56 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.251500 0.000000 0.000000 }, { 0.000000 14.167000 0.000000 }, { -0.877496 0.000000 16.566577 }] Cd 8.788932 11.945189 4.045061 1.054156 Cd 4.649570 4.861689 4.238227 1.054156 Cd -0.414928 2.221811 12.521516 1.054156 Cd 3.724434 9.305311 12.328350 1.054156 Hg 8.260502 11.272540 15.210934 0.353895 Hg 4.300504 4.189040 9.638931 0.353896 Hg 0.113502 2.894460 1.355643 0.353895 Hg 4.073500 9.977960 6.927646 0.353896 C 0.453099 9.983485 1.401532 0.310734 C 0.960618 10.069904 6.509008 0.314101 C 5.651523 10.645084 4.265894 0.314126 C 7.929608 0.079335 1.691448 0.326482 C 3.733903 2.899985 6.881756 0.310734 C 3.226384 2.986404 1.774280 0.314102 C 7.786979 3.561584 4.017395 0.314126 C 5.508894 7.162835 6.591841 0.326482 C 7.920905 4.183515 15.165045 0.310734 C 7.413386 4.097096 10.057569 0.314101 C 2.722481 3.521916 12.300683 0.314126 C 0.444396 14.087665 14.875129 0.326482 C 4.640101 11.267015 9.684821 0.310734 C 5.147620 11.180596 14.792297 0.314101 C 0.587025 10.605416 12.549182 0.314126 C 2.865110 7.004165 9.974736 0.326482 S 0.559938 9.172141 -0.032139 -0.229523 S 1.772741 9.277827 7.704949 -0.177702 S 4.052767 10.226591 4.431891 -0.214183 S 7.534541 1.304356 0.649244 -0.199570 S 3.627064 2.088641 8.315428 -0.229523 S 2.414261 2.194327 0.578339 -0.177701 S 0.134235 3.143091 3.851398 -0.214183 S 5.903961 8.387856 7.634044 -0.199569 S 8.691562 4.994859 0.032139 -0.229525 S 6.601263 4.889173 8.861628 -0.177701 S 4.321237 3.940409 12.134686 -0.214183 S 0.839463 12.862644 15.917333 -0.199569 S 4.746940 12.078359 8.251149 -0.229525 S 5.959743 11.972673 15.988238 -0.177701 S 8.239769 11.023909 12.715179 -0.214182 S 2.470043 5.779144 8.932533 -0.199568 N 0.362606 10.538831 2.393870 -0.470470 N 0.368787 10.623833 5.700559 -0.466593 N 6.730122 10.938341 4.093601 -0.448137 N 8.169373 13.407649 2.387244 -0.467318 N 3.824396 3.455331 5.889418 -0.470470 N 3.818215 3.540333 2.582729 -0.466593 N 6.708380 3.854841 4.189687 -0.448137 N 5.269129 6.324149 5.896045 -0.467318 N 8.011398 3.628169 14.172707 -0.470470 N 8.005217 3.543167 10.866018 -0.466593 N 1.643882 3.228659 12.472976 -0.448137 N 0.204631 0.759351 14.179333 -0.467318 N 4.549608 10.711669 10.677159 -0.470470 N 4.555789 10.626667 13.983848 -0.466593 N 1.665624 10.312159 12.376890 -0.448137 N 3.104875 7.842851 10.670532 -0.467318 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 8.788932 11.945189 4.045061 1.054156 164.783081 0.32476257E+04 0.11526764E+06 22.770614 17.716734 0.965514 2.031735 0.999156 74.432879 195.428434 0.476137 0.362437 -1.206536 0.020432 0.028605 0.019527 0.040212 0.054181 -0.015878 0.101683 -0.020325 -0.112630 -0.126623 0.011711 0.114912 27.427506 24.025977 -3.571563 3.819085 26.397975 -9.691949 31.858566 0.000005 2 Cd 4.649570 4.861689 4.238227 1.054156 164.783005 0.32476246E+04 0.11526759E+06 22.770607 17.716731 0.965515 2.031735 0.999156 74.432872 195.428401 0.476137 0.362437 -1.206536 -0.020432 0.028606 -0.019527 0.040212 -0.054182 -0.015877 -0.101683 -0.020325 -0.112632 -0.126623 0.011711 0.114912 27.427494 24.025972 3.571557 3.819082 26.397959 9.691939 31.858552 0.000005 3 Cd -0.414928 2.221811 12.521516 1.054156 164.783341 0.32476318E+04 0.11526791E+06 22.770643 17.716755 0.965512 2.031734 0.999156 74.432900 195.428569 0.476137 0.362437 -1.206536 -0.020432 -0.028605 -0.019527 0.040212 0.054181 -0.015878 0.101683 -0.020324 -0.112629 -0.126623 0.011711 0.114911 27.427542 24.026011 -3.571568 3.819090 26.398009 -9.691963 31.858605 0.000005 4 Cd 3.724434 9.305311 12.328350 1.054156 164.783141 0.32476277E+04 0.11526772E+06 22.770622 17.716741 0.965514 2.031735 0.999156 74.432884 195.428469 0.476137 0.362437 -1.206536 0.020432 -0.028605 0.019527 0.040212 -0.054181 -0.015878 -0.101683 -0.020325 -0.112630 -0.126623 0.011711 0.114911 27.427513 24.025988 3.571562 3.819086 26.397979 9.691948 31.858572 0.000005 5 Hg 8.260502 11.272540 15.210934 0.353895 252.567083 0.87418488E+04 0.39198512E+06 30.318538 29.162823 1.212662 1.935253 0.998615 119.701105 337.703445 0.374415 0.364827 -1.221268 0.004232 -0.001631 0.017697 0.018269 -0.024178 0.024825 0.043061 -0.008131 0.106495 -0.064934 0.003236 0.061698 31.606419 32.422678 2.846519 -2.575340 28.982266 -1.099463 33.414313 -0.000001 6 Hg 4.300504 4.189040 9.638931 0.353896 252.566994 0.87418434E+04 0.39198482E+06 30.318529 29.162813 1.212662 1.935253 0.998615 119.701084 337.703358 0.374415 0.364827 -1.221268 -0.004232 -0.001631 -0.017697 0.018268 0.024178 0.024825 -0.043061 -0.008132 0.106495 -0.064934 0.003236 0.061698 31.606412 32.422668 -2.846516 -2.575338 28.982263 1.099466 33.414305 -0.000001 7 Hg 0.113502 2.894460 1.355643 0.353895 252.567004 0.87418449E+04 0.39198490E+06 30.318530 29.162815 1.212662 1.935253 0.998615 119.701084 337.703356 0.374415 0.364827 -1.221268 -0.004232 0.001631 -0.017697 0.018269 -0.024178 0.024825 0.043061 -0.008131 0.106495 -0.064934 0.003236 0.061698 31.606412 32.422667 2.846517 -2.575337 28.982263 -1.099468 33.414305 -0.000001 8 Hg 4.073500 9.977960 6.927646 0.353896 252.566893 0.87418389E+04 0.39198456E+06 30.318519 29.162803 1.212663 1.935254 0.998615 119.701066 337.703261 0.374415 0.364827 -1.221268 0.004232 0.001631 0.017696 0.018268 0.024178 0.024825 -0.043061 -0.008132 0.106495 -0.064934 0.003236 0.061698 31.606401 32.422658 -2.846513 -2.575334 28.982257 1.099471 33.414287 -0.000001 9 C 0.453099 9.983485 1.401532 0.310734 31.981630 0.37808757E+03 0.86600962E+04 9.122404 6.969769 -0.042163 1.997493 0.999241 26.278497 76.753504 0.555009 0.481810 -1.017061 0.008812 -0.032730 -0.005512 0.034340 0.006191 0.008502 -0.108245 0.014248 -0.301549 -0.159100 0.057836 0.101264 10.126271 5.899661 -0.670087 -1.036603 8.407300 4.431352 16.071850 0.000002 10 C 0.960618 10.069904 6.509008 0.314101 36.233858 0.38451082E+03 0.88445047E+04 9.933463 7.031886 -0.062178 1.988324 0.999166 26.438976 77.388767 0.552172 0.482243 -1.016820 -0.019645 -0.027059 0.011088 0.035229 0.065741 -0.093664 0.079570 0.019292 -0.077925 -0.162590 0.067200 0.095390 11.900241 12.103736 -4.080255 6.459343 9.223269 -5.319791 14.373718 0.000005 11 C 5.651523 10.645084 4.265894 0.314126 33.517471 0.37047401E+03 0.84256516E+04 9.359844 6.858984 -0.058377 1.991049 0.999489 26.022577 75.239279 0.565545 0.476204 -1.022101 -0.025118 -0.015039 -0.022293 0.036797 -0.061138 0.033160 0.011300 -0.177663 0.252326 -0.155020 0.065746 0.089274 10.835418 18.665219 3.727044 -3.246440 6.898287 -1.197757 6.942747 0.000004 12 C 7.929608 0.079335 1.691448 0.326482 32.456766 0.37895705E+03 0.87267610E+04 9.391263 7.092774 -0.343352 1.902061 0.998089 26.677240 79.361576 0.534281 0.497821 -1.003955 -0.030759 -0.004318 -0.021077 0.037537 0.047884 -0.027413 0.102978 0.116971 -0.083490 -0.152425 0.061205 0.091220 10.676868 6.201258 -1.327752 1.061871 15.260873 -5.844923 10.568474 0.000001 13 C 3.733903 2.899985 6.881756 0.310734 31.981630 0.37808768E+03 0.86600996E+04 9.122407 6.969772 -0.042164 1.997493 0.999241 26.278494 76.753504 0.555009 0.481810 -1.017061 -0.008812 -0.032729 0.005512 0.034340 -0.006191 0.008502 0.108245 0.014248 -0.301549 -0.159100 0.057836 0.101264 10.126273 5.899663 0.670087 -1.036602 8.407300 -4.431351 16.071855 0.000002 14 C 3.226384 2.986404 1.774280 0.314102 36.233853 0.38451079E+03 0.88445037E+04 9.933461 7.031885 -0.062179 1.988324 0.999166 26.438975 77.388758 0.552173 0.482243 -1.016820 0.019645 -0.027059 -0.011088 0.035229 -0.065741 -0.093664 -0.079570 0.019291 -0.077925 -0.162590 0.067200 0.095390 11.900238 12.103733 4.080254 6.459341 9.223267 5.319789 14.373715 0.000005 15 C 7.786979 3.561584 4.017395 0.314126 33.517459 0.37047388E+03 0.84256483E+04 9.359843 6.858983 -0.058377 1.991049 0.999489 26.022575 75.239276 0.565545 0.476204 -1.022101 0.025118 -0.015039 0.022293 0.036797 0.061138 0.033160 -0.011300 -0.177663 0.252326 -0.155020 0.065746 0.089274 10.835415 18.665217 -3.727043 -3.246434 6.898286 1.197755 6.942743 0.000003 16 C 5.508894 7.162835 6.591841 0.326482 32.456754 0.37895685E+03 0.87267554E+04 9.391260 7.092773 -0.343352 1.902061 0.998089 26.677236 79.361560 0.534281 0.497821 -1.003955 0.030759 -0.004318 0.021077 0.037536 -0.047884 -0.027413 -0.102978 0.116971 -0.083490 -0.152425 0.061205 0.091220 10.676865 6.201256 1.327752 1.061871 15.260871 5.844921 10.568469 0.000001 17 C 7.920905 4.183515 15.165045 0.310734 31.981626 0.37808756E+03 0.86600966E+04 9.122407 6.969771 -0.042163 1.997493 0.999241 26.278497 76.753527 0.555009 0.481810 -1.017061 -0.008813 0.032729 0.005512 0.034340 0.006191 0.008502 -0.108245 0.014248 -0.301548 -0.159100 0.057836 0.101263 10.126273 5.899663 -0.670088 -1.036603 8.407302 4.431352 16.071853 0.000002 18 C 7.413386 4.097096 10.057569 0.314101 36.233868 0.38451092E+03 0.88445080E+04 9.933466 7.031888 -0.062179 1.988324 0.999166 26.438979 77.388787 0.552172 0.482244 -1.016819 0.019645 0.027059 -0.011089 0.035229 0.065741 -0.093664 0.079570 0.019292 -0.077925 -0.162590 0.067200 0.095390 11.900245 12.103740 -4.080257 6.459345 9.223272 -5.319793 14.373723 0.000005 19 C 2.722481 3.521916 12.300683 0.314126 33.517489 0.37047425E+03 0.84256589E+04 9.359849 6.858987 -0.058377 1.991049 0.999489 26.022587 75.239332 0.565545 0.476204 -1.022101 0.025118 0.015039 0.022293 0.036797 -0.061137 0.033160 0.011300 -0.177663 0.252326 -0.155020 0.065745 0.089275 10.835424 18.665229 3.727046 -3.246442 6.898290 -1.197758 6.942751 0.000003 20 C 0.444396 14.087665 14.875129 0.326482 32.456771 0.37895711E+03 0.87267629E+04 9.391265 7.092776 -0.343353 1.902061 0.998089 26.677241 79.361587 0.534280 0.497822 -1.003955 0.030759 0.004318 0.021077 0.037536 0.047884 -0.027413 0.102978 0.116971 -0.083490 -0.152425 0.061205 0.091220 10.676871 6.201259 -1.327752 1.061872 15.260878 -5.844925 10.568476 0.000001 21 C 4.640101 11.267015 9.684821 0.310734 31.981628 0.37808769E+03 0.86601004E+04 9.122408 6.969774 -0.042164 1.997493 0.999241 26.278495 76.753526 0.555009 0.481810 -1.017061 0.008812 0.032729 -0.005512 0.034340 -0.006191 0.008502 0.108245 0.014248 -0.301548 -0.159100 0.057836 0.101263 10.126275 5.899665 0.670087 -1.036602 8.407302 -4.431351 16.071857 0.000002 22 C 5.147620 11.180596 14.792297 0.314101 36.233878 0.38451105E+03 0.88445120E+04 9.933469 7.031890 -0.062180 1.988324 0.999166 26.438983 77.388812 0.552172 0.482244 -1.016819 -0.019645 0.027059 0.011088 0.035229 -0.065741 -0.093664 -0.079570 0.019292 -0.077925 -0.162590 0.067200 0.095390 11.900249 12.103744 4.080259 6.459348 9.223275 5.319795 14.373727 0.000005 23 C 0.587025 10.605416 12.549182 0.314126 33.517469 0.37047401E+03 0.84256521E+04 9.359845 6.858985 -0.058377 1.991049 0.999489 26.022580 75.239301 0.565545 0.476204 -1.022101 -0.025118 0.015039 -0.022293 0.036797 0.061138 0.033160 -0.011300 -0.177663 0.252326 -0.155020 0.065746 0.089275 10.835418 18.665222 -3.727045 -3.246435 6.898287 1.197756 6.942745 0.000004 24 C 2.865110 7.004165 9.974736 0.326482 32.456764 0.37895698E+03 0.87267591E+04 9.391262 7.092774 -0.343352 1.902061 0.998089 26.677241 79.361581 0.534281 0.497821 -1.003955 -0.030759 0.004318 -0.021077 0.037537 -0.047884 -0.027413 -0.102978 0.116971 -0.083490 -0.152425 0.061205 0.091220 10.676868 6.201257 1.327752 1.061871 15.260875 5.844922 10.568471 0.000001 25 S 0.559938 9.172141 -0.032139 -0.229523 151.707952 0.38826501E+04 0.14960085E+06 19.599348 17.192923 1.026375 1.961431 0.999841 75.885182 234.622719 0.556798 0.285498 -1.233599 0.007729 -0.116329 -0.118564 0.166282 -0.077541 0.012843 0.168399 -0.460692 1.254048 -0.454004 -0.026096 0.480100 20.907109 13.149140 -1.764663 -0.800724 23.224733 3.241237 26.347454 0.000002 26 S 1.772741 9.277827 7.704949 -0.177702 160.358609 0.38386196E+04 0.14719763E+06 20.406035 17.089847 1.097387 1.993994 0.999823 73.724809 225.962878 0.559819 0.285320 -1.236184 0.044370 -0.086487 0.153190 0.181427 -0.080571 0.192150 -0.285032 0.373461 0.194755 -0.397794 -0.010877 0.408672 23.158785 25.144760 -4.572098 6.898590 18.745128 -8.573884 25.586467 0.000004 27 S 4.052767 10.226591 4.431891 -0.214183 152.291280 0.37573346E+04 0.14338718E+06 19.588855 16.829971 1.090963 1.983495 0.999870 74.772142 229.014001 0.567750 0.282695 -1.238392 -0.149012 -0.035605 -0.025615 0.155333 0.220236 -0.101463 -0.081447 0.781350 0.082576 -0.468096 0.001042 0.467054 21.495925 30.667276 3.712064 -2.924664 13.963629 -2.539910 19.856869 0.000004 28 S 7.534541 1.304356 0.649244 -0.199570 149.482399 0.38463199E+04 0.14761786E+06 19.416519 17.080327 1.162678 2.009767 0.999816 74.227067 227.855823 0.561092 0.284432 -1.236721 -0.078289 0.116434 -0.125988 0.188571 0.031413 0.154783 -0.323009 -0.350144 -0.146468 -0.369469 -0.058857 0.428326 21.013176 16.807153 1.017830 1.740176 27.628483 -5.441951 18.603893 0.000005 29 S 3.627064 2.088641 8.315428 -0.229523 151.708066 0.38826549E+04 0.14960108E+06 19.599361 17.192936 1.026374 1.961431 0.999841 75.885195 234.622802 0.556798 0.285498 -1.233599 -0.007729 -0.116329 0.118564 0.166282 0.077541 0.012842 -0.168400 -0.460694 1.254048 -0.454004 -0.026096 0.480100 20.907122 13.149149 1.764664 -0.800723 23.224749 -3.241228 26.347468 0.000001 30 S 2.414261 2.194327 0.578339 -0.177701 160.358530 0.38386174E+04 0.14719753E+06 20.406026 17.089841 1.097388 1.993995 0.999823 73.724798 225.962815 0.559819 0.285320 -1.236184 -0.044370 -0.086486 -0.153190 0.181427 0.080571 0.192150 0.285032 0.373461 0.194755 -0.397795 -0.010877 0.408672 23.158774 25.144746 4.572097 6.898586 18.745120 8.573880 25.586457 0.000005 31 S 0.134235 3.143091 3.851398 -0.214183 152.291345 0.37573366E+04 0.14338728E+06 19.588861 16.829976 1.090962 1.983495 0.999870 74.772155 229.014063 0.567750 0.282695 -1.238392 0.149011 -0.035605 0.025615 0.155333 -0.220236 -0.101462 0.081447 0.781350 0.082577 -0.468096 0.001042 0.467054 21.495931 30.667284 -3.712065 -2.924660 13.963633 2.539911 19.856875 0.000004 32 S 5.903961 8.387856 7.634044 -0.199569 149.482315 0.38463163E+04 0.14761768E+06 19.416509 17.080317 1.162680 2.009768 0.999816 74.227058 227.855765 0.561093 0.284432 -1.236721 0.078290 0.116434 0.125988 0.188571 -0.031413 0.154783 0.323009 -0.350145 -0.146469 -0.369469 -0.058857 0.428326 21.013167 16.807144 -1.017828 1.740174 27.628477 5.441949 18.603879 0.000005 33 S 8.691562 4.994859 0.032139 -0.229525 151.708397 0.38826651E+04 0.14960159E+06 19.599394 17.192963 1.026368 1.961429 0.999841 75.885258 234.623135 0.556797 0.285498 -1.233598 -0.007728 0.116329 0.118565 0.166282 -0.077540 0.012841 0.168400 -0.460694 1.254050 -0.454005 -0.026097 0.480101 20.907158 13.149169 -1.764668 -0.800725 23.224792 3.241238 26.347512 0.000002 34 S 6.601263 4.889173 8.861628 -0.177701 160.358576 0.38386184E+04 0.14719757E+06 20.406031 17.089843 1.097387 1.993995 0.999823 73.724805 225.962851 0.559819 0.285320 -1.236184 -0.044370 0.086486 -0.153190 0.181427 -0.080572 0.192150 -0.285032 0.373461 0.194755 -0.397795 -0.010878 0.408672 23.158781 25.144755 -4.572099 6.898588 18.745125 -8.573884 25.586464 0.000005 35 S 4.321237 3.940409 12.134686 -0.214183 152.291671 0.37573468E+04 0.14338778E+06 19.588896 16.830006 1.090958 1.983494 0.999870 74.772189 229.014307 0.567749 0.282695 -1.238392 0.149012 0.035605 0.025615 0.155333 0.220237 -0.101462 -0.081448 0.781351 0.082578 -0.468097 0.001043 0.467055 21.495971 30.667341 3.712071 -2.924671 13.963657 -2.539917 19.856914 0.000004 36 S 0.839463 12.862644 15.917333 -0.199569 149.482317 0.38463171E+04 0.14761772E+06 19.416510 17.080319 1.162680 2.009768 0.999816 74.227056 227.855760 0.561093 0.284432 -1.236721 0.078289 -0.116433 0.125988 0.188571 0.031413 0.154783 -0.323008 -0.350144 -0.146469 -0.369469 -0.058857 0.428326 21.013167 16.807146 1.017828 1.740176 27.628469 -5.441950 18.603886 0.000004 37 S 4.746940 12.078359 8.251149 -0.229525 151.708387 0.38826657E+04 0.14960161E+06 19.599394 17.192965 1.026369 1.961430 0.999841 75.885249 234.623101 0.556797 0.285498 -1.233598 0.007728 0.116329 -0.118564 0.166282 0.077540 0.012842 -0.168399 -0.460694 1.254050 -0.454004 -0.026096 0.480101 20.907158 13.149170 1.764668 -0.800723 23.224792 -3.241230 26.347510 0.000002 38 S 5.959743 11.972673 15.988238 -0.177701 160.358559 0.38386179E+04 0.14719755E+06 20.406030 17.089842 1.097387 1.993995 0.999823 73.724798 225.962826 0.559819 0.285320 -1.236184 0.044370 0.086487 0.153190 0.181427 0.080571 0.192150 0.285032 0.373461 0.194755 -0.397795 -0.010878 0.408672 23.158780 25.144750 4.572100 6.898589 18.745125 8.573884 25.586464 0.000004 39 S 8.239769 11.023909 12.715179 -0.214182 152.291497 0.37573414E+04 0.14338751E+06 19.588878 16.829991 1.090961 1.983495 0.999870 74.772163 229.014158 0.567750 0.282695 -1.238392 -0.149012 0.035604 -0.025615 0.155333 -0.220236 -0.101462 0.081448 0.781350 0.082577 -0.468097 0.001042 0.467054 21.495950 30.667312 -3.712068 -2.924664 13.963646 2.539914 19.856892 0.000004 40 S 2.470043 5.779144 8.932533 -0.199568 149.482277 0.38463149E+04 0.14761762E+06 19.416506 17.080314 1.162680 2.009768 0.999816 74.227049 227.855729 0.561093 0.284432 -1.236721 -0.078289 -0.116433 -0.125988 0.188571 -0.031413 0.154783 0.323008 -0.350145 -0.146469 -0.369469 -0.058857 0.428326 21.013163 16.807141 -1.017826 1.740175 27.628472 5.441949 18.603877 0.000005 41 N 0.362606 10.538831 2.393870 -0.470470 45.523705 0.62801783E+03 0.15847386E+05 10.388265 8.120992 0.467431 2.128253 0.998458 31.235161 86.811202 0.616372 0.393802 -1.102266 -0.002606 -0.020750 0.008410 0.022540 -0.008134 0.004129 -0.100354 0.014980 -0.239532 -0.138696 0.045599 0.093098 11.564791 7.530220 -1.219757 -1.650319 9.438431 4.584813 17.725722 0.000001 42 N 0.368787 10.623833 5.700559 -0.466593 51.765537 0.62119570E+03 0.15634151E+05 11.377252 8.061568 0.501085 2.138085 0.998618 31.217698 86.678940 0.620324 0.392321 -1.103187 -0.024449 -0.033886 -0.009518 0.042855 0.047781 -0.068231 0.063930 0.020132 -0.049796 -0.122361 0.050968 0.071393 13.948736 13.602300 -4.619435 7.452775 10.812367 -6.389782 17.431540 0.000003 43 N 6.730122 10.938341 4.093601 -0.448137 46.080834 0.58755204E+03 0.14570221E+05 10.469258 7.833020 0.558777 2.167387 0.998615 30.451349 83.687993 0.630729 0.391601 -1.104662 0.010239 -0.021302 -0.028613 0.037112 -0.057286 0.031985 0.002233 -0.154389 0.205340 -0.135102 0.057905 0.077197 12.174990 20.499498 4.301299 -3.458099 8.099605 -1.465655 7.925866 0.000002 44 N 8.169373 13.407649 2.387244 -0.467318 48.422322 0.62532027E+03 0.15806737E+05 10.967970 8.173550 0.324190 2.087404 0.997071 31.305674 87.886446 0.604806 0.400636 -1.094452 -0.022517 -0.035007 -0.017091 0.044995 0.031879 -0.022303 0.090571 0.104280 -0.100645 -0.132347 0.054228 0.078119 12.858349 7.338799 -1.895136 1.422818 17.731453 -7.627572 13.504794 0.000000 45 N 3.824396 3.455331 5.889418 -0.470470 45.523683 0.62801760E+03 0.15847378E+05 10.388260 8.120989 0.467432 2.128253 0.998458 31.235159 86.811183 0.616372 0.393801 -1.102266 0.002606 -0.020750 -0.008410 0.022540 0.008134 0.004129 0.100354 0.014980 -0.239532 -0.138696 0.045599 0.093097 11.564785 7.530218 1.219756 -1.650318 9.438426 -4.584808 17.725713 0.000001 46 N 3.818215 3.540333 2.582729 -0.466593 51.765533 0.62119570E+03 0.15634151E+05 11.377251 8.061568 0.501085 2.138085 0.998618 31.217699 86.678941 0.620324 0.392321 -1.103187 0.024449 -0.033886 0.009518 0.042855 -0.047781 -0.068231 -0.063930 0.020132 -0.049796 -0.122361 0.050968 0.071393 13.948734 13.602298 4.619434 7.452774 10.812366 6.389780 17.431537 0.000002 47 N 6.708380 3.854841 4.189687 -0.448137 46.080834 0.58755207E+03 0.14570222E+05 10.469258 7.833020 0.558777 2.167387 0.998615 30.451352 83.688004 0.630729 0.391601 -1.104662 -0.010239 -0.021302 0.028613 0.037112 0.057286 0.031985 -0.002233 -0.154389 0.205339 -0.135102 0.057905 0.077197 12.174989 20.499500 -4.301299 -3.458092 8.099604 1.465653 7.925862 0.000002 48 N 5.269129 6.324149 5.896045 -0.467318 48.422307 0.62532012E+03 0.15806732E+05 10.967968 8.173549 0.324192 2.087405 0.997071 31.305669 87.886426 0.604806 0.400636 -1.094452 0.022517 -0.035007 0.017090 0.044995 -0.031879 -0.022303 -0.090571 0.104280 -0.100646 -0.132347 0.054228 0.078120 12.858345 7.338797 1.895136 1.422817 17.731448 7.627569 13.504791 0.000000 49 N 8.011398 3.628169 14.172707 -0.470470 45.523694 0.62801765E+03 0.15847380E+05 10.388263 8.120990 0.467432 2.128253 0.998458 31.235157 86.811185 0.616372 0.393801 -1.102266 0.002606 0.020750 -0.008410 0.022540 -0.008134 0.004129 -0.100354 0.014980 -0.239532 -0.138697 0.045599 0.093097 11.564789 7.530219 -1.219756 -1.650319 9.438429 4.584812 17.725718 0.000000 50 N 8.005217 3.543167 10.866018 -0.466593 51.765537 0.62119568E+03 0.15634151E+05 11.377252 8.061568 0.501085 2.138085 0.998618 31.217697 86.678939 0.620324 0.392321 -1.103187 0.024449 0.033886 0.009518 0.042855 0.047781 -0.068231 0.063930 0.020132 -0.049796 -0.122361 0.050968 0.071393 13.948736 13.602301 -4.619435 7.452776 10.812368 -6.389782 17.431539 0.000003 51 N 1.643882 3.228659 12.472976 -0.448137 46.080835 0.58755201E+03 0.14570220E+05 10.469258 7.833020 0.558778 2.167387 0.998615 30.451348 83.687992 0.630729 0.391601 -1.104662 -0.010239 0.021302 0.028613 0.037112 -0.057286 0.031985 0.002233 -0.154390 0.205340 -0.135102 0.057905 0.077197 12.174990 20.499501 4.301300 -3.458099 8.099605 -1.465655 7.925866 0.000002 52 N 0.204631 0.759351 14.179333 -0.467318 48.422312 0.62532010E+03 0.15806732E+05 10.967968 8.173548 0.324191 2.087405 0.997071 31.305669 87.886430 0.604806 0.400636 -1.094452 0.022517 0.035007 0.017091 0.044995 0.031879 -0.022303 0.090571 0.104280 -0.100645 -0.132347 0.054228 0.078119 12.858347 7.338798 -1.895136 1.422817 17.731451 -7.627571 13.504792 0.000000 53 N 4.549608 10.711669 10.677159 -0.470470 45.523689 0.62801768E+03 0.15847381E+05 10.388262 8.120990 0.467432 2.128253 0.998458 31.235158 86.811188 0.616372 0.393801 -1.102266 -0.002606 0.020750 0.008410 0.022540 0.008134 0.004129 0.100354 0.014980 -0.239532 -0.138696 0.045599 0.093097 11.564787 7.530219 1.219756 -1.650318 9.438428 -4.584809 17.725715 0.000000 54 N 4.555789 10.626667 13.983848 -0.466593 51.765541 0.62119577E+03 0.15634154E+05 11.377252 8.061568 0.501085 2.138085 0.998618 31.217700 86.678949 0.620324 0.392321 -1.103187 -0.024449 0.033886 -0.009518 0.042855 -0.047781 -0.068231 -0.063930 0.020132 -0.049796 -0.122361 0.050968 0.071393 13.948736 13.602301 4.619435 7.452776 10.812368 6.389782 17.431539 0.000002 55 N 1.665624 10.312159 12.376890 -0.448137 46.080826 0.58755193E+03 0.14570217E+05 10.469256 7.833019 0.558778 2.167387 0.998615 30.451350 83.687993 0.630729 0.391601 -1.104662 0.010239 0.021302 -0.028613 0.037112 0.057286 0.031985 -0.002233 -0.154389 0.205340 -0.135102 0.057905 0.077197 12.174987 20.499498 -4.301298 -3.458091 8.099603 1.465652 7.925861 0.000002 56 N 3.104875 7.842851 10.670532 -0.467318 48.422315 0.62532022E+03 0.15806735E+05 10.967969 8.173550 0.324190 2.087404 0.997071 31.305670 87.886436 0.604806 0.400636 -1.094452 -0.022517 0.035007 -0.017091 0.044995 -0.031879 -0.022303 -0.090571 0.104280 -0.100645 -0.132347 0.054228 0.078119 12.858347 7.338798 1.895136 1.422817 17.731452 7.627570 13.504792 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000144 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= 116214 The rms potential error without charges in kcal/mol is= 5.85491 The rms potential error with partial charges in kcal/mol is= 1.88088 The RRMSE value at monopole order= 0.32125 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.85861 The RRMSE value at monopole order with cloud penetration is= 0.31744 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.57432 The RRMSE value at dipole order= 0.26889 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.55436 The RRMSE value at dipole order with cloud penetration= 0.26548 ****************************************************** 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.