252 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.294100 0.000000 0.000000 }, { -6.728414 13.854159 0.000000 }, { 0.000000 0.000000 16.725600 }] Cd 10.514473 2.862546 6.184291 0.924377 Cd -0.074463 3.789390 6.091296 0.925481 Cd 7.562470 4.064533 14.547091 0.924377 Cd 3.857306 3.137690 14.454096 0.925481 Cd -2.948787 10.991613 10.541309 0.924377 Cd 7.640149 10.064769 10.634304 0.925481 Cd 0.003216 9.789626 2.178509 0.924377 Cd 3.708380 10.716469 2.271504 0.925481 H 2.271742 4.673008 8.091845 0.118630 H 4.785616 3.002196 11.058967 0.082145 H 5.550674 4.408393 11.000427 0.081747 H 4.242884 1.503176 9.643981 0.139632 H 7.996741 2.362134 8.145367 0.116150 H 6.549997 5.738393 9.799529 0.139637 H 9.885564 5.763330 7.516485 0.101025 H 9.793799 7.314996 5.410732 0.138972 H 7.835469 8.922078 5.126396 0.056697 H 8.740300 8.804318 6.452736 0.081481 H 7.725966 13.056159 6.153348 0.151695 H 4.735260 13.398357 3.463872 0.100222 H 6.058851 9.801817 4.415558 0.114688 H -2.867145 10.486213 3.522411 0.118072 H -0.979712 7.029600 3.427075 0.098444 H 0.981115 1.034906 7.310760 0.098583 H -2.064944 4.204737 7.797475 0.432957 H 12.484215 2.617051 7.959713 0.414816 H 1.511101 2.254072 16.454645 0.118630 H -1.002773 3.924883 2.696167 0.082145 H 12.526269 2.518686 2.637627 0.081747 H -0.460041 5.423903 1.281181 0.139632 H 10.080202 4.564945 16.508167 0.116150 H 11.526946 1.188687 1.436729 0.139637 H 8.191379 1.163749 15.879285 0.101025 H 1.554730 13.466243 13.773532 0.138972 H 3.513060 11.859160 13.489196 0.056697 H 2.608229 11.976920 14.815536 0.081481 H 3.622563 7.725079 14.516148 0.151695 H 6.613269 7.382881 11.826672 0.100222 H 5.289678 10.979421 12.778358 0.114688 H -0.078426 10.295026 11.885211 0.118072 H -1.965859 13.751638 11.789875 0.098443 H 2.801728 5.892174 15.673560 0.098583 H 5.847787 2.722342 16.160275 0.432957 H 5.592728 4.310029 16.322513 0.414816 H 5.293944 9.181151 8.633755 0.118630 H 2.780070 10.851963 5.666633 0.082145 H 2.015012 9.445766 5.725173 0.081747 H 3.322802 12.350983 7.081619 0.139632 H -0.431055 11.492025 8.580233 0.116150 H 1.015689 8.115766 6.926071 0.139637 H -2.319878 8.090829 9.209115 0.101025 H -2.228113 6.539163 11.314868 0.138972 H -0.269783 4.932081 11.599204 0.056697 H -1.174614 5.049841 10.272864 0.081481 H -0.160280 0.798000 10.572252 0.151695 H 2.830426 0.455802 13.261728 0.100222 H 1.506835 4.052342 12.310042 0.114688 H 10.432831 3.367946 13.203189 0.118071 H 8.545398 6.824559 13.298525 0.098444 H 6.584571 12.819253 9.414840 0.098583 H -4.663470 9.649422 8.928125 0.432957 H -4.918529 11.237108 8.765887 0.414816 H 6.054585 11.600087 0.270955 0.118630 H 8.568459 9.929276 14.029433 0.082145 H -4.960583 11.335473 14.087973 0.081747 H 8.025727 8.430256 15.444419 0.139632 H -2.514516 9.289214 0.217433 0.116150 H -3.961260 12.665472 15.288871 0.139637 H -0.625693 12.690410 0.846315 0.101025 H 6.010956 0.387916 2.952068 0.138972 H 4.052626 1.994999 3.236404 0.056697 H 4.957457 1.877239 1.910064 0.081481 H 3.943123 6.129080 2.209452 0.151695 H 0.952417 6.471278 4.898928 0.100222 H 2.276008 2.874738 3.947242 0.114688 H 7.644112 3.559133 4.840389 0.118071 H 9.531545 0.102521 4.935725 0.098443 H 4.763958 7.961985 1.052040 0.098583 H 1.717899 11.131817 0.565325 0.432957 H 1.972958 9.544130 0.403087 0.414816 C 2.358384 3.732310 8.197217 -0.041652 C 3.385269 3.230790 8.996700 0.224737 C 5.185344 3.671352 10.448482 0.152255 C 3.527629 1.863384 9.133850 -0.205579 C 2.617706 1.032135 8.521693 -0.030962 C -4.008692 13.390045 8.658843 0.582066 C 8.068680 3.300061 8.284190 -0.037311 C 7.144446 3.911029 9.110434 0.231706 C 7.208678 5.279820 9.289398 -0.198456 C 8.262822 5.964215 8.704002 -0.035760 C 8.397247 7.456308 8.914745 0.582327 C 9.166380 5.283976 7.909536 0.031470 C -2.633002 5.462695 4.803592 0.600408 C -2.740144 6.931236 4.425594 -0.026626 C 10.491637 7.702912 4.895583 -0.208819 C -3.812222 9.059235 4.587832 0.236380 C 8.435085 9.418057 5.738553 0.167753 C 7.004930 11.285598 5.422440 0.228972 C 7.090182 12.664087 5.566280 -0.167049 C 6.215618 13.452388 4.825336 -0.034668 C 5.334085 12.851118 3.960622 0.035155 C 6.100940 10.745286 4.519257 -0.071593 C 12.940979 1.105562 4.974193 0.595338 C -2.816074 9.574609 3.785003 -0.042770 C -1.730303 7.544975 3.696358 0.032340 C 1.607292 1.605697 7.738935 0.030408 C 1.424459 3.194769 16.560017 -0.041652 C 0.397574 3.696290 0.633900 0.224737 C -1.402501 3.255727 2.085682 0.152255 C 0.255214 5.063695 0.771050 -0.205579 C 1.165137 5.894945 0.158893 -0.030962 C 1.063121 7.391194 0.296043 0.582066 C 10.008263 3.627019 16.646990 -0.037311 C 10.932497 3.016050 0.747634 0.231706 C 10.868265 1.647260 0.926598 -0.198456 C 9.814121 0.962864 0.341202 -0.035760 C 2.951282 13.324930 0.551945 0.582327 C 8.910563 1.643103 16.272336 0.031470 C 6.415845 1.464385 13.166392 0.600408 C 6.522987 -0.004156 12.788394 -0.026626 C 0.856892 13.078326 13.258383 -0.208819 C 0.866651 11.722004 12.950632 0.236380 C 2.913444 11.363181 14.101353 0.167753 C 4.343599 9.495641 13.785240 0.228972 C 4.258347 8.117152 13.929080 -0.167049 C 5.132911 7.328850 13.188136 -0.034668 C 6.014444 7.930121 12.323422 0.035155 C 5.247589 10.035953 12.882057 -0.071593 C 5.135964 5.821518 13.336993 0.595338 C -0.129497 11.206629 12.147803 -0.042770 C -1.215268 13.236264 12.059158 0.032340 C 2.175551 5.321382 16.101735 0.030408 C 5.207302 10.121849 8.528383 -0.041652 C 4.180417 10.623369 7.728900 0.224737 C 2.380342 10.182807 6.277118 0.152255 C 4.038057 11.990775 7.591750 -0.205579 C 4.947980 12.822024 8.203907 -0.030962 C 11.574378 0.464114 8.066757 0.582066 C -0.502994 10.554098 8.441410 -0.037311 C 0.421240 9.943130 7.615166 0.231706 C 0.357008 8.574339 7.436202 -0.198457 C -0.697136 7.889944 8.021598 -0.035760 C -0.831561 6.397851 7.810855 0.582327 C -1.600694 8.570183 8.816064 0.031470 C -4.095412 8.391464 11.922008 0.600408 C 10.305830 6.922923 12.300006 -0.026626 C -2.925951 6.151247 11.830017 -0.208819 C 11.377908 4.794924 12.137768 0.236380 C -0.869399 4.436102 10.987047 0.167753 C 0.560756 2.568561 11.303160 0.228972 C 0.475504 1.190072 11.159320 -0.167049 C 1.350068 0.401771 11.900264 -0.034668 C 2.231601 1.003041 12.764978 0.035155 C 1.464746 3.108873 12.206343 -0.071593 C -5.375293 12.748597 11.751407 0.595338 C 10.381760 4.279550 12.940597 -0.042770 C 9.295989 6.309184 13.029242 0.032340 C 5.958394 12.248462 8.986665 0.030408 C 6.141227 10.659390 0.165583 -0.041652 C 7.168112 10.157869 16.091700 0.224737 C 8.968187 10.598432 14.639918 0.152255 C 7.310472 8.790464 15.954550 -0.205579 C 6.400549 7.959214 16.566707 -0.030962 C 6.502565 6.462965 16.429557 0.582066 C -2.442577 10.227140 0.078610 -0.037311 C -3.366811 10.838109 15.977966 0.231706 C -3.302579 12.206899 15.799002 -0.198456 C -2.248435 12.891295 16.384398 -0.035760 C 4.614404 0.529229 16.173655 0.582327 C -1.344877 12.211056 0.453264 0.031470 C 1.149841 12.389774 3.559208 0.600408 C 7.771113 0.004156 3.937206 -0.026626 C 6.708794 0.775833 3.467217 -0.208819 C 6.699035 2.132155 3.774968 0.236380 C 4.652242 2.490978 2.624247 0.167753 C 3.222087 4.358518 2.940360 0.228972 C 3.307339 5.737007 2.796520 -0.167049 C 2.432775 6.525309 3.537464 -0.034668 C 1.551242 5.924038 4.402178 0.035155 C 2.318097 3.818206 3.843543 -0.071593 C 2.429722 8.032641 3.388607 0.595338 C 7.695183 2.647530 4.577797 -0.042770 C 8.780954 0.617895 4.666442 0.032340 C 5.390135 8.532777 0.623865 0.030408 N 9.056234 3.956748 7.673705 -0.210070 N 5.283134 11.519733 3.790021 -0.191169 N 1.494283 2.927384 7.573352 -0.202412 N -1.782600 8.841724 3.361846 -0.198506 N 9.020709 2.970332 16.036505 -0.210070 N 6.065395 9.261505 12.152821 -0.191169 N 2.288560 3.999696 15.936152 -0.202412 N -1.162971 11.939514 11.724646 -0.198506 N -1.490548 9.897411 9.051895 -0.210070 N 2.282552 2.334426 12.935579 -0.191169 N 6.071403 10.926775 9.152248 -0.202412 N 9.348286 5.012435 13.363754 -0.198506 N -1.455023 10.883827 0.689095 -0.210070 N 1.500291 4.592654 4.572779 -0.191169 N 5.277126 9.854463 0.789448 -0.202412 N 8.728657 1.914645 5.000954 -0.198506 O 7.483781 8.021558 9.558680 -0.576752 O 4.188644 4.178414 9.600494 -0.231819 O -3.032853 12.949482 9.324522 -0.582048 O 6.232086 3.070082 9.712556 -0.223114 O 9.436358 7.998006 8.444755 -0.571440 O 11.853545 1.684666 4.718292 -0.579454 O 10.593569 4.902987 5.184936 -0.559717 O -4.747761 9.958369 5.027715 -0.231361 O 7.783637 10.518078 6.278790 -0.199057 O -1.496303 4.952862 4.698221 -0.580614 O -4.905601 12.705649 8.121951 -0.550579 O -0.272389 1.652801 5.317068 -0.555824 O 12.371440 3.426134 7.449582 -0.821581 O 3.864748 12.759680 1.195880 -0.576752 O -0.405801 2.748665 1.237694 -0.231819 O 0.087282 7.831756 0.961722 -0.582048 O 11.844857 3.856998 1.349756 -0.223114 O 1.912171 12.783233 0.081955 -0.571440 O 6.223398 5.242414 13.081092 -0.579454 O 7.483374 2.024093 13.547736 -0.559717 O 1.802190 10.822869 13.390515 -0.231361 O 3.564892 10.263161 14.641590 -0.199057 O 5.279146 1.974218 13.061021 -0.580614 O 1.960030 8.075589 16.484751 -0.550579 O 4.055232 5.274278 13.679868 -0.555824 O 5.705503 3.500946 15.812382 -0.821581 O 0.081905 5.832601 7.166920 -0.576752 O 3.377042 9.675745 7.125106 -0.231819 O 10.598539 0.904677 7.401078 -0.582048 O 1.333600 10.784077 7.013044 -0.223114 O -1.870672 5.856153 8.280845 -0.571440 O -4.287859 12.169493 12.007308 -0.579454 O -3.027883 8.951172 11.540664 -0.559717 O 12.313447 3.895790 11.697885 -0.231361 O -0.217951 3.336081 10.446810 -0.199057 O 9.061989 8.901297 12.027379 -0.580614 O 12.471287 1.148510 8.603649 -0.550579 O 7.838075 12.201358 11.408532 -0.555824 O -4.805754 10.428025 9.276018 -0.821581 O 3.700938 1.094479 15.529720 -0.576752 O 7.971487 11.105494 15.487906 -0.231819 O 7.478404 6.022403 15.763878 -0.582048 O -4.279171 9.997161 15.375844 -0.223114 O 5.653515 1.070926 16.643645 -0.571440 O 1.342288 8.611745 3.644508 -0.579454 O 0.082312 11.830066 3.177864 -0.559717 O 5.763496 3.031290 3.335085 -0.231361 O 4.000794 3.590998 2.084010 -0.199057 O 2.286540 11.879941 3.664579 -0.580614 O 5.605656 5.778570 0.240849 -0.550579 O 3.510454 8.579881 3.045732 -0.555824 O 1.860183 10.353213 0.913218 -0.821581 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 10.514473 2.862546 6.184291 0.924377 168.535182 0.44322178E+04 0.16876784E+06 23.290474 20.886096 0.957979 2.017708 0.996819 77.119556 204.681587 0.435826 0.369084 -1.210051 0.094325 -0.021825 -0.030585 0.101533 -0.006277 0.012386 -0.046333 -0.126004 -0.022257 -0.062283 -0.027516 0.089799 25.673811 26.608186 -0.337166 0.077186 27.137800 2.860885 23.275447 0.000003 2 Cd -0.074463 3.789390 6.091296 0.925481 165.488929 0.42028236E+04 0.15813175E+06 23.540810 20.792698 0.988197 2.029222 0.996637 76.901949 203.773887 0.422004 0.385755 -1.195165 -0.102165 0.019985 -0.009760 0.104558 0.003653 -0.012775 0.033555 -0.159207 -0.116991 -0.068276 -0.038551 0.106827 26.482101 26.058772 -0.031345 1.080188 26.241171 -4.008968 27.146359 0.000004 3 Cd 7.562470 4.064533 14.547091 0.924377 168.535180 0.44322178E+04 0.16876784E+06 23.290474 20.886096 0.957979 2.017708 0.996819 77.119556 204.681588 0.435826 0.369084 -1.210051 -0.094325 0.021825 -0.030585 0.101533 -0.006277 -0.012386 0.046333 -0.126004 -0.022257 -0.062283 -0.027516 0.089799 25.673811 26.608184 -0.337164 -0.077183 27.137803 -2.860884 23.275448 0.000003 4 Cd 3.857306 3.137690 14.454096 0.925481 165.488940 0.42028234E+04 0.15813174E+06 23.540811 20.792698 0.988197 2.029222 0.996637 76.901952 203.773902 0.422004 0.385755 -1.195165 0.102165 -0.019985 -0.009760 0.104558 0.003653 0.012775 -0.033555 -0.159207 -0.116991 -0.068276 -0.038551 0.106827 26.482104 26.058770 -0.031343 -1.080188 26.241181 4.008966 27.146360 0.000004 5 Cd -2.948787 10.991613 10.541309 0.924377 168.535182 0.44322177E+04 0.16876784E+06 23.290474 20.886096 0.957979 2.017708 0.996819 77.119556 204.681588 0.435826 0.369084 -1.210051 -0.094325 0.021825 0.030585 0.101533 -0.006277 0.012386 -0.046333 -0.126004 -0.022257 -0.062283 -0.027516 0.089799 25.673812 26.608186 -0.337165 0.077187 27.137801 2.860885 23.275448 0.000003 6 Cd 7.640149 10.064769 10.634304 0.925481 165.488925 0.42028234E+04 0.15813174E+06 23.540811 20.792698 0.988197 2.029222 0.996637 76.901951 203.773899 0.422004 0.385755 -1.195165 0.102165 -0.019985 0.009760 0.104558 0.003653 -0.012775 0.033555 -0.159207 -0.116991 -0.068276 -0.038551 0.106827 26.482102 26.058772 -0.031344 1.080189 26.241174 -4.008969 27.146360 0.000004 7 Cd 0.003216 9.789626 2.178509 0.924377 168.535179 0.44322178E+04 0.16876784E+06 23.290474 20.886096 0.957979 2.017708 0.996819 77.119556 204.681588 0.435826 0.369084 -1.210051 0.094325 -0.021825 0.030585 0.101533 -0.006277 -0.012386 0.046333 -0.126004 -0.022257 -0.062283 -0.027516 0.089799 25.673812 26.608185 -0.337165 -0.077183 27.137803 -2.860884 23.275447 0.000003 8 Cd 3.708380 10.716469 2.271504 0.925481 165.488940 0.42028235E+04 0.15813174E+06 23.540810 20.792697 0.988197 2.029222 0.996637 76.901948 203.773885 0.422004 0.385755 -1.195165 -0.102165 0.019985 0.009760 0.104558 0.003653 0.012775 -0.033555 -0.159207 -0.116991 -0.068276 -0.038551 0.106827 26.482103 26.058770 -0.031344 -1.080187 26.241179 4.008964 27.146359 0.000004 9 H 2.271742 4.673008 8.091845 0.118630 1.234968 0.92596353E+01 0.93914874E+02 1.876144 1.759968 -1.169262 2.330359 0.995922 3.559073 9.996902 0.481414 1.254431 -0.715310 -0.002395 0.045612 -0.004163 0.045864 0.005476 0.003264 0.000579 -0.023448 -0.017041 -0.011678 -0.004179 0.015856 1.908375 1.633514 -0.200651 0.124198 2.516670 -0.234007 1.574941 0.000000 10 H 4.785616 3.002196 11.058967 0.082145 1.098412 0.81557829E+01 0.81839511E+02 1.867667 1.743565 -1.370256 2.209543 0.991625 4.124084 12.342028 0.436683 1.397790 -0.681721 -0.022133 -0.028376 0.033498 0.049165 0.000269 -0.006497 -0.002281 0.004110 -0.021716 -0.010283 0.001719 0.008564 1.950037 1.768471 0.394459 -0.213655 1.961011 -0.459796 2.120629 0.000000 11 H 5.550674 4.408393 11.000427 0.081747 1.127967 0.82688646E+01 0.82910619E+02 1.876534 1.737094 -1.254693 2.272512 0.993477 3.998541 11.798381 0.446385 1.368460 -0.688236 0.020337 0.032276 0.030553 0.048876 -0.004744 0.001868 0.002955 -0.000689 -0.031408 -0.011463 0.001431 0.010032 1.966985 1.738533 0.460313 0.205664 2.080888 0.502990 2.081533 0.000001 12 H 4.242884 1.503176 9.643981 0.139632 1.092235 0.82925853E+01 0.83292035E+02 1.836203 1.746883 -1.447568 2.205476 0.992580 3.824952 11.333211 0.441900 1.379967 -0.686104 0.027837 -0.018970 0.017267 0.037854 -0.006679 0.010574 -0.001705 0.010414 0.007856 -0.011009 -0.004529 0.015538 1.878610 2.093847 -0.068558 0.471561 1.776990 -0.126659 1.764994 0.000000 13 H 7.996741 2.362134 8.145367 0.116150 1.267728 0.95779044E+01 0.97537247E+02 1.880748 1.768339 -1.208582 2.313937 0.994638 3.515470 9.753351 0.491263 1.224311 -0.722841 -0.001920 -0.046019 -0.003473 0.046190 0.006701 -0.003709 0.003228 -0.023005 -0.029612 -0.013694 -0.004721 0.018415 1.905091 1.591158 0.016560 -0.107039 2.524009 0.245337 1.600105 0.000001 14 H 6.549997 5.738393 9.799529 0.139637 1.084983 0.81306010E+01 0.80914727E+02 1.804260 1.712062 -1.344657 2.257639 0.993314 3.673472 10.683207 0.455254 1.351909 -0.692607 -0.025255 0.021047 0.018482 0.037715 -0.007749 -0.008567 0.003176 0.014726 -0.006140 -0.009722 -0.006540 0.016262 1.842802 1.941477 -0.087400 -0.450238 1.811855 0.202189 1.775075 0.000001 15 H 9.885564 5.763330 7.516485 0.101025 1.125255 0.81830581E+01 0.82387024E+02 1.898393 1.751321 -1.553536 2.127615 0.992085 4.178907 12.629415 0.432829 1.405552 -0.679082 0.035750 0.022555 -0.016584 0.045407 0.004182 -0.010538 -0.005445 0.003109 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-0.576752 38.095655 0.58644421E+03 0.14390562E+05 8.963065 7.522028 0.292761 2.147458 0.995036 27.832134 73.631636 0.689891 0.361805 -1.138113 0.028079 0.000673 0.007454 0.029059 -0.046255 -0.002952 -0.018854 0.032539 0.104539 -0.069281 0.025740 0.043541 9.930845 9.368252 -3.086065 3.148158 11.164346 -2.987608 9.259937 0.000000 241 O 7.971487 11.105494 15.487906 -0.231819 25.048968 0.32288911E+03 0.68271296E+04 6.831894 5.498265 0.487355 2.270711 0.999566 22.834634 56.129833 0.825073 0.351099 -1.146356 0.034345 -0.163741 -0.031774 0.170295 0.029144 -0.143077 -0.021375 0.113415 0.000998 -0.117446 -0.062305 0.179751 7.858792 10.865048 2.386448 -4.155859 5.892669 -1.299043 6.818659 -0.000000 242 O 7.478404 6.022403 15.763878 -0.582048 35.942648 0.56097763E+03 0.13624082E+05 8.602196 7.341845 0.350272 2.159485 0.995714 27.972462 73.804860 0.699920 0.360326 -1.138411 -0.022132 0.001022 0.019096 0.029250 -0.034693 -0.003066 0.034214 0.059753 0.107936 -0.072220 0.017801 0.054419 9.408244 9.886058 -3.018050 -3.319737 9.983784 2.655872 8.354891 0.000000 243 O -4.279171 9.997161 15.375844 -0.223114 26.871203 0.33940788E+03 0.72589585E+04 7.200929 5.662366 0.504708 2.287391 0.999441 22.659121 55.828804 0.808441 0.354246 -1.144986 -0.024180 0.165120 -0.024654 0.168693 0.015267 0.130793 0.003858 0.139318 -0.051121 -0.109280 -0.061413 0.170693 8.486778 12.387984 2.585048 4.544084 6.039935 1.333537 7.032415 -0.000000 244 O 5.653515 1.070926 16.643645 -0.571440 34.042082 0.54676455E+03 0.13106816E+05 8.190283 7.161916 0.762936 2.317784 0.995154 26.795904 68.736517 0.726307 0.351795 -1.152867 -0.010092 0.001550 -0.017709 0.020442 0.040696 -0.016166 0.037874 0.057788 0.052162 -0.076570 0.034248 0.042322 8.847059 9.649334 2.607200 1.984221 9.620934 0.809287 7.270910 0.000000 245 O 1.342288 8.611745 3.644508 -0.579454 37.182000 0.62934319E+03 0.15723897E+05 8.818373 7.818132 0.202937 2.115329 0.994084 28.162100 75.267001 0.673106 0.364208 -1.135821 0.012605 0.000464 0.005656 0.013824 -0.059068 0.017387 0.018709 0.093008 0.136087 -0.101919 0.043429 0.058490 9.417350 11.333197 -2.903471 -0.660762 9.347255 0.254171 7.571598 0.000000 246 O 0.082312 11.830066 3.177864 -0.559717 35.537176 0.54074501E+03 0.13020032E+05 8.565211 7.210021 0.351803 2.167916 0.995657 27.608083 72.664674 0.705626 0.360505 -1.137624 0.027961 -0.000870 0.001086 0.027995 0.054778 0.019234 -0.003787 0.012905 0.095639 -0.073438 0.024722 0.048716 9.425294 10.479464 3.619175 2.664358 10.453182 2.230588 7.343236 -0.000000 247 O 5.763496 3.031290 3.335085 -0.231361 26.955585 0.32795019E+03 0.69493816E+04 7.165365 5.537862 0.484161 2.270922 0.999483 22.752442 55.680524 0.824252 0.350677 -1.148643 -0.014256 -0.151132 -0.048672 0.159415 -0.013880 0.128859 -0.006340 0.142686 -0.146655 -0.124354 -0.047921 0.172275 8.574384 12.831855 -3.704292 4.262475 6.666198 -1.521867 6.225097 -0.000000 248 O 4.000794 3.590998 2.084010 -0.199057 31.383263 0.38430934E+03 0.84942150E+04 8.096008 6.125185 0.168201 2.189629 0.996167 22.727116 57.268828 0.756964 0.366091 -1.133520 0.008458 -0.040208 0.143124 0.148905 -0.140226 -0.030483 0.010732 -0.098547 -0.144097 -0.129043 -0.046730 0.175773 9.826687 10.739435 -6.449494 -1.019059 11.475485 0.673006 7.265141 -0.000000 249 O 2.286540 11.879941 3.664579 -0.580614 40.395121 0.66461996E+03 0.16836426E+05 9.348983 8.054242 0.102463 2.081018 0.993774 28.367078 76.388040 0.660575 0.366022 -1.134196 -0.022868 0.002182 0.001868 0.023047 -0.039124 -0.024239 -0.032597 0.088565 0.134694 -0.092708 0.031948 0.060760 10.157329 13.042317 -3.601230 0.397927 9.513516 0.313485 7.916155 0.000001 250 O 5.605656 5.778570 0.240849 -0.550579 32.307382 0.48666364E+03 0.11373895E+05 7.981152 6.782384 0.702893 2.298817 0.996459 26.586146 68.167688 0.739365 0.354460 -1.146393 0.021724 0.006674 -0.004258 0.023121 0.049488 0.014922 -0.017346 0.046970 0.057352 -0.070087 0.024359 0.045728 8.714419 8.487745 2.875307 -2.682962 10.484956 -1.150089 7.170557 0.000001 251 O 3.510454 8.579881 3.045732 -0.555824 35.487820 0.53026282E+03 0.12692560E+05 8.543656 7.120694 0.501737 2.222740 0.995557 27.304019 71.418082 0.713614 0.358579 -1.140294 -0.025154 0.003941 -0.007123 0.026438 0.053950 -0.010110 -0.005900 0.038609 0.105537 -0.074898 0.025569 0.049329 9.544342 10.996743 4.196733 -2.595375 10.509846 -1.616386 7.126439 -0.000000 252 O 1.860183 10.353213 0.913218 -0.821581 35.411119 0.67421206E+03 0.17295214E+05 8.670196 8.023255 -0.464861 1.880405 0.994117 30.597220 85.378584 0.666869 0.358044 -1.130275 0.003937 -0.005669 0.025269 0.026194 -0.017336 0.009892 -0.007437 -0.017491 0.049654 -0.028187 0.002272 0.025915 9.194258 7.455912 0.415057 -0.252302 12.304715 0.421057 7.822145 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000164 The total net atomic charge of the unit cell is 0.000011 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= 52370 The rms potential error without charges in kcal/mol is= 3.68239 The rms potential error with partial charges in kcal/mol is= 1.12141 The RRMSE value at monopole order= 0.30453 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.11472 The RRMSE value at monopole order with cloud penetration is= 0.30272 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45465 The RRMSE value at dipole order= 0.12346 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.45501 The RRMSE value at dipole order with cloud penetration= 0.12356 ****************************************************** 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.