140 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.886800 0.000000 0.000000 }, { 4.943385 12.731360 0.000000 }, { 4.943378 1.425474 16.778020 }] Cd 16.418381 12.826132 15.743823 0.878710 Cd 11.474994 8.409119 9.423207 0.879011 Cd 3.355182 1.330702 1.034197 0.878710 Cd 8.298569 5.747715 7.354813 0.879011 H 15.573658 11.260111 12.982832 0.097550 H 15.959247 9.381290 11.742936 0.138903 H 8.889195 8.344714 14.422386 0.136704 H 8.476911 10.285678 15.509602 0.090258 H 10.537329 5.096380 13.771399 0.149718 H 10.297079 3.696536 15.576714 0.103128 H 6.510433 4.468508 15.836773 0.096626 H 6.584585 5.876571 14.053270 0.132101 H 14.777780 5.635588 11.096982 0.157665 H 15.002208 6.870291 12.038229 0.135017 H 6.228665 6.869699 9.378913 0.118280 H 10.630261 9.975140 12.184198 0.096753 H 11.015842 11.853961 13.424094 0.139564 H 13.832594 12.890537 10.744644 0.136717 H 13.420318 10.949573 9.657428 0.090505 H 10.537334 3.407511 11.395631 0.151623 H 10.297085 4.807355 9.590316 0.102898 H 6.510442 4.035383 9.330257 0.096907 H 6.584592 2.627320 11.113760 0.133250 H 4.890980 2.868303 14.070048 0.157973 H 5.115412 1.633600 13.128801 0.135371 H 6.228663 1.634192 15.788117 0.118523 H 4.199905 2.896723 3.795188 0.097550 H 3.814316 4.775544 5.035084 0.138903 H 10.884368 5.812120 2.355634 0.136704 H 11.296652 3.871156 1.268418 0.090258 H 9.236234 9.060454 3.006621 0.149718 H 9.476484 10.460298 1.201306 0.103128 H 13.263130 9.688326 0.941247 0.096626 H 13.188978 8.280263 2.724750 0.132101 H 4.995783 8.521246 5.681038 0.157665 H 4.771355 7.286543 4.739791 0.135017 H 13.544898 7.287135 7.399107 0.118280 H 9.143302 4.181694 4.593822 0.096753 H 8.757721 2.302873 3.353926 0.139564 H 5.940969 1.266297 6.033376 0.136717 H 6.353245 3.207261 7.120592 0.090505 H 9.236229 10.749323 5.382389 0.151623 H 9.476478 9.349479 7.187704 0.102898 H 13.263121 10.121451 7.447763 0.096907 H 13.188971 11.529514 5.664260 0.133250 H 14.882583 11.288531 2.707972 0.157973 H 14.658151 12.523234 3.649219 0.135371 H 13.544900 12.522642 0.989903 0.118523 C 16.225199 10.664754 13.273092 0.105883 C 16.445677 9.531459 12.521436 -0.230994 C 7.526795 8.606020 12.942565 0.205709 C 8.235677 8.922227 14.101926 -0.230210 C 7.965765 10.083188 14.759624 0.088016 C 8.590617 5.708302 13.721065 0.224195 C 9.709803 5.004134 14.184138 -0.204313 C 9.548648 4.160046 15.278065 0.102736 C 7.331038 4.616772 15.424034 0.068108 C 7.362676 5.466817 14.355274 -0.239077 C 8.581721 7.719415 9.984600 0.560476 C 7.429908 7.323619 10.870479 -0.047708 C 6.275131 6.926648 10.378883 -0.045421 C 14.910262 6.595542 11.112083 -0.349596 C 13.695174 7.275290 10.511430 0.646700 C 11.281801 10.570497 11.893938 0.107416 C 11.502274 11.703792 12.645594 -0.232846 C 12.470191 12.629231 12.224465 0.197443 C 13.179076 12.313024 11.065104 -0.230080 C 12.909169 11.152063 10.407406 0.087524 C 8.590623 2.795589 11.445965 0.226462 C 9.709809 3.499757 10.982892 -0.206846 C 9.548654 4.343845 9.888965 0.101901 C 7.331046 3.887119 9.742996 0.067833 C 7.362683 3.037074 10.811756 -0.241683 C 13.525108 13.515836 15.182430 0.561324 C 7.429911 1.180272 14.296551 -0.056114 C 6.275132 1.577243 14.788147 -0.046566 C 5.023464 1.908349 14.054947 -0.350270 C 13.695176 1.228601 14.655600 0.647111 C 3.548364 3.492080 3.504928 0.105882 C 3.327886 4.625375 4.256584 -0.230993 C 12.246768 5.550814 3.835455 0.205709 C 11.537886 5.234607 2.676094 -0.230210 C 11.807798 4.073646 2.018396 0.088015 C 11.182946 8.448532 3.056955 0.224195 C 10.063760 9.152700 2.593882 -0.204314 C 10.224915 9.996788 1.499955 0.102736 C 12.442525 9.540062 1.353986 0.068108 C 12.410887 8.690017 2.422746 -0.239077 C 11.191842 6.437419 6.793420 0.560476 C 12.343655 6.833215 5.907541 -0.047708 C 13.498432 7.230186 6.399137 -0.045421 C 4.863301 7.561292 5.665937 -0.349596 C 6.078389 6.881544 6.266590 0.646700 C 8.491762 3.586337 4.884082 0.107415 C 8.271289 2.453042 4.132426 -0.232846 C 7.303372 1.527603 4.553555 0.197443 C 6.594487 1.843810 5.712916 -0.230080 C 6.864394 3.004771 6.370614 0.087524 C 11.182940 11.361245 5.332055 0.226462 C 10.063754 10.657077 5.795128 -0.206846 C 10.224909 9.812989 6.889055 0.101901 C 12.442517 10.269715 7.035024 0.067832 C 12.410880 11.119760 5.966264 -0.241683 C 6.248455 0.640998 1.595590 0.561324 C 7.400267 0.245202 2.481469 -0.056114 C 13.498431 12.579591 1.989873 -0.046566 C 14.750099 12.248485 2.723073 -0.350270 C 1.135002 0.196873 2.122420 0.647111 N 16.889590 10.958585 14.393863 -0.245171 N 7.686963 7.394695 12.276477 0.061770 N 8.767591 6.584674 12.677472 -0.198895 N 8.415620 3.970342 15.922341 -0.248713 N 11.946195 10.276666 10.773167 -0.245439 N 7.686970 1.109196 12.890553 0.088529 N 8.767597 1.919217 12.489558 -0.208552 N 8.415628 4.533549 9.244689 -0.247892 N 2.883973 3.198249 2.384157 -0.245170 N 12.086600 6.762139 4.501543 0.061770 N 11.005972 7.572160 4.100548 -0.198895 N 11.357943 10.186492 0.855679 -0.248714 N 7.827368 3.880168 6.004853 -0.245439 N 7.143208 0.316278 3.887467 0.088529 N 11.005966 12.237617 4.288462 -0.208552 N 11.357935 9.623285 7.533331 -0.247892 O 9.620823 8.099028 10.583575 -0.533488 O 8.447262 7.674551 8.731282 -0.568415 O 12.558192 6.983038 10.952691 -0.568084 O 13.859295 8.107538 9.571860 -0.587820 O 14.564212 13.136223 14.583455 -0.533588 O 13.390646 13.560700 16.435748 -0.569134 O 12.558194 1.520853 14.214339 -0.568292 O 18.802682 13.127713 15.595170 -0.587679 O 10.152740 6.057806 6.194445 -0.533488 O 11.326301 6.482283 8.046738 -0.568415 O 7.215371 7.173796 5.825329 -0.568084 O 5.914268 6.049296 7.206160 -0.587820 O 5.209351 1.020611 2.194565 -0.533588 O 6.382917 0.596134 0.342272 -0.569134 O 7.215369 12.635981 2.563681 -0.568292 O 0.970881 1.029121 1.182850 -0.587679 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 16.418381 12.826132 15.743823 0.878710 181.787217 0.47061567E+04 0.18197995E+06 24.129962 21.128938 0.943433 2.003282 0.997245 78.711928 210.803616 0.445275 0.355730 -1.220753 -0.027830 0.141145 -0.040135 0.149356 -0.004983 0.026951 -0.013554 0.076822 -0.150491 -0.059453 -0.010852 0.070305 27.782938 27.229143 -2.011449 -1.959626 25.761111 2.796219 30.358561 0.006097 2 Cd 11.474994 8.409119 9.423207 0.879011 181.750229 0.47048538E+04 0.18191283E+06 24.124578 21.123729 0.944558 2.003611 0.997244 78.699162 210.744019 0.445413 0.355653 -1.220846 -0.027548 -0.141285 0.040464 0.149525 0.005250 -0.026481 -0.013233 0.079247 -0.150754 -0.059206 -0.012096 0.071302 27.777012 27.223252 2.010178 1.958621 25.757367 2.791143 30.350418 0.006175 3 Cd 3.355182 1.330702 1.034197 0.878710 181.787227 0.47061571E+04 0.18197997E+06 24.129963 21.128940 0.943433 2.003282 0.997245 78.711930 210.803627 0.445275 0.355730 -1.220753 0.027830 -0.141145 0.040135 0.149356 -0.004983 0.026951 -0.013554 0.076822 -0.150491 -0.059453 -0.010852 0.070305 27.782940 27.229147 -2.011449 -1.959626 25.761112 2.796219 30.358562 0.006097 4 Cd 8.298569 5.747715 7.354813 0.879011 181.750228 0.47048539E+04 0.18191283E+06 24.124578 21.123728 0.944558 2.003611 0.997244 78.699162 210.744017 0.445413 0.355653 -1.220846 0.027548 0.141285 -0.040464 0.149525 0.005250 -0.026481 -0.013233 0.079247 -0.150754 -0.059206 -0.012096 0.071302 27.777011 27.223252 2.010179 1.958621 25.757366 2.791143 30.350416 0.006175 5 H 15.573658 11.260111 12.982832 0.097550 1.141192 0.79817109E+01 0.78420863E+02 1.809298 1.652647 -1.074800 2.368858 0.996655 3.593762 10.110027 0.485820 1.283203 -0.707478 -0.029279 0.030776 -0.014549 0.044901 -0.005219 0.009862 0.001655 -0.007795 0.002157 -0.013502 0.004284 0.009218 1.889232 2.090450 -0.684841 0.254638 2.066062 -0.097236 1.511185 0.000077 6 H 15.959247 9.381290 11.742936 0.138903 1.050775 0.77464719E+01 0.75701130E+02 1.727414 1.643815 -1.145745 2.350526 0.996569 3.482411 9.837608 0.479154 1.308076 -0.702615 -0.021534 -0.002545 -0.029441 0.036565 -0.004196 0.010057 -0.001029 0.000912 -0.001472 -0.010443 -0.000974 0.011418 1.756508 1.674222 0.029600 0.428225 1.595506 0.278598 1.999796 0.000258 7 H 8.889195 8.344714 14.422386 0.136704 1.081085 0.81044827E+01 0.79160967E+02 1.693918 1.631464 -0.981486 2.423693 0.998673 3.280993 8.916426 0.509166 1.231576 -0.721736 0.028160 -0.018418 0.015763 0.037157 -0.007517 0.015080 0.001143 0.009024 0.009396 -0.016054 -0.002910 0.018964 1.700782 1.681491 -0.348768 0.157752 1.937630 -0.079734 1.483226 0.003265 8 H 8.476911 10.285678 15.509602 0.090258 1.224674 0.88056987E+01 0.87447041E+02 1.802785 1.666283 -1.040616 2.377790 0.996800 3.470854 9.381966 0.521626 1.182402 -0.732178 0.031465 0.007975 0.033911 0.046943 -0.011377 0.017017 0.005241 0.008350 -0.002333 -0.022501 0.002052 0.020450 1.864669 1.614179 0.145798 0.359490 1.637768 0.394078 2.342059 -0.000413 9 H 10.537329 5.096380 13.771399 0.149718 1.045903 0.76814533E+01 0.74382934E+02 1.696270 1.621562 -0.836981 2.510501 0.999561 3.192571 8.773888 0.492744 1.283675 -0.710911 0.034528 0.000656 -0.019339 0.039580 -0.005614 -0.004613 -0.008805 0.019806 -0.012128 -0.016812 0.003049 0.013762 1.709888 2.072709 0.042742 -0.302312 1.451990 -0.104364 1.604965 0.000784 10 H 10.297079 3.696536 15.576714 0.103128 1.151597 0.80661828E+01 0.79593249E+02 1.839529 1.675900 -1.002422 2.405563 0.997538 3.567825 10.114067 0.475377 1.305749 -0.703222 0.040912 -0.024534 0.008168 0.048399 -0.002122 -0.004921 -0.001602 0.022918 -0.018573 -0.010002 -0.005784 0.015786 1.948897 2.216438 -0.572064 0.418440 1.884593 -0.386344 1.745659 -0.000668 11 H 6.510433 4.468508 15.836773 0.096626 1.166560 0.85209242E+01 0.84288763E+02 1.782407 1.670776 -0.824088 2.488727 0.998975 3.413107 9.338340 0.504014 1.228516 -0.722091 -0.046153 -0.008834 0.017120 0.050012 -0.004299 -0.003913 -0.010039 0.029922 -0.024192 -0.020493 0.000643 0.019850 1.825462 2.025078 0.212026 -0.431158 1.565818 -0.119621 1.885489 0.000129 12 H 6.584585 5.876571 14.053270 0.132101 1.048555 0.77880149E+01 0.75339127E+02 1.654775 1.594329 -1.033683 2.393748 0.998395 3.307927 8.955271 0.517311 1.223941 -0.722638 -0.032550 0.011942 -0.008470 0.035691 -0.005511 -0.004912 -0.004812 0.028970 -0.016724 -0.015910 -0.003043 0.018952 1.669454 1.780319 -0.290949 0.257123 1.646210 -0.281653 1.581834 0.001030 13 H 14.777780 5.635588 11.096982 0.157665 0.969047 0.72520512E+01 0.68957486E+02 1.590490 1.552354 -0.671877 2.575477 0.999958 3.131384 8.421679 0.516932 1.246097 -0.718960 -0.004447 -0.023931 -0.006434 0.025176 0.005208 -0.000718 0.003111 -0.014382 -0.009001 -0.007970 -0.002953 0.010923 1.600107 1.434872 0.048955 0.011182 2.044803 0.006532 1.320645 -0.000050 14 H 15.002208 6.870291 12.038229 0.135017 1.217426 0.98006255E+01 0.10085884E+03 1.869784 1.816099 -1.036294 2.382619 0.997339 3.586298 10.158747 0.471617 1.261992 -0.713982 0.002310 0.010942 0.020001 0.022915 0.000304 -0.005204 0.004428 -0.001361 0.029626 -0.008060 -0.004436 0.012495 1.888307 1.724850 0.047288 0.223684 1.633030 0.204703 2.307041 0.001050 15 H 6.228665 6.869699 9.378913 0.118280 1.221092 0.94806070E+01 0.98862360E+02 1.991378 1.871631 -1.681067 2.064926 0.990718 4.321422 13.218844 0.423912 1.385592 -0.682659 -0.008641 -0.002010 -0.042946 0.043853 0.009251 -0.000060 -0.002466 0.001468 0.022953 -0.013257 0.004554 0.008703 2.075513 1.857921 -0.013517 0.159193 1.569101 0.190699 2.799516 0.000797 16 H 10.630261 9.975140 12.184198 0.096753 1.147415 0.80324615E+01 0.79041915E+02 1.815329 1.657421 -1.080643 2.365666 0.996616 3.603653 10.144569 0.485343 1.282473 -0.707603 -0.029551 -0.030430 0.014790 0.044922 0.005195 -0.009806 0.001755 -0.008260 0.001655 -0.013591 0.004566 0.009025 1.895922 2.098359 0.689033 -0.256091 2.073897 -0.097930 1.515509 0.000083 17 H 11.015842 11.853961 13.424094 0.139564 1.049498 0.77371304E+01 0.75598953E+02 1.727093 1.643693 -1.143364 2.351779 0.996676 3.481935 9.840621 0.478716 1.309461 -0.702319 -0.021480 0.002277 0.029312 0.036411 0.003865 -0.010018 -0.000789 0.000941 -0.001037 -0.010342 -0.000829 0.011171 1.756102 1.673861 -0.029430 -0.427711 1.595488 0.278389 1.998957 0.000256 18 H 13.832594 12.890537 10.744644 0.136717 1.084793 0.81399692E+01 0.79606119E+02 1.698790 1.635811 -1.028404 2.402197 0.998412 3.286849 8.942146 0.508051 1.232750 -0.721459 0.028274 0.018548 -0.015698 0.037281 0.007622 -0.015000 0.000956 0.009009 0.008976 -0.015954 -0.002982 0.018936 1.705753 1.686457 0.350640 -0.158615 1.943753 -0.080203 1.487049 0.003267 19 H 13.420318 10.949573 9.657428 0.090505 1.218838 0.87545871E+01 0.86797824E+02 1.795765 1.660478 -1.027077 2.384055 0.997025 3.462569 9.346593 0.523084 1.181032 -0.732518 0.031440 -0.007966 -0.034012 0.046997 0.011382 -0.016984 0.005180 0.008230 -0.002629 -0.022451 0.002043 0.020407 1.857074 1.608314 -0.144887 -0.357054 1.631723 0.391373 2.331186 -0.000410 20 H 10.537334 3.407511 11.395631 0.151623 1.041876 0.76476223E+01 0.74001458E+02 1.694877 1.620339 -0.840803 2.509971 0.999551 3.186331 8.764303 0.491672 1.287409 -0.710128 0.033756 -0.000623 0.018912 0.038698 0.005626 0.004494 -0.008808 0.019671 -0.012015 -0.016746 0.003094 0.013652 1.708471 2.070646 -0.042613 0.301745 1.451037 -0.104224 1.603731 0.000770 21 H 10.297085 4.807355 9.590316 0.102898 1.149678 0.80495981E+01 0.79363875E+02 1.834868 1.672203 -0.990125 2.410312 0.997695 3.564582 10.090362 0.476895 1.302672 -0.703857 0.041181 0.024541 -0.008527 0.048691 0.002128 0.005005 -0.001565 0.022708 -0.019098 -0.009930 -0.005869 0.015799 1.943609 2.209725 0.569325 -0.416446 1.879663 -0.384614 1.741438 -0.000671 22 H 6.510442 4.035383 9.330257 0.096907 1.161492 0.84749182E+01 0.83706272E+02 1.776018 1.665346 -0.819313 2.491206 0.999017 3.405346 9.304934 0.505334 1.227170 -0.722410 -0.046145 0.008750 -0.016958 0.049935 0.004212 0.003983 -0.009986 0.029785 -0.023978 -0.020390 0.000644 0.019746 1.818695 2.016861 -0.210763 0.428362 1.560830 -0.118889 1.878394 0.000122 23 H 6.584592 2.627320 11.113760 0.133250 1.050459 0.78096483E+01 0.75633579E+02 1.659871 1.598977 -1.058599 2.383280 0.998281 3.312172 8.984525 0.515156 1.227678 -0.721775 -0.032202 -0.011334 0.008057 0.035076 0.005702 0.004689 -0.004226 0.029249 -0.017806 -0.015490 -0.003774 0.019264 1.674683 1.786066 0.292366 -0.258364 1.651332 -0.283062 1.586651 0.001028 24 H 4.890980 2.868303 14.070048 0.157973 0.970220 0.72631620E+01 0.69092201E+02 1.591976 1.553690 -0.667997 2.577103 0.999969 3.133054 8.428991 0.516617 1.246333 -0.718899 -0.004453 0.023583 0.006330 0.024820 -0.005110 0.000667 0.003178 -0.014680 -0.009109 -0.007985 -0.003053 0.011038 1.601635 1.436103 -0.049155 -0.011205 2.047115 0.006736 1.321686 -0.000051 25 H 5.115412 1.633600 13.128801 0.135371 1.223053 0.98585183E+01 0.10160846E+03 1.875399 1.821245 -1.043021 2.379052 0.997351 3.595799 10.194802 0.471012 1.261700 -0.713993 0.002071 -0.011008 -0.019565 0.022544 -0.000237 0.005613 0.004409 -0.002192 0.031138 -0.008621 -0.004479 0.013101 1.894091 1.729922 -0.047472 -0.224761 1.637433 0.205667 2.314918 0.001062 26 H 6.228663 1.634192 15.788117 0.118523 1.215738 0.94333273E+01 0.98275558E+02 1.988492 1.869325 -1.671986 2.069387 0.990728 4.315095 13.205964 0.423243 1.389108 -0.682024 -0.008723 0.002043 0.043045 0.043967 -0.009172 0.000191 -0.002526 0.001722 0.022441 -0.013100 0.004422 0.008678 2.072299 1.855699 0.013505 -0.158548 1.567414 0.190066 2.793785 0.000796 27 H 4.199905 2.896723 3.795188 0.097550 1.141192 0.79817114E+01 0.78420867E+02 1.809298 1.652647 -1.074800 2.368858 0.996655 3.593762 10.110026 0.485820 1.283202 -0.707478 0.029279 -0.030776 0.014549 0.044901 -0.005219 0.009862 0.001655 -0.007795 0.002157 -0.013502 0.004284 0.009218 1.889232 2.090449 -0.684841 0.254638 2.066062 -0.097236 1.511185 0.000077 28 H 3.814316 4.775544 5.035084 0.138903 1.050775 0.77464736E+01 0.75701148E+02 1.727414 1.643815 -1.145745 2.350526 0.996569 3.482411 9.837607 0.479154 1.308076 -0.702615 0.021534 0.002545 0.029441 0.036565 -0.004196 0.010057 -0.001029 0.000912 -0.001472 -0.010443 -0.000974 0.011418 1.756508 1.674222 0.029600 0.428225 1.595506 0.278598 1.999796 0.000258 29 H 10.884368 5.812120 2.355634 0.136704 1.081085 0.81044842E+01 0.79160987E+02 1.693918 1.631465 -0.981486 2.423693 0.998673 3.280993 8.916427 0.509165 1.231576 -0.721736 -0.028160 0.018418 -0.015763 0.037157 -0.007517 0.015080 0.001143 0.009024 0.009396 -0.016054 -0.002910 0.018964 1.700783 1.681491 -0.348768 0.157752 1.937630 -0.079734 1.483226 0.003265 30 H 11.296652 3.871156 1.268418 0.090258 1.224675 0.88057016E+01 0.87447077E+02 1.802785 1.666284 -1.040617 2.377789 0.996800 3.470855 9.381969 0.521626 1.182402 -0.732178 -0.031465 -0.007975 -0.033911 0.046943 -0.011377 0.017017 0.005241 0.008350 -0.002333 -0.022501 0.002052 0.020450 1.864669 1.614180 0.145798 0.359490 1.637769 0.394078 2.342060 -0.000413 31 H 9.236234 9.060454 3.006621 0.149718 1.045902 0.76814494E+01 0.74382888E+02 1.696270 1.621562 -0.836981 2.510501 0.999561 3.192570 8.773885 0.492744 1.283675 -0.710911 -0.034528 -0.000656 0.019339 0.039580 -0.005614 -0.004613 -0.008805 0.019806 -0.012128 -0.016812 0.003050 0.013762 1.709888 2.072709 0.042742 -0.302312 1.451989 -0.104364 1.604964 0.000784 32 H 9.476484 10.460298 1.201306 0.103128 1.151596 0.80661794E+01 0.79593204E+02 1.839529 1.675900 -1.002421 2.405563 0.997538 3.567824 10.114062 0.475377 1.305748 -0.703222 -0.040912 0.024534 -0.008168 0.048399 -0.002122 -0.004921 -0.001602 0.022918 -0.018573 -0.010002 -0.005784 0.015786 1.948896 2.216437 -0.572064 0.418440 1.884593 -0.386344 1.745658 -0.000668 33 H 13.263130 9.688326 0.941247 0.096626 1.166560 0.85209242E+01 0.84288763E+02 1.782407 1.670776 -0.824088 2.488727 0.998975 3.413107 9.338340 0.504014 1.228516 -0.722091 0.046153 0.008834 -0.017120 0.050012 -0.004299 -0.003913 -0.010039 0.029922 -0.024192 -0.020493 0.000643 0.019850 1.825462 2.025078 0.212026 -0.431158 1.565818 -0.119621 1.885489 0.000129 34 H 13.188978 8.280263 2.724750 0.132101 1.048556 0.77880161E+01 0.75339145E+02 1.654776 1.594329 -1.033683 2.393748 0.998395 3.307927 8.955273 0.517311 1.223941 -0.722638 0.032550 -0.011942 0.008470 0.035691 -0.005511 -0.004912 -0.004812 0.028970 -0.016724 -0.015910 -0.003043 0.018952 1.669455 1.780320 -0.290949 0.257123 1.646210 -0.281653 1.581835 0.001030 35 H 4.995783 8.521246 5.681038 0.157665 0.969047 0.72520552E+01 0.68957527E+02 1.590489 1.552354 -0.671877 2.575477 0.999958 3.131385 8.421679 0.516933 1.246096 -0.718961 0.004447 0.023931 0.006434 0.025176 0.005208 -0.000718 0.003111 -0.014382 -0.009001 -0.007970 -0.002953 0.010923 1.600106 1.434872 0.048955 0.011182 2.044803 0.006532 1.320644 -0.000050 36 H 4.771355 7.286543 4.739791 0.135017 1.217427 0.98006285E+01 0.10085889E+03 1.869785 1.816100 -1.036294 2.382618 0.997339 3.586298 10.158749 0.471617 1.261993 -0.713982 -0.002310 -0.010942 -0.020001 0.022915 0.000304 -0.005204 0.004428 -0.001361 0.029626 -0.008060 -0.004436 0.012495 1.888307 1.724850 0.047288 0.223684 1.633030 0.204704 2.307042 0.001050 37 H 13.544898 7.287135 7.399107 0.118280 1.221093 0.94806131E+01 0.98862432E+02 1.991378 1.871631 -1.681067 2.064926 0.990718 4.321423 13.218845 0.423912 1.385591 -0.682659 0.008641 0.002010 0.042946 0.043853 0.009251 -0.000060 -0.002466 0.001468 0.022953 -0.013257 0.004554 0.008703 2.075513 1.857921 -0.013517 0.159193 1.569101 0.190699 2.799516 0.000797 38 H 9.143302 4.181694 4.593822 0.096753 1.147414 0.80324577E+01 0.79041867E+02 1.815329 1.657420 -1.080642 2.365667 0.996616 3.603652 10.144565 0.485344 1.282473 -0.707603 0.029551 0.030430 -0.014790 0.044922 0.005195 -0.009806 0.001754 -0.008260 0.001655 -0.013591 0.004566 0.009025 1.895921 2.098358 0.689033 -0.256091 2.073897 -0.097930 1.515509 0.000083 39 H 8.757721 2.302873 3.353926 0.139564 1.049498 0.77371300E+01 0.75598950E+02 1.727093 1.643693 -1.143364 2.351779 0.996676 3.481935 9.840622 0.478716 1.309461 -0.702319 0.021480 -0.002277 -0.029312 0.036411 0.003865 -0.010018 -0.000789 0.000941 -0.001037 -0.010342 -0.000829 0.011171 1.756102 1.673861 -0.029430 -0.427711 1.595488 0.278389 1.998957 0.000256 40 H 5.940969 1.266297 6.033376 0.136717 1.084793 0.81399706E+01 0.79606138E+02 1.698790 1.635812 -1.028404 2.402197 0.998412 3.286849 8.942147 0.508051 1.232750 -0.721459 -0.028274 -0.018548 0.015698 0.037281 0.007622 -0.015000 0.000956 0.009009 0.008976 -0.015954 -0.002982 0.018936 1.705753 1.686457 0.350640 -0.158615 1.943754 -0.080203 1.487049 0.003267 41 H 6.353245 3.207261 7.120592 0.090505 1.218838 0.87545870E+01 0.86797824E+02 1.795765 1.660478 -1.027077 2.384055 0.997025 3.462569 9.346593 0.523084 1.181032 -0.732518 -0.031440 0.007966 0.034012 0.046997 0.011382 -0.016984 0.005180 0.008230 -0.002629 -0.022451 0.002043 0.020407 1.857074 1.608314 -0.144887 -0.357054 1.631723 0.391373 2.331186 -0.000410 42 H 9.236229 10.749323 5.382389 0.151623 1.041877 0.76476261E+01 0.74001501E+02 1.694877 1.620339 -0.840803 2.509971 0.999551 3.186332 8.764305 0.491673 1.287408 -0.710129 -0.033756 0.000623 -0.018912 0.038698 0.005626 0.004495 -0.008808 0.019671 -0.012015 -0.016746 0.003094 0.013652 1.708471 2.070646 -0.042613 0.301745 1.451037 -0.104224 1.603731 0.000770 43 H 9.476478 9.349479 7.187704 0.102898 1.149678 0.80495972E+01 0.79363868E+02 1.834868 1.672203 -0.990125 2.410312 0.997695 3.564582 10.090364 0.476894 1.302672 -0.703857 -0.041181 -0.024541 0.008527 0.048691 0.002128 0.005005 -0.001565 0.022708 -0.019098 -0.009930 -0.005869 0.015799 1.943609 2.209726 0.569326 -0.416446 1.879663 -0.384614 1.741438 -0.000671 44 H 13.263121 10.121451 7.447763 0.096907 1.161492 0.84749182E+01 0.83706266E+02 1.776017 1.665346 -0.819313 2.491206 0.999017 3.405346 9.304932 0.505335 1.227170 -0.722410 0.046145 -0.008750 0.016958 0.049935 0.004212 0.003983 -0.009986 0.029785 -0.023978 -0.020390 0.000644 0.019746 1.818695 2.016860 -0.210763 0.428361 1.560830 -0.118889 1.878394 0.000122 45 H 13.188971 11.529514 5.664260 0.133250 1.050459 0.78096443E+01 0.75633532E+02 1.659870 1.598977 -1.058599 2.383280 0.998281 3.312171 8.984522 0.515156 1.227678 -0.721775 0.032202 0.011334 -0.008057 0.035076 0.005702 0.004689 -0.004226 0.029249 -0.017806 -0.015490 -0.003774 0.019264 1.674683 1.786065 0.292366 -0.258364 1.651332 -0.283062 1.586650 0.001028 46 H 14.882583 11.288531 2.707972 0.157973 0.970220 0.72631620E+01 0.69092197E+02 1.591976 1.553689 -0.667997 2.577103 0.999969 3.133054 8.428989 0.516617 1.246333 -0.718899 0.004453 -0.023583 -0.006330 0.024820 -0.005110 0.000667 0.003178 -0.014680 -0.009109 -0.007985 -0.003053 0.011038 1.601634 1.436102 -0.049155 -0.011205 2.047115 0.006736 1.321686 -0.000051 47 H 14.658151 12.523234 3.649219 0.135371 1.223053 0.98585199E+01 0.10160847E+03 1.875399 1.821244 -1.043021 2.379052 0.997351 3.595799 10.194800 0.471012 1.261700 -0.713993 -0.002071 0.011008 0.019565 0.022544 -0.000237 0.005613 0.004409 -0.002192 0.031138 -0.008621 -0.004479 0.013101 1.894091 1.729922 -0.047472 -0.224761 1.637432 0.205667 2.314918 0.001062 48 H 13.544900 12.522642 0.989903 0.118523 1.215738 0.94333263E+01 0.98275547E+02 1.988492 1.869325 -1.671986 2.069387 0.990728 4.315095 13.205965 0.423243 1.389108 -0.682024 0.008723 -0.002043 -0.043045 0.043967 -0.009172 0.000191 -0.002526 0.001722 0.022441 -0.013100 0.004422 0.008678 2.072299 1.855699 0.013505 -0.158548 1.567414 0.190066 2.793785 0.000796 49 C 16.225199 10.664754 13.273092 0.105883 26.843420 0.31981895E+03 0.69826715E+04 7.851732 6.002780 0.177482 2.074531 0.999750 25.748887 71.981921 0.663983 0.422505 -1.057423 0.034888 -0.004498 0.032644 0.047991 0.009218 -0.008596 -0.029116 0.020652 -0.035442 -0.037469 0.005890 0.031579 8.945092 7.328828 -2.595439 1.525168 10.824201 3.335591 8.682246 -0.003860 50 C 16.445677 9.531459 12.521436 -0.230994 35.132194 0.46399624E+03 0.11092550E+05 9.298459 7.185110 0.137771 2.011533 0.999448 30.335237 88.071562 0.614052 0.417238 -1.063198 0.002417 0.012382 0.000006 0.012616 0.010746 0.014602 0.000474 0.034201 0.029909 -0.025601 -0.001494 0.027095 10.649549 8.246230 -3.489343 1.168366 14.075268 4.288580 9.627150 0.042159 51 C 7.526795 8.606020 12.942565 0.205709 33.232898 0.38638702E+03 0.88301932E+04 9.248885 6.752117 -0.165626 1.966669 0.999653 25.819549 73.458903 0.605717 0.442475 -1.046970 0.018420 -0.009933 -0.015805 0.026225 -0.017149 -0.005557 0.011908 -0.004448 0.034770 -0.023532 -0.000770 0.024302 11.219487 7.377845 -2.828926 1.260375 15.702278 5.165938 10.578339 0.002824 52 C 8.235677 8.922227 14.101926 -0.230210 34.311546 0.45194404E+03 0.10731964E+05 9.133533 7.082395 0.162190 2.018759 0.999644 30.174931 87.269243 0.619733 0.416205 -1.064016 0.005018 0.008249 -0.002472 0.009967 -0.010649 0.015584 -0.014185 0.033260 -0.024840 -0.024859 -0.008112 0.032971 10.412187 6.811637 -1.673570 1.235442 13.908256 4.956703 10.516667 0.035125 53 C 7.965765 10.083188 14.759624 0.088016 26.873497 0.33132685E+03 0.72935041E+04 7.832363 6.102645 0.177118 2.063939 0.999821 26.191747 73.368432 0.660109 0.421513 -1.058718 -0.025006 0.020971 -0.035014 0.047865 0.018877 0.008183 -0.024677 0.052841 0.026690 -0.048662 0.020631 0.028031 8.830531 6.498405 -1.913540 0.962037 11.055388 3.769658 8.937799 -0.009762 54 C 8.590617 5.708302 13.721065 0.224195 32.415479 0.37982627E+03 0.86613616E+04 9.087086 6.685526 -0.206792 1.948268 0.999719 25.995097 74.386795 0.608678 0.441283 -1.045476 0.000473 -0.008529 -0.014670 0.016975 0.007394 0.004809 0.004369 0.002188 -0.009825 -0.006134 -0.005759 0.011894 11.089972 8.437292 -2.001689 0.544662 13.019889 -7.130358 11.812734 -0.002269 55 C 9.709803 5.004134 14.184138 -0.204313 34.367194 0.45999645E+03 0.10993329E+05 9.277386 7.224730 -0.024717 1.968199 0.998680 30.094446 87.883938 0.602298 0.425520 -1.056044 0.003804 -0.012847 -0.009949 0.016689 -0.004008 -0.017137 0.002099 0.021519 -0.032406 -0.019126 -0.006027 0.025153 10.715502 9.669436 -2.231388 0.656286 10.972026 -5.772578 11.505042 0.091469 56 C 9.548648 4.160046 15.278065 0.102736 25.974728 0.33136479E+03 0.73344470E+04 7.828785 6.210997 -0.004315 2.017242 0.999204 26.298402 75.197444 0.633866 0.436564 -1.043763 -0.047369 -0.005683 -0.005533 0.048029 -0.009769 0.011658 0.034254 0.007632 -0.055665 -0.046690 0.016829 0.029861 8.858051 8.650790 -1.348573 -0.045415 8.306967 -4.267807 9.616397 -0.010511 57 C 7.331038 4.616772 15.424034 0.068108 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0.995286 27.901905 74.943011 0.672352 0.369562 -1.127638 -0.005965 0.021698 0.023765 0.032728 -0.005438 0.029572 0.018285 0.038675 -0.177423 -0.071169 0.014684 0.056485 10.881257 15.826144 4.774092 -0.016078 8.193820 0.665483 8.623806 0.010166 134 O 11.326301 6.482283 8.046738 -0.568415 36.858097 0.57301825E+03 0.14025822E+05 8.857535 7.483471 0.220301 2.115342 0.995261 28.235966 75.409222 0.682774 0.366496 -1.130741 0.000693 -0.012997 -0.008097 0.015328 -0.036235 0.015526 0.015035 -0.094175 0.170914 -0.090503 0.028265 0.062238 9.970485 7.379741 1.105789 -0.556763 6.914214 1.138459 15.617500 0.015835 135 O 7.215371 7.173796 5.825329 -0.568084 31.115269 0.46664645E+03 0.10801133E+05 7.705170 6.563612 0.664345 2.256888 0.998780 27.273698 69.782703 0.764356 0.346202 -1.152210 0.015028 -0.011407 0.033201 0.038187 0.011140 -0.008579 0.054716 0.107032 -0.116081 -0.092364 0.018253 0.074111 8.572547 13.956891 0.869872 -1.106583 5.774894 -0.802372 5.985855 0.003384 136 O 5.914268 6.049296 7.206160 -0.587820 31.303254 0.52703806E+03 0.12572722E+05 7.780096 7.047660 0.717166 2.283111 0.996041 27.580029 71.581420 0.726507 0.353410 -1.146573 0.007130 0.028262 0.004003 0.029421 -0.011379 0.001065 -0.011055 -0.101131 0.132427 -0.073901 0.023721 0.050181 8.275418 8.052249 -1.400891 1.394214 7.488191 -2.072938 9.285813 0.003101 137 O 5.209351 1.020611 2.194565 -0.533588 39.502215 0.58804060E+03 0.14496062E+05 9.361714 7.611111 0.098824 2.084147 0.995386 27.909110 74.955141 0.672579 0.369420 -1.127788 -0.006614 -0.021993 -0.025213 0.034105 0.005562 -0.031493 0.018510 0.036747 -0.176591 -0.071965 0.015549 0.056415 10.883427 15.829753 -4.774893 0.014930 8.194393 0.665487 8.626134 0.010036 138 O 6.382917 0.596134 0.342272 -0.569134 36.966570 0.57513852E+03 0.14092367E+05 8.879522 7.501171 0.214294 2.112949 0.995188 28.269338 75.566376 0.681362 0.366874 -1.130318 0.001131 0.013039 0.008182 0.015435 0.036562 -0.015375 0.015024 -0.094082 0.169606 -0.090424 0.028583 0.061841 9.996390 7.400432 -1.110044 0.561546 6.930886 1.141514 15.657851 0.015594 139 O 7.215369 12.635981 2.563681 -0.568292 31.126399 0.46684494E+03 0.10807051E+05 7.707896 6.565713 0.661608 2.256036 0.998778 27.274525 69.792792 0.764098 0.346276 -1.152129 0.015637 0.011505 -0.033522 0.038737 -0.010887 0.008724 0.054374 0.106737 -0.115096 -0.091854 0.018081 0.073773 8.576178 13.964625 -0.870254 1.105904 5.776241 -0.802438 5.987666 0.003240 140 O 0.970881 1.029121 1.182850 -0.587679 31.274847 0.52642921E+03 0.12554052E+05 7.774165 7.042547 0.723301 2.285085 0.996054 27.567467 71.527388 0.726961 0.353306 -1.146705 0.007722 -0.028295 -0.004162 0.029624 0.011286 -0.001352 -0.011253 -0.100417 0.131518 -0.073381 0.023290 0.050091 8.268925 8.046253 1.399690 -1.393451 7.482561 -2.071564 9.277961 0.003030 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.960639 The total net atomic charge of the unit cell is 0.000006 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= 69478 The rms potential error without charges in kcal/mol is= 3.58470 The rms potential error with partial charges in kcal/mol is= 0.95324 The RRMSE value at monopole order= 0.26592 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.96860 The RRMSE value at monopole order with cloud penetration is= 0.27021 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.32111 The RRMSE value at dipole order= 0.08958 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31740 The RRMSE value at dipole order with cloud penetration= 0.08854 ****************************************************** 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.