60 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.682300 0.000000 0.000000 }, { -2.945158 10.268280 0.000000 }, { -2.945158 -3.908640 9.495268 }] Cd -2.332078 3.496704 9.352174 1.058109 Cd 7.676472 -0.224335 6.793389 1.058108 Cd 4.004144 9.134462 2.378470 1.058108 Cd 7.124062 2.862936 0.143094 1.058109 Cd -2.884488 6.583975 2.701879 1.058109 Cd 0.787840 -2.774822 7.116798 1.058109 H 5.232480 4.741146 5.981069 0.177094 H 5.392389 6.318607 6.758732 0.154515 H 2.139047 6.056978 6.660931 0.177095 H 2.209015 6.243404 8.415656 0.154515 H 3.114773 3.118676 8.136495 0.177096 H 4.587007 3.613733 8.976826 0.154516 H -0.440496 1.618494 3.514199 0.177095 H -0.600405 0.041033 2.736536 0.154515 H 2.652937 0.302662 2.834337 0.177095 H 2.582969 0.116236 1.079612 0.154515 H 1.677211 3.240964 1.358773 0.177096 H 0.204977 2.745907 0.518442 0.154516 C -3.857832 4.789781 7.431946 0.681742 C 5.911181 5.341328 6.358981 -0.459053 C 6.627044 5.857566 5.119849 0.676296 C 5.917144 -2.316219 7.258183 0.681742 C 2.068237 6.742735 7.359782 -0.459053 C 0.580541 7.060760 7.365479 0.676296 C 5.667762 7.781358 0.620991 0.681743 C 3.504572 3.156814 9.036647 -0.459054 C 3.803435 1.694854 9.332899 0.676296 C 8.649816 1.569859 2.063322 0.681742 C -1.119197 1.018312 3.136287 -0.459053 C -1.835060 0.502074 4.375419 0.676296 C -1.125160 8.675859 2.237085 0.681743 C 2.723747 -0.383095 2.135486 -0.459053 C 4.211443 -0.701120 2.129789 0.676296 C -0.875778 -1.421718 8.874277 0.681742 C 1.287412 3.202826 0.458621 -0.459054 C 0.988549 4.664786 0.162369 0.676296 O -2.960239 5.516009 7.935195 -0.611460 O -4.034222 3.627097 7.819353 -0.537883 O -2.563968 1.088501 8.620754 -0.588797 O 1.370917 5.528084 1.003650 -0.550564 O 5.851275 -1.401328 8.121303 -0.611460 O 6.735558 -2.264983 6.330495 -0.537883 O 7.971420 -0.380978 4.288063 -0.588797 O -1.508564 0.993506 5.493962 -0.550564 O 6.118373 7.842078 1.795555 -0.611461 O 4.598773 8.326162 0.315243 -0.537883 O 1.753210 8.795687 1.279962 -0.588797 O 4.935860 -0.153682 3.010000 -0.550564 O 7.752223 0.843631 1.560073 -0.611461 O 8.826206 2.732543 1.675915 -0.537883 O 7.355952 5.271139 0.874514 -0.588797 O 3.421067 0.831556 8.491618 -0.550564 O -1.059291 7.760968 1.373965 -0.611460 O -1.943574 8.624623 3.164773 -0.537883 O -3.179436 6.740618 5.207205 -0.588797 O 6.300548 5.366134 4.001306 -0.550564 O -1.326389 -1.482438 7.699713 -0.611460 O 0.193211 -1.966522 9.180025 -0.537883 O 3.038774 -2.436047 8.215306 -0.588797 O -0.143876 6.513322 6.485268 -0.550564 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 -2.332078 3.496704 9.352174 1.058109 126.241220 0.33288613E+04 0.11847983E+06 19.134460 17.874781 0.897936 2.028827 0.997884 73.030693 189.895004 0.478124 0.359929 -1.212744 0.017298 0.001520 0.013793 0.022176 0.051472 -0.068063 -0.012717 0.160543 -0.073425 -0.084483 -0.052540 0.137023 20.351713 16.773805 -2.656306 1.702380 26.183187 0.896512 18.098149 0.000000 2 Cd 7.676472 -0.224335 6.793389 1.058108 126.241241 0.33288623E+04 0.11847987E+06 19.134463 17.874784 0.897936 2.028827 0.997884 73.030695 189.895018 0.478124 0.359929 -1.212744 0.006935 0.019985 0.006656 0.022176 -0.100288 0.000078 0.022585 -0.009469 -0.212028 -0.084484 -0.052539 0.137023 20.351716 17.126427 2.686489 -1.625005 18.285882 -2.347320 25.642840 0.000000 3 Cd 4.004144 9.134462 2.378470 1.058108 126.241239 0.33288627E+04 0.11847989E+06 19.134463 17.874786 0.897935 2.028826 0.997884 73.030699 189.895034 0.478124 0.359929 -1.212744 -0.003308 0.006266 0.021014 0.022176 0.005630 0.003508 -0.095442 -0.126302 0.119774 -0.084484 -0.052539 0.137023 20.351716 26.875902 0.271066 0.372402 16.479867 2.047720 17.699380 0.000001 4 Cd 7.124062 2.862936 0.143094 1.058109 126.241243 0.33288620E+04 0.11847986E+06 19.134462 17.874783 0.897936 2.028827 0.997884 73.030700 189.895029 0.478124 0.359929 -1.212744 -0.017298 -0.001520 -0.013793 0.022176 0.051472 -0.068063 -0.012717 0.160543 -0.073425 -0.084483 -0.052540 0.137023 20.351716 16.773807 -2.656306 1.702382 26.183191 0.896511 18.098151 0.000000 5 Cd -2.884488 6.583975 2.701879 1.058109 126.241260 0.33288629E+04 0.11847990E+06 19.134464 17.874785 0.897936 2.028827 0.997884 73.030704 189.895044 0.478124 0.359929 -1.212744 -0.006935 -0.019985 -0.006656 0.022176 -0.100288 0.000077 0.022585 -0.009469 -0.212028 -0.084484 -0.052539 0.137023 20.351718 17.126428 2.686490 -1.625004 18.285884 -2.347320 25.642841 0.000001 6 Cd 0.787840 -2.774822 7.116798 1.058109 126.241234 0.33288626E+04 0.11847989E+06 19.134462 17.874785 0.897936 2.028827 0.997884 73.030700 189.895033 0.478124 0.359929 -1.212744 0.003308 -0.006266 -0.021014 0.022176 0.005630 0.003508 -0.095441 -0.126302 0.119774 -0.084484 -0.052539 0.137023 20.351715 26.875899 0.271067 0.372402 16.479866 2.047719 17.699380 0.000000 7 H 5.232480 4.741146 5.981069 0.177094 1.099377 0.85915105E+01 0.85268266E+02 1.739661 1.699124 -1.049411 2.411008 0.998498 3.211503 8.837042 0.489752 1.260119 -0.716630 -0.016309 -0.016384 -0.020973 0.031214 0.003986 0.007264 0.001057 0.002966 -0.010648 -0.008370 -0.001190 0.009559 1.742978 1.828572 0.303101 0.099028 1.743453 0.096350 1.656910 0.000001 8 H 5.392389 6.318607 6.758732 0.154515 1.418713 0.12077070E+02 0.13129343E+03 2.058236 1.994975 -1.223378 2.234139 0.998558 4.213573 12.373502 0.455911 1.235790 -0.715848 -0.012334 0.032502 0.006790 0.035420 -0.006685 -0.006404 0.007034 -0.014701 0.005335 -0.012001 -0.003141 0.015142 2.098491 2.084572 -0.514902 -0.233180 2.394865 0.279867 1.816036 0.000003 9 H 2.139047 6.056978 6.660931 0.177095 1.099372 0.85914586E+01 0.85267629E+02 1.739656 1.699119 -1.049410 2.411009 0.998498 3.211498 8.837024 0.489753 1.260119 -0.716630 -0.008151 -0.019305 -0.023135 0.031214 0.002556 -0.002357 0.006035 -0.011444 0.001436 -0.008370 -0.001190 0.009559 1.742973 1.631483 -0.080331 -0.051174 1.798699 0.316119 1.798736 0.000001 10 H 2.209015 6.243404 8.415656 0.154515 1.418710 0.12077046E+02 0.13129311E+03 2.058234 1.994974 -1.223378 2.234139 0.998558 4.213570 12.373493 0.455911 1.235791 -0.715848 -0.002457 -0.013536 0.032640 0.035420 -0.001342 0.005594 -0.007363 0.008452 0.032204 -0.012001 -0.003141 0.015142 2.098489 1.742298 -0.117799 0.150957 2.045152 -0.544377 2.508016 0.000002 11 H 3.114773 3.118676 8.136495 0.177096 1.099373 0.85914660E+01 0.85267716E+02 1.739656 1.699119 -1.049414 2.411007 0.998498 3.211498 8.837023 0.489753 1.260119 -0.716630 -0.011253 -0.011708 -0.026658 0.031214 -0.001900 0.002023 0.002106 0.005815 0.027018 -0.008370 -0.001190 0.009559 1.742973 1.589264 -0.028853 0.241673 1.618405 -0.028226 2.021249 0.000001 12 H 4.587007 3.613733 8.976826 0.154516 1.418712 0.12077059E+02 0.13129328E+03 2.058234 1.994974 -1.223378 2.234139 0.998558 4.213572 12.373498 0.455911 1.235790 -0.715849 0.034643 0.007380 -0.000092 0.035420 0.008560 0.001607 0.001385 0.005943 -0.035493 -0.012001 -0.003141 0.015142 2.098489 2.644193 0.443115 -0.200836 1.922292 -0.111148 1.728983 0.000003 13 H -0.440496 1.618494 3.514199 0.177095 1.099376 0.85914999E+01 0.85268142E+02 1.739661 1.699123 -1.049410 2.411009 0.998498 3.211501 8.837038 0.489752 1.260120 -0.716630 0.016309 0.016384 0.020974 0.031214 0.003986 0.007264 0.001057 0.002966 -0.010648 -0.008370 -0.001190 0.009559 1.742978 1.828571 0.303101 0.099028 1.743452 0.096350 1.656909 0.000001 14 H -0.600405 0.041033 2.736536 0.154515 1.418712 0.12077063E+02 0.13129334E+03 2.058236 1.994975 -1.223378 2.234139 0.998558 4.213572 12.373500 0.455911 1.235790 -0.715848 0.012334 -0.032502 -0.006790 0.035420 -0.006685 -0.006404 0.007034 -0.014701 0.005335 -0.012001 -0.003141 0.015142 2.098491 2.084571 -0.514902 -0.233180 2.394864 0.279867 1.816036 0.000002 15 H 2.652937 0.302662 2.834337 0.177095 1.099372 0.85914595E+01 0.85267647E+02 1.739657 1.699119 -1.049410 2.411009 0.998498 3.211498 8.837027 0.489753 1.260120 -0.716629 0.008151 0.019305 0.023135 0.031214 0.002556 -0.002357 0.006035 -0.011444 0.001436 -0.008370 -0.001190 0.009559 1.742973 1.631484 -0.080331 -0.051174 1.798699 0.316119 1.798737 0.000001 16 H 2.582969 0.116236 1.079612 0.154515 1.418711 0.12077051E+02 0.13129318E+03 2.058234 1.994974 -1.223378 2.234139 0.998558 4.213571 12.373494 0.455911 1.235790 -0.715848 0.002457 0.013536 -0.032640 0.035420 -0.001342 0.005594 -0.007363 0.008452 0.032204 -0.012001 -0.003141 0.015142 2.098489 1.742298 -0.117798 0.150957 2.045152 -0.544377 2.508016 0.000002 17 H 1.677211 3.240964 1.358773 0.177096 1.099371 0.85914508E+01 0.85267527E+02 1.739655 1.699117 -1.049413 2.411008 0.998498 3.211495 8.837013 0.489753 1.260119 -0.716630 0.011253 0.011707 0.026658 0.031214 -0.001900 0.002023 0.002106 0.005815 0.027018 -0.008369 -0.001190 0.009559 1.742971 1.589262 -0.028853 0.241672 1.618404 -0.028226 2.021248 0.000001 18 H 0.204977 2.745907 0.518442 0.154516 1.418711 0.12077053E+02 0.13129320E+03 2.058234 1.994974 -1.223379 2.234138 0.998558 4.213571 12.373495 0.455911 1.235790 -0.715848 -0.034643 -0.007380 0.000092 0.035420 0.008560 0.001607 0.001385 0.005943 -0.035493 -0.012001 -0.003141 0.015142 2.098489 2.644192 0.443115 -0.200836 1.922292 -0.111148 1.728983 0.000003 19 C -3.857832 4.789781 7.431946 0.681742 19.862911 0.23006915E+03 0.46702272E+04 6.798181 5.418178 0.057603 2.085848 0.999387 21.383025 59.454539 0.630590 0.478497 -1.015344 0.009123 -0.001503 0.006462 0.011280 -0.027633 -0.065249 0.041150 0.060389 0.111473 -0.065351 -0.041206 0.106557 7.559792 6.174164 0.677630 2.003546 8.957904 -2.506890 7.547309 0.000011 20 C 5.911181 5.341328 6.358981 -0.459053 35.980263 0.57367613E+03 0.14346700E+05 9.200009 7.729860 -0.056018 1.959084 0.997190 32.093372 92.844007 0.627066 0.390578 -1.089564 0.006969 -0.026446 0.003949 0.027632 0.000809 -0.003179 0.008462 -0.027876 -0.029015 -0.014136 -0.006965 0.021101 10.231266 8.663582 -0.515175 0.276286 8.798314 -2.808001 13.231901 0.000004 21 C 6.627044 5.857566 5.119849 0.676296 20.383893 0.23919039E+03 0.49001497E+04 6.968088 5.548811 0.132502 2.111468 0.999731 21.478045 59.887324 0.619374 0.482711 -1.013670 -0.001773 0.011932 -0.014244 0.018665 -0.075035 0.011698 -0.026255 -0.005046 -0.198023 -0.073149 -0.039040 0.112188 7.831029 5.928793 2.034207 -0.982460 6.040393 -0.453579 11.523902 0.000014 22 C 5.917144 -2.316219 7.258183 0.681742 19.862909 0.23006921E+03 0.46702285E+04 6.798181 5.418178 0.057604 2.085848 0.999387 21.383023 59.454531 0.630590 0.478497 -1.015345 0.003779 0.010574 0.001070 0.011280 -0.046453 0.071060 -0.032040 0.039347 -0.022061 -0.065351 -0.041206 0.106557 7.559791 8.417171 2.238113 -2.571717 7.273513 0.707665 6.988689 0.000012 23 C 2.068237 6.742735 7.359782 -0.459053 35.980332 0.57367793E+03 0.14346759E+05 9.200033 7.729882 -0.056016 1.959085 0.997190 32.093417 92.844259 0.627064 0.390579 -1.089563 0.011265 0.010481 -0.022952 0.027632 -0.003392 -0.003720 -0.001548 0.001404 0.061828 -0.014136 -0.006965 0.021101 10.231291 13.878301 1.947269 -0.314508 9.351646 -0.476400 7.463927 0.000004 24 C 0.580541 7.060760 7.365479 0.676296 20.383876 0.23919010E+03 0.49001423E+04 6.968084 5.548807 0.132505 2.111469 0.999731 21.478043 59.887314 0.619374 0.482711 -1.013670 -0.016538 -0.006587 0.005611 0.018665 0.016619 -0.034376 -0.077411 -0.095416 0.006994 -0.073148 -0.039040 0.112188 7.831023 11.551444 -0.070120 1.130206 5.426010 1.892027 6.515616 0.000015 25 C 5.667762 7.781358 0.620991 0.681743 19.862891 0.23006890E+03 0.46702209E+04 6.798176 5.418174 0.057604 2.085848 0.999387 21.383022 59.454526 0.630590 0.478497 -1.015345 -0.003960 0.002795 0.010186 0.011280 0.068224 -0.014563 -0.020725 -0.096374 -0.111901 -0.065351 -0.041206 0.106557 7.559785 8.387127 -3.238668 0.086033 6.561800 1.159345 7.730430 0.000012 26 C 3.504572 3.156814 9.036647 -0.459054 35.980389 0.57367902E+03 0.14346794E+05 9.200045 7.729891 -0.056013 1.959085 0.997190 32.093438 92.844355 0.627063 0.390579 -1.089563 -0.027342 0.003877 0.000955 0.027632 0.005259 0.010896 -0.001611 0.024937 -0.022544 -0.014136 -0.006965 0.021101 10.231305 9.061166 -2.413727 -1.427398 12.889999 1.339331 8.742752 0.000004 27 C 3.803435 1.694854 9.332899 0.676296 20.383876 0.23919013E+03 0.49001430E+04 6.968083 5.548807 0.132505 2.111469 0.999731 21.478041 59.887305 0.619375 0.482711 -1.013670 0.011958 -0.013775 -0.003956 0.018665 -0.002609 -0.068435 -0.017255 0.135468 -0.043082 -0.073148 -0.039040 0.112188 7.831023 4.953698 -0.820561 1.559588 11.623513 0.827426 6.915859 0.000015 28 C 8.649816 1.569859 2.063322 0.681742 19.862911 0.23006915E+03 0.46702271E+04 6.798182 5.418178 0.057603 2.085848 0.999387 21.383026 59.454546 0.630590 0.478497 -1.015344 -0.009123 0.001503 -0.006462 0.011280 -0.027633 -0.065249 0.041150 0.060389 0.111472 -0.065351 -0.041206 0.106557 7.559793 6.174164 0.677629 2.003546 8.957905 -2.506890 7.547310 0.000012 29 C -1.119197 1.018312 3.136287 -0.459053 35.980278 0.57367641E+03 0.14346709E+05 9.200012 7.729862 -0.056018 1.959084 0.997190 32.093379 92.844038 0.627066 0.390578 -1.089564 -0.006969 0.026446 -0.003949 0.027632 0.000809 -0.003179 0.008462 -0.027876 -0.029015 -0.014136 -0.006965 0.021101 10.231269 8.663584 -0.515176 0.276286 8.798316 -2.808003 13.231907 0.000004 30 C -1.835060 0.502074 4.375419 0.676296 20.383893 0.23919039E+03 0.49001495E+04 6.968088 5.548811 0.132502 2.111468 0.999731 21.478045 59.887324 0.619374 0.482711 -1.013670 0.001773 -0.011932 0.014244 0.018665 -0.075035 0.011698 -0.026255 -0.005046 -0.198023 -0.073149 -0.039040 0.112188 7.831029 5.928793 2.034207 -0.982459 6.040392 -0.453579 11.523902 0.000015 31 C -1.125160 8.675859 2.237085 0.681743 19.862911 0.23006922E+03 0.46702289E+04 6.798181 5.418179 0.057603 2.085848 0.999387 21.383025 59.454541 0.630590 0.478497 -1.015344 -0.003779 -0.010574 -0.001070 0.011280 -0.046453 0.071060 -0.032040 0.039347 -0.022061 -0.065351 -0.041206 0.106557 7.559792 8.417172 2.238114 -2.571717 7.273513 0.707665 6.988689 0.000012 32 C 2.723747 -0.383095 2.135486 -0.459053 35.980357 0.57367841E+03 0.14346775E+05 9.200038 7.729886 -0.056017 1.959084 0.997190 32.093433 92.844330 0.627063 0.390579 -1.089563 -0.011265 -0.010481 0.022951 0.027632 -0.003391 -0.003720 -0.001548 0.001403 0.061827 -0.014136 -0.006965 0.021101 10.231297 13.878311 1.947271 -0.314508 9.351651 -0.476400 7.463930 0.000004 33 C 4.211443 -0.701120 2.129789 0.676296 20.383877 0.23919010E+03 0.49001425E+04 6.968084 5.548807 0.132505 2.111469 0.999731 21.478044 59.887321 0.619374 0.482711 -1.013670 0.016538 0.006587 -0.005612 0.018665 0.016619 -0.034376 -0.077411 -0.095416 0.006994 -0.073148 -0.039040 0.112188 7.831024 11.551446 -0.070120 1.130206 5.426010 1.892027 6.515616 0.000015 34 C -0.875778 -1.421718 8.874277 0.681742 19.862890 0.23006889E+03 0.46702207E+04 6.798176 5.418174 0.057604 2.085849 0.999387 21.383021 59.454522 0.630590 0.478497 -1.015345 0.003960 -0.002795 -0.010186 0.011280 0.068224 -0.014563 -0.020725 -0.096374 -0.111901 -0.065351 -0.041206 0.106557 7.559785 8.387127 -3.238668 0.086033 6.561800 1.159345 7.730429 0.000012 35 C 1.287412 3.202826 0.458621 -0.459054 35.980379 0.57367882E+03 0.14346787E+05 9.200042 7.729889 -0.056013 1.959085 0.997190 32.093429 92.844312 0.627063 0.390579 -1.089563 0.027342 -0.003878 -0.000955 0.027632 0.005259 0.010896 -0.001611 0.024937 -0.022544 -0.014136 -0.006965 0.021101 10.231302 9.061163 -2.413726 -1.427398 12.889994 1.339330 8.742749 0.000004 36 C 0.988549 4.664786 0.162369 0.676296 20.383876 0.23919013E+03 0.49001429E+04 6.968083 5.548807 0.132506 2.111470 0.999731 21.478040 59.887296 0.619375 0.482711 -1.013671 -0.011958 0.013775 0.003956 0.018665 -0.002609 -0.068435 -0.017255 0.135468 -0.043082 -0.073148 -0.039040 0.112188 7.831022 4.953697 -0.820560 1.559588 11.623511 0.827426 6.915859 0.000014 37 O -2.960239 5.516009 7.935195 -0.611460 36.113067 0.62234972E+03 0.15495039E+05 8.578157 7.717665 0.290375 2.131427 0.995864 28.517690 75.912403 0.685456 0.358896 -1.140792 -0.014039 0.009384 -0.004123 0.017382 0.040370 -0.008614 0.050924 0.048236 -0.001136 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0.14223674E+05 8.379347 7.450472 0.410304 2.179071 0.996608 27.958245 73.843383 0.698449 0.358244 -1.141081 0.019362 -0.006030 -0.006556 0.021313 0.003266 0.028342 -0.012637 -0.015894 -0.209385 -0.078885 0.034639 0.044246 8.858048 8.459040 3.161121 0.413254 8.347500 -0.078918 9.767605 0.000008 44 O -1.508564 0.993506 5.493962 -0.550564 28.072830 0.41699054E+03 0.93690371E+04 7.128578 6.141767 0.883317 2.336530 0.999359 26.599626 66.703070 0.803610 0.339228 -1.159947 0.014628 -0.003157 -0.006925 0.016490 -0.041582 0.015529 0.021818 -0.014212 0.163402 -0.074649 0.014035 0.060614 7.774561 5.061540 0.714605 0.534187 5.771767 1.361479 12.490375 0.000005 45 O 6.118373 7.842078 1.795555 -0.611461 36.113064 0.62234943E+03 0.15495030E+05 8.578156 7.717663 0.290375 2.131427 0.995864 28.517692 75.912410 0.685456 0.358896 -1.140792 0.012890 0.000340 -0.011656 0.017382 0.039297 0.039371 -0.010840 -0.043373 0.119841 -0.078138 0.021754 0.056384 8.991386 8.591019 -1.715859 2.617983 7.003980 0.204850 11.379160 0.000006 46 O 4.598773 8.326162 0.315243 -0.537883 31.095567 0.46767204E+03 0.10822382E+05 7.719502 6.607535 0.813592 2.329341 0.998380 26.490692 67.599304 0.756059 0.350081 -1.149900 0.002632 0.005588 -0.005496 0.008268 -0.017826 -0.006152 -0.024307 -0.005383 -0.214783 -0.077590 0.021975 0.055614 8.449909 11.334015 -3.728530 0.828044 7.786369 -0.517760 6.229343 0.000006 47 O 1.753210 8.795687 1.279962 -0.588797 34.753487 0.58105822E+03 0.14223673E+05 8.379347 7.450472 0.410305 2.179071 0.996608 27.958244 73.843378 0.698449 0.358244 -1.141081 -0.008959 0.017573 -0.008071 0.021313 0.002213 -0.050546 -0.000132 -0.087118 0.052880 -0.078885 0.034639 0.044246 8.858048 9.964574 -0.389319 -0.422669 8.111856 3.083431 8.497714 0.000008 48 O 4.935860 -0.153682 3.010000 -0.550564 28.072824 0.41699014E+03 0.93690261E+04 7.128576 6.141764 0.883317 2.336530 0.999359 26.599626 66.703069 0.803611 0.339228 -1.159947 -0.009034 0.012627 -0.005555 0.016490 0.042199 0.049106 -0.019768 0.021114 0.018122 -0.074649 0.014035 0.060614 7.774560 10.022926 1.644987 2.964473 5.597017 1.749265 7.703735 0.000005 49 O 7.752223 0.843631 1.560073 -0.611461 36.113073 0.62234985E+03 0.15495043E+05 8.578158 7.717665 0.290375 2.131427 0.995864 28.517693 75.912413 0.685456 0.358896 -1.140792 0.014039 -0.009384 0.004123 0.017382 0.040370 -0.008614 0.050924 0.048236 -0.001136 -0.078138 0.021753 0.056385 8.991388 8.818862 3.139391 1.782909 10.373162 -0.102568 7.782140 0.000006 50 O 8.826206 2.732543 1.675915 -0.537883 31.095578 0.46767230E+03 0.10822389E+05 7.719505 6.607537 0.813591 2.329340 0.998380 26.490698 67.599327 0.756059 0.350081 -1.149900 0.007655 -0.000542 -0.003076 0.008268 -0.018056 -0.048650 -0.033539 -0.061909 0.016276 -0.077589 0.021975 0.055614 8.449912 6.004493 0.656355 -0.016605 12.148974 -3.263718 7.196268 0.000006 51 O 7.355952 5.271139 0.874514 -0.588797 34.753476 0.58105800E+03 0.14223666E+05 8.379345 7.450470 0.410305 2.179071 0.996608 27.958245 73.843381 0.698449 0.358244 -1.141081 0.011134 0.012514 -0.013178 0.021312 -0.021116 -0.001142 -0.018215 0.111982 0.096515 -0.078885 0.034639 0.044246 8.858046 6.680461 -1.184609 2.379172 9.555208 0.140490 10.338469 0.000008 52 O 3.421067 0.831556 8.491618 -0.550564 28.072821 0.41699025E+03 0.93690289E+04 7.128576 6.141764 0.883318 2.336530 0.999359 26.599623 66.703056 0.803611 0.339228 -1.159947 0.007067 0.011425 -0.009562 0.016490 0.027423 -0.022769 0.053511 -0.022987 -0.073955 -0.074649 0.014035 0.060614 7.774559 5.339009 0.771687 1.176503 10.850928 3.093860 7.133740 0.000004 53 O -1.059291 7.760968 1.373965 -0.611460 36.113080 0.62235003E+03 0.15495048E+05 8.578159 7.717666 0.290375 2.131427 0.995864 28.517694 75.912416 0.685456 0.358896 -1.140792 0.003228 0.015531 -0.007108 0.017382 -0.036733 0.033346 0.044989 -0.029493 0.046001 -0.078138 0.021754 0.056384 8.991389 8.034090 0.228583 -1.934199 9.014544 3.171368 9.925532 0.000006 54 O -1.943574 8.624623 3.164773 -0.537883 31.095578 0.46767231E+03 0.10822390E+05 7.719505 6.607537 0.813591 2.329340 0.998380 26.490696 67.599320 0.756059 0.350081 -1.149900 -0.004646 0.006632 -0.001672 0.008268 -0.014827 -0.020907 -0.042632 0.096379 0.003973 -0.077589 0.021975 0.055614 8.449912 10.032300 0.890063 -4.069441 6.183717 -0.542361 9.133718 0.000006 55 O -3.179436 6.740618 5.207205 -0.588797 34.753492 0.58105841E+03 0.14223679E+05 8.379348 7.450473 0.410305 2.179071 0.996608 27.958249 73.843395 0.698449 0.358244 -1.141081 -0.019362 0.006030 0.006556 0.021313 0.003266 0.028342 -0.012637 -0.015894 -0.209384 -0.078885 0.034639 0.044247 8.858049 8.459040 3.161122 0.413254 8.347500 -0.078918 9.767606 0.000008 56 O 6.300548 5.366134 4.001306 -0.550564 28.072824 0.41699043E+03 0.93690339E+04 7.128576 6.141766 0.883318 2.336530 0.999359 26.599625 66.703063 0.803611 0.339228 -1.159947 -0.014628 0.003157 0.006925 0.016490 -0.041581 0.015529 0.021818 -0.014213 0.163402 -0.074649 0.014035 0.060614 7.774559 5.061540 0.714605 0.534187 5.771765 1.361479 12.490372 0.000004 57 O -1.326389 -1.482438 7.699713 -0.611460 36.113061 0.62234936E+03 0.15495028E+05 8.578155 7.717662 0.290375 2.131427 0.995864 28.517691 75.912404 0.685456 0.358896 -1.140792 -0.012891 -0.000340 0.011656 0.017382 0.039297 0.039372 -0.010840 -0.043373 0.119841 -0.078138 0.021754 0.056384 8.991385 8.591017 -1.715859 2.617983 7.003980 0.204849 11.379159 0.000006 58 O 0.193211 -1.966522 9.180025 -0.537883 31.095560 0.46767192E+03 0.10822378E+05 7.719501 6.607535 0.813592 2.329341 0.998380 26.490689 67.599294 0.756059 0.350081 -1.149900 -0.002632 -0.005588 0.005496 0.008268 -0.017826 -0.006152 -0.024307 -0.005382 -0.214783 -0.077590 0.021975 0.055614 8.449908 11.334013 -3.728529 0.828044 7.786368 -0.517760 6.229342 0.000006 59 O 3.038774 -2.436047 8.215306 -0.588797 34.753489 0.58105826E+03 0.14223674E+05 8.379347 7.450472 0.410305 2.179071 0.996608 27.958245 73.843382 0.698449 0.358244 -1.141081 0.008959 -0.017573 0.008071 0.021313 0.002213 -0.050546 -0.000132 -0.087118 0.052880 -0.078885 0.034639 0.044246 8.858048 9.964574 -0.389319 -0.422669 8.111856 3.083431 8.497715 0.000008 60 O -0.143876 6.513322 6.485268 -0.550564 28.072821 0.41699010E+03 0.93690251E+04 7.128575 6.141763 0.883317 2.336530 0.999359 26.599628 66.703071 0.803611 0.339228 -1.159947 0.009034 -0.012627 0.005555 0.016490 0.042199 0.049106 -0.019768 0.021115 0.018123 -0.074649 0.014035 0.060614 7.774558 10.022924 1.644987 2.964473 5.597017 1.749264 7.703735 0.000004 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000352 The total net atomic charge of the unit cell is -0.000001 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= 18811 The rms potential error without charges in kcal/mol is= 3.46222 The rms potential error with partial charges in kcal/mol is= 0.50834 The RRMSE value at monopole order= 0.14682 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.48055 The RRMSE value at monopole order with cloud penetration is= 0.13880 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.11932 The RRMSE value at dipole order= 0.32329 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.08069 The RRMSE value at dipole order with cloud penetration= 0.31214 ****************************************************** 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.