037733 0.008224 0.001601 0.038652 0.034777 0.003683 -0.007830 -0.157332 0.170263 -0.114547 0.050367 0.064180 8.946190 6.167815 -0.345199 0.276419 6.727123 2.410269 13.943631 -0.000003 313 O 10.693167 9.277919 8.346832 -0.527912 28.334073 0.43652519E+03 0.99452819E+04 7.213140 6.345785 0.877224 2.327218 0.999494 26.916036 68.515736 0.777151 0.345934 -1.151449 -0.043562 0.048758 0.007338 0.065794 0.036774 -0.017781 0.012038 -0.037666 0.066316 -0.058105 0.027506 0.030599 7.732890 8.552460 -0.680288 -2.755096 5.102216 -0.009088 9.543994 -0.000001 314 O 10.776996 8.686229 10.451511 -0.572929 40.511965 0.72063554E+03 0.18714839E+05 9.498251 8.480632 -0.293806 1.943739 0.994181 29.274986 81.033479 0.630179 0.374259 -1.122700 -0.015556 0.017728 0.009934 0.025592 0.002314 0.047923 -0.034015 -0.015391 0.007966 -0.060980 0.003387 0.057593 10.440834 10.955507 -2.644168 1.479501 8.790463 -1.951295 11.576532 0.000001 315 O 5.191713 13.328136 9.300811 -0.606475 35.713227 0.53696254E+03 0.12900654E+05 8.624191 7.138393 0.500478 2.186675 0.997309 28.492769 74.804254 0.716391 0.355867 -1.141812 -0.004449 -0.032485 0.004652 0.033117 0.002616 0.049157 -0.015172 -0.115407 0.043656 -0.089014 0.030388 0.058626 10.000560 9.609429 -4.668950 1.515370 13.388426 -3.009763 7.003826 0.000002 316 O 4.504031 12.045211 10.908618 -0.558218 31.687257 0.49138286E+03 0.11570026E+05 7.930267 6.843038 0.476689 2.196970 0.998104 27.588186 72.177962 0.727918 0.357363 -1.138313 0.006947 0.008289 -0.031452 0.033259 0.014203 -0.023223 0.030231 0.071312 0.024053 -0.060206 0.014108 0.046099 8.730667 12.450803 -2.194129 -2.773958 6.567245 -0.000399 7.173954 0.000000 317 O 10.055214 6.811885 12.571867 -0.549419 34.101745 0.57520024E+03 0.14035339E+05 8.248491 7.420898 0.424918 2.200540 0.994488 27.291288 71.810918 0.699161 0.359025 -1.141216 -0.014928 0.000934 0.016705 0.022423 0.075382 -0.002046 0.009509 0.031535 0.114969 -0.096733 0.037910 0.058823 8.872724 7.647402 -0.158131 2.931567 8.278608 0.861818 10.692161 0.000000 318 O 9.671590 5.348288 10.971707 -0.540656 35.351544 0.54840095E+03 0.13214395E+05 8.487209 7.226399 0.454822 2.217517 0.994527 26.949521 70.322333 0.711836 0.357089 -1.143482 -0.023247 -0.003497 0.007935 0.024812 -0.021032 -0.027961 0.024509 -0.044446 -0.092620 -0.050370 -0.008441 0.058811 9.356316 8.366646 -2.798891 0.681541 12.712381 2.732944 6.989923 0.000000 319 O 8.672746 9.907279 13.998055 -0.621734 34.749166 0.60143350E+03 0.14896371E+05 8.392902 7.619813 0.326991 2.133056 0.995932 29.101437 78.109681 0.683095 0.362020 -1.134538 -0.034122 -0.005778 0.009327 0.035842 0.011042 -0.003605 -0.062765 0.096359 -0.196618 -0.108114 0.024890 0.083224 8.756879 12.426610 2.300861 -0.117961 6.362540 -0.217437 7.481487 0.000000 320 O 6.569918 9.728774 14.611736 -0.562851 29.565997 0.42609597E+03 0.96580981E+04 7.408140 6.247167 0.830767 2.294428 0.999663 27.461597 69.936824 0.786741 0.343471 -1.152440 0.047022 0.015269 0.001230 0.049454 -0.061351 -0.050254 -0.060612 -0.027569 0.055418 -0.116619 0.043850 0.072769 8.102924 9.188023 -1.120924 -4.249149 4.939874 0.893242 10.180874 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000012 The total net atomic charge of the unit cell is -0.000009 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 140622 The rms potential error without charges in kcal/mol is= 7.90055 The rms potential error with partial charges in kcal/mol is= 1.22548 The RRMSE value at monopole order= 0.15511 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.23415 The RRMSE value at monopole order with cloud penetration is= 0.15621 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71996 The RRMSE value at dipole order= 0.09113 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.71763 The RRMSE value at dipole order with cloud penetration= 0.09083 ****************************************************** 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.