212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.268000 0.000000 0.000000 }, { 0.000000 15.721000 0.000000 }, { 0.000000 0.000000 16.017000 }] Cd 1.786068 0.303573 8.707482 0.925701 Cd 5.623875 14.696777 8.663115 0.942512 Cd 5.347932 8.164073 7.309518 0.925701 Cd 1.510125 6.836277 7.353885 0.942511 Cd 12.481932 15.417427 0.698982 0.925701 Cd 8.644125 1.024223 0.654615 0.942512 Cd 8.920068 7.556927 15.318018 0.925701 Cd 12.757875 8.884723 15.362385 0.942511 Cd 12.481932 15.417427 7.309518 0.925701 Cd 8.644125 1.024223 7.353885 0.942512 Cd 8.920068 7.556927 8.707482 0.925701 Cd 12.757875 8.884723 8.663115 0.942512 Cd 1.786068 0.303573 15.318018 0.925701 Cd 5.623875 14.696777 15.362385 0.942512 Cd 5.347932 8.164073 0.698982 0.925701 Cd 1.510125 6.836277 0.654615 0.942512 Cd 10.507241 0.579319 12.012750 1.163813 Cd 10.894759 8.439819 4.004250 1.163814 Cd 3.760759 15.141681 4.004250 1.163813 Cd 3.373241 7.281181 12.012750 1.163813 H 0.383809 3.505783 8.269577 0.095864 H 6.750191 11.366283 7.747423 0.095864 H 13.884191 12.215217 0.261077 0.095864 H 7.517809 4.354717 15.755923 0.095865 H 13.884191 12.215217 7.747423 0.095864 H 7.517809 4.354717 8.269577 0.095865 H 0.383809 3.505783 15.755923 0.095865 H 6.750191 11.366283 0.261077 0.095864 H 4.628539 13.920945 12.012750 0.090524 H 2.927794 0.295555 12.012750 0.082014 H 2.505461 6.060445 4.004250 0.090524 H 4.206206 8.156055 4.004250 0.082014 H 9.639461 1.800055 4.004250 0.090524 H 11.340206 15.425445 4.004250 0.082014 H 11.762539 9.660554 12.012750 0.090524 H 10.061794 7.564945 12.012750 0.082014 C 1.291254 3.524648 8.070966 0.201281 C 3.317310 2.886376 7.771448 -0.017823 C 3.230275 4.236809 7.467125 -0.017481 C 4.454470 1.955692 7.760236 0.545047 C 4.261852 5.219372 7.087522 0.551169 C 7.015576 15.661260 11.316011 -0.034493 C 7.867375 0.613119 10.290922 0.609873 C -0.008561 0.341146 11.312807 -0.027217 C 13.202180 0.326997 10.262092 0.616423 C 5.842746 11.385148 7.946034 0.201281 C 3.816690 10.746876 8.245552 -0.017822 C 3.903725 12.097309 8.549875 -0.017481 C 2.679530 9.816192 8.256763 0.545045 C 2.872148 13.079872 8.929477 0.551170 C 0.118424 7.800760 4.700989 -0.034493 C 13.534625 8.473619 5.726077 0.609873 C 7.142561 8.201646 4.704193 -0.027217 C 8.199820 8.187497 5.754908 0.616422 C 12.976746 12.196352 0.062466 0.201282 C 10.950690 12.834624 15.779948 -0.017822 C 11.037725 11.484191 15.475625 -0.017481 C 9.813530 13.765308 15.768737 0.545047 C 10.006148 10.501628 15.096022 0.551168 C 7.252424 0.059740 3.307510 -0.034493 C 6.400625 15.107881 2.282422 0.609873 C 0.008561 15.379854 3.304307 -0.027217 C 1.065820 15.394003 2.253592 0.616423 C 8.425254 4.335852 15.954534 0.201281 C 10.451310 4.974124 0.237052 -0.017823 C 10.364275 3.623690 0.541375 -0.017481 C 11.588470 5.904808 0.248263 0.545047 C 11.395852 2.641128 0.920977 0.551169 C 14.149576 7.920240 12.709489 -0.034493 C 0.733375 7.247381 13.734577 0.609873 C 7.125439 7.519354 12.712693 -0.027217 C 6.068180 7.533503 13.763408 0.616423 C 12.976746 12.196352 7.946034 0.201282 C 10.950690 12.834624 8.245552 -0.017822 C 11.037725 11.484191 8.549875 -0.017481 C 9.813530 13.765308 8.256763 0.545046 C 10.006148 10.501628 8.929477 0.551169 C 7.252424 0.059740 4.700989 -0.034490 C 6.400625 15.107881 5.726077 0.609872 C 0.008561 15.379854 4.704193 -0.027217 C 1.065820 15.394003 5.754908 0.616423 C 8.425254 4.335852 8.070966 0.201281 C 10.451310 4.974124 7.771448 -0.017823 C 10.364275 3.623690 7.467125 -0.017481 C 11.588470 5.904808 7.760236 0.545047 C 11.395852 2.641128 7.087522 0.551168 C 14.149576 7.920240 11.316011 -0.034490 C 0.733375 7.247381 10.290922 0.609872 C 7.125439 7.519354 11.312807 -0.027217 C 6.068180 7.533503 10.262092 0.616423 C 1.291254 3.524648 15.954534 0.201281 C 3.317310 2.886376 0.237052 -0.017823 C 3.230275 4.236809 0.541375 -0.017481 C 4.454470 1.955692 0.248263 0.545046 C 4.261852 5.219372 0.920977 0.551170 C 7.015576 15.661260 12.709489 -0.034490 C 7.867375 0.613119 13.734577 0.609872 C -0.008561 0.341146 12.712693 -0.027217 C 13.202180 0.326997 13.763408 0.616423 C 5.842746 11.385148 0.062466 0.201281 C 3.816690 10.746876 15.779948 -0.017822 C 3.903725 12.097309 15.475625 -0.017481 C 2.679530 9.816192 15.768737 0.545045 C 2.872148 13.079872 15.096022 0.551170 C 0.118424 7.800760 3.307510 -0.034490 C 13.534625 8.473619 2.282422 0.609872 C 7.142561 8.201646 3.304307 -0.027217 C 8.199820 8.187497 2.253592 0.616423 C 5.377609 14.472753 12.012750 0.174605 C 1.997520 0.322280 12.012750 0.180347 C 1.756391 6.612253 4.004250 0.174605 C 5.136480 8.182780 4.004250 0.180347 C 8.890391 1.248247 4.004250 0.174605 C 12.270480 15.398719 4.004250 0.180347 C 12.511609 9.108747 12.012750 0.174605 C 9.131520 7.538219 12.012750 0.180347 N 1.941875 4.636123 7.676948 -0.321045 N 2.078848 2.449332 8.144644 -0.321081 N 1.289827 0.342718 10.897967 -0.323643 N 5.958317 14.900364 10.888357 -0.322975 N 5.192125 12.496623 8.340052 -0.321045 N 5.055152 10.309832 7.872355 -0.321081 N 5.844173 8.203218 5.119033 -0.323643 N 1.175683 7.039864 5.128643 -0.322975 N 12.326125 11.084877 15.685448 -0.321045 N 12.189152 13.271668 0.136144 -0.321081 N 12.978173 15.378282 2.889467 -0.323643 N 8.309683 0.820636 2.879857 -0.322975 N 9.075875 3.224377 0.331552 -0.321045 N 9.212848 5.411168 15.880856 -0.321081 N 8.423827 7.517782 13.127533 -0.323643 N 13.092317 8.681136 13.137143 -0.322975 N 12.326125 11.084877 8.340052 -0.321045 N 12.189152 13.271668 7.872355 -0.321081 N 12.978173 15.378282 5.119033 -0.323643 N 8.309683 0.820636 5.128643 -0.322975 N 9.075875 3.224377 7.676948 -0.321045 N 9.212848 5.411168 8.144644 -0.321081 N 8.423827 7.517782 10.897967 -0.323643 N 13.092317 8.681136 10.888357 -0.322975 N 1.941875 4.636123 0.331552 -0.321045 N 2.078848 2.449332 15.880856 -0.321081 N 1.289827 0.342718 13.127533 -0.323643 N 5.958317 14.900364 13.137143 -0.322975 N 5.192125 12.496623 15.685448 -0.321045 N 5.055152 10.309832 0.136144 -0.321081 N 5.844173 8.203218 2.889467 -0.323643 N 1.175683 7.039864 2.879857 -0.322975 O 3.916566 6.400019 6.996226 -0.512076 O 5.444669 4.805910 6.901725 -0.353412 O 5.594483 2.369155 7.310159 -0.335514 O 4.261852 0.815920 8.189492 -0.501485 O 12.013656 0.135201 10.500745 -0.587436 O 13.630220 0.459053 9.083241 -0.543065 O 7.356581 0.628840 9.144105 -0.537686 O 8.970292 1.100470 10.527974 -0.577092 O 3.217434 14.260519 9.020774 -0.512077 O 1.689331 12.666410 9.115275 -0.353415 O 1.539517 10.229655 8.706841 -0.335509 O 2.872148 8.676420 7.827508 -0.501485 O 9.388344 7.995701 5.516255 -0.587436 O 7.771780 8.319553 6.933759 -0.543065 O 14.045419 8.489340 6.872895 -0.537686 O 12.431708 8.960970 5.489026 -0.577092 O 10.351434 9.320981 15.004726 -0.512076 O 8.823331 10.915090 14.910225 -0.353408 O 8.673517 13.351845 15.318659 -0.335516 O 10.006148 14.905080 0.180992 -0.501486 O 2.254344 15.585799 2.492245 -0.587436 O 0.637780 15.261947 1.074741 -0.543065 O 6.911419 15.092160 1.135605 -0.537685 O 5.297708 14.620530 2.519474 -0.577092 O 11.050566 1.460481 1.012274 -0.512076 O 12.578669 3.054590 1.106775 -0.353410 O 12.728483 5.491345 0.698341 -0.335515 O 11.395852 7.044580 15.836008 -0.501485 O 4.879656 7.725299 13.524755 -0.587436 O 6.496220 7.401447 14.942259 -0.543065 O 0.222581 7.231660 14.881395 -0.537686 O 1.836292 6.760030 13.497526 -0.577092 O 10.351434 9.320981 9.020774 -0.512076 O 8.823331 10.915090 9.115275 -0.353412 O 8.673517 13.351845 8.706841 -0.335511 O 10.006148 14.905080 7.827508 -0.501485 O 2.254344 15.585799 5.516255 -0.587436 O 0.637780 15.261947 6.933759 -0.543065 O 6.911419 15.092160 6.872895 -0.537686 O 5.297708 14.620530 5.489026 -0.577092 O 11.050566 1.460481 6.996226 -0.512076 O 12.578669 3.054590 6.901725 -0.353409 O 12.728483 5.491345 7.310159 -0.335515 O 11.395852 7.044580 8.189492 -0.501486 O 4.879656 7.725299 10.500745 -0.587436 O 6.496220 7.401447 9.083241 -0.543065 O 0.222581 7.231660 9.144105 -0.537685 O 1.836292 6.760030 10.527974 -0.577092 O 3.916566 6.400019 1.012274 -0.512076 O 5.444669 4.805910 1.106775 -0.353412 O 5.594483 2.369155 0.698341 -0.335513 O 4.261852 0.815920 15.836008 -0.501485 O 12.013656 0.135201 13.524755 -0.587436 O 13.630220 0.459053 14.942259 -0.543065 O 7.356581 0.628840 14.881395 -0.537686 O 8.970292 1.100470 13.497526 -0.577092 O 3.217434 14.260519 15.004726 -0.512077 O 1.689331 12.666410 14.910225 -0.353413 O 1.539517 10.229655 15.318659 -0.335511 O 2.872148 8.676420 0.180992 -0.501485 O 9.388344 7.995701 2.492245 -0.587436 O 7.771780 8.319553 1.074741 -0.543065 O 14.045419 8.489340 1.135605 -0.537686 O 12.431708 8.960970 2.519474 -0.577092 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 1.786068 0.303573 8.707482 0.925701 175.112784 0.44912835E+04 0.17149344E+06 23.232081 20.440119 0.961585 2.017500 0.997496 77.218287 204.875959 0.459834 0.348841 -1.227883 0.003018 -0.079393 -0.059049 0.098991 0.004113 0.026526 0.024312 0.166174 -0.179207 -0.082597 -0.034692 0.117290 25.896394 22.885915 0.000516 -2.470854 26.187318 -2.092884 28.615949 0.007941 2 Cd 5.623875 14.696777 8.663115 0.942512 187.091054 0.45917452E+04 0.17638689E+06 24.357686 20.759931 0.858470 1.987262 0.997862 77.308189 206.056740 0.453015 0.351970 -1.224554 0.004722 0.075916 -0.061017 0.097512 -0.036507 0.005357 -0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852864 25.099811 3.923423 1.707071 29.005624 0.288909 29.453157 0.009699 3 Cd 5.347932 8.164073 7.309518 0.925701 175.112826 0.44912848E+04 0.17149351E+06 23.232084 20.440122 0.961586 2.017500 0.997496 77.218298 204.876000 0.459834 0.348841 -1.227883 -0.003018 -0.079393 0.059049 0.098991 -0.004113 0.026526 -0.024312 0.166175 -0.179207 -0.082597 -0.034692 0.117290 25.896398 22.885917 -0.000517 -2.470853 26.187325 2.092883 28.615953 0.007941 4 Cd 1.510125 6.836277 7.353885 0.942511 187.091069 0.45917460E+04 0.17638692E+06 24.357687 20.759932 0.858471 1.987262 0.997862 77.308195 206.056759 0.453015 0.351970 -1.224554 -0.004723 0.075915 0.061017 0.097512 0.036507 0.005357 0.013098 0.192882 -0.204000 -0.080621 -0.056783 0.137403 27.852864 25.099811 -3.923420 1.707069 29.005624 -0.288907 29.453157 0.009699 5 Cd 12.481932 15.417427 0.698982 0.925701 175.112825 0.44912847E+04 0.17149350E+06 23.232084 20.440121 0.961586 2.017500 0.997496 77.218298 204.875995 0.459834 0.348841 -1.227883 -0.003018 0.079393 -0.059049 0.098991 0.004113 -0.026526 -0.024312 0.166174 -0.179207 -0.082597 -0.034692 0.117290 25.896398 22.885919 0.000515 2.470854 26.187320 2.092883 28.615955 0.007941 6 Cd 8.644125 1.024223 0.654615 0.942512 187.091049 0.45917458E+04 0.17638692E+06 24.357687 20.759933 0.858470 1.987262 0.997862 77.308194 206.056760 0.453015 0.351970 -1.224554 -0.004723 -0.075915 -0.061017 0.097512 -0.036507 -0.005357 0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852863 25.099809 3.923422 -1.707071 29.005622 -0.288908 29.453157 0.009700 7 Cd 8.920068 7.556927 15.318018 0.925701 175.112801 0.44912842E+04 0.17149348E+06 23.232083 20.440121 0.961585 2.017500 0.997496 77.218292 204.875982 0.459834 0.348841 -1.227883 0.003018 0.079393 0.059049 0.098991 -0.004114 -0.026526 0.024312 0.166174 -0.179207 -0.082597 -0.034692 0.117289 25.896396 22.885919 -0.000516 2.470852 26.187317 -2.092883 28.615952 0.007940 8 Cd 12.757875 8.884723 15.362385 0.942511 187.091052 0.45917453E+04 0.17638689E+06 24.357687 20.759932 0.858469 1.987261 0.997862 77.308188 206.056744 0.453015 0.351970 -1.224554 0.004722 -0.075916 0.061017 0.097512 0.036507 -0.005357 -0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852864 25.099807 -3.923422 -1.707070 29.005627 0.288908 29.453158 0.009699 9 Cd 12.481932 15.417427 7.309518 0.925701 175.112821 0.44912845E+04 0.17149349E+06 23.232084 20.440121 0.961586 2.017500 0.997496 77.218296 204.875994 0.459834 0.348841 -1.227883 -0.003018 0.079393 0.059049 0.098991 0.004113 0.026526 0.024312 0.166174 -0.179207 -0.082597 -0.034692 0.117290 25.896398 22.885918 0.000515 -2.470853 26.187323 -2.092882 28.615953 0.007940 10 Cd 8.644125 1.024223 7.353885 0.942512 187.091059 0.45917459E+04 0.17638692E+06 24.357688 20.759933 0.858470 1.987262 0.997862 77.308194 206.056761 0.453015 0.351970 -1.224554 -0.004723 -0.075915 0.061017 0.097512 -0.036507 0.005357 -0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852864 25.099809 3.923422 1.707069 29.005624 0.288906 29.453159 0.009700 11 Cd 8.920068 7.556927 8.707482 0.925701 175.112786 0.44912836E+04 0.17149345E+06 23.232081 20.440119 0.961586 2.017500 0.997496 77.218289 204.875965 0.459834 0.348841 -1.227883 0.003018 0.079393 -0.059049 0.098991 -0.004113 0.026526 -0.024312 0.166174 -0.179207 -0.082597 -0.034692 0.117289 25.896394 22.885916 -0.000516 -2.470853 26.187317 2.092883 28.615949 0.007941 12 Cd 12.757875 8.884723 8.663115 0.942512 187.091053 0.45917452E+04 0.17638689E+06 24.357687 20.759931 0.858469 1.987261 0.997862 77.308188 206.056741 0.453015 0.351970 -1.224554 0.004722 -0.075916 -0.061017 0.097512 0.036507 0.005357 0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852864 25.099809 -3.923423 1.707071 29.005625 -0.288909 29.453158 0.009699 13 Cd 1.786068 0.303573 15.318018 0.925701 175.112792 0.44912838E+04 0.17149346E+06 23.232082 20.440120 0.961585 2.017500 0.997496 77.218289 204.875969 0.459834 0.348841 -1.227883 0.003018 -0.079393 0.059049 0.098991 0.004113 -0.026526 -0.024312 0.166174 -0.179207 -0.082597 -0.034692 0.117290 25.896395 22.885916 0.000517 2.470853 26.187318 2.092885 28.615950 0.007941 14 Cd 5.623875 14.696777 15.362385 0.942512 187.091027 0.45917444E+04 0.17638684E+06 24.357683 20.759928 0.858471 1.987262 0.997862 77.308182 206.056710 0.453015 0.351970 -1.224554 0.004722 0.075916 0.061017 0.097512 -0.036507 -0.005357 0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852860 25.099808 3.923419 -1.707069 29.005620 -0.288907 29.453152 0.009700 15 Cd 5.347932 8.164073 0.698982 0.925701 175.112828 0.44912849E+04 0.17149351E+06 23.232084 20.440122 0.961586 2.017500 0.997496 77.218298 204.875998 0.459834 0.348841 -1.227883 -0.003018 -0.079393 -0.059049 0.098991 -0.004113 -0.026526 0.024312 0.166175 -0.179207 -0.082597 -0.034692 0.117290 25.896398 22.885918 -0.000517 2.470854 26.187322 -2.092884 28.615954 0.007941 16 Cd 1.510125 6.836277 0.654615 0.942512 187.091071 0.45917460E+04 0.17638692E+06 24.357688 20.759933 0.858470 1.987262 0.997862 77.308195 206.056762 0.453015 0.351970 -1.224554 -0.004723 0.075916 -0.061017 0.097512 0.036507 -0.005357 -0.013098 0.192882 -0.203999 -0.080621 -0.056783 0.137403 27.852865 25.099813 -3.923421 -1.707070 29.005625 0.288909 29.453158 0.009700 17 Cd 10.507241 0.579319 12.012750 1.163813 126.702849 0.25913712E+04 0.86556043E+05 18.841982 15.579372 1.018789 2.092976 0.999019 69.028931 173.371094 0.522080 0.351238 -1.221272 0.006355 0.012632 -0.000000 0.014141 0.040959 0.000000 0.000000 -0.372801 0.051646 -0.199455 0.017215 0.182240 21.231107 31.721166 -2.301329 0.000001 10.076189 -0.000001 21.895966 0.000163 18 Cd 10.894759 8.439819 4.004250 1.163814 126.702807 0.25913702E+04 0.86555998E+05 18.841977 15.579367 1.018789 2.092976 0.999019 69.028926 173.371066 0.522080 0.351238 -1.221272 -0.006355 0.012632 0.000000 0.014140 -0.040959 0.000000 -0.000000 -0.372801 0.051646 -0.199455 0.017215 0.182240 21.231101 31.721157 2.301329 -0.000001 10.076187 -0.000000 21.895960 0.000164 19 Cd 3.760759 15.141681 4.004250 1.163813 126.702834 0.25913708E+04 0.86556025E+05 18.841980 15.579370 1.018789 2.092976 0.999019 69.028929 173.371083 0.522080 0.351238 -1.221272 -0.006355 -0.012632 -0.000000 0.014141 0.040959 0.000000 0.000000 -0.372801 0.051646 -0.199455 0.017215 0.182240 21.231105 31.721163 -2.301329 -0.000001 10.076189 0.000000 21.895963 0.000163 20 Cd 3.373241 7.281181 12.012750 1.163813 126.702858 0.25913714E+04 0.86556050E+05 18.841983 15.579372 1.018789 2.092976 0.999019 69.028933 173.371101 0.522080 0.351238 -1.221272 0.006355 -0.012632 0.000000 0.014141 -0.040959 -0.000000 0.000000 -0.372801 0.051646 -0.199455 0.017215 0.182240 21.231108 31.721168 2.301330 0.000001 10.076190 0.000001 21.895966 0.000163 21 H 0.383809 3.505783 8.269577 0.095864 1.317940 0.91908806E+01 0.93144274E+02 1.964145 1.757283 -1.083972 2.361327 0.996618 3.617131 10.191776 0.479678 1.259962 -0.713755 -0.053368 0.000308 0.010178 0.054331 -0.001661 -0.012734 -0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056076 3.045657 0.050194 -0.221807 1.609195 -0.027362 1.513377 -0.000568 22 H 6.750191 11.366283 7.747423 0.095864 1.317941 0.91908865E+01 0.93144345E+02 1.964145 1.757283 -1.083973 2.361326 0.996618 3.617132 10.191778 0.479678 1.259961 -0.713755 0.053368 0.000308 -0.010178 0.054331 0.001661 -0.012734 0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056077 3.045657 -0.050194 -0.221807 1.609196 0.027362 1.513377 -0.000568 23 H 13.884191 12.215217 0.261077 0.095864 1.317941 0.91908818E+01 0.93144292E+02 1.964146 1.757283 -1.083973 2.361326 0.996618 3.617131 10.191777 0.479678 1.259962 -0.713755 0.053368 -0.000308 0.010178 0.054331 -0.001661 0.012734 0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056077 3.045657 0.050194 0.221807 1.609196 0.027362 1.513377 -0.000568 24 H 7.517809 4.354717 15.755923 0.095865 1.317940 0.91908811E+01 0.93144278E+02 1.964145 1.757282 -1.083972 2.361327 0.996618 3.617131 10.191775 0.479678 1.259961 -0.713755 -0.053368 -0.000308 -0.010178 0.054331 0.001661 0.012734 -0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056076 3.045656 -0.050194 0.221807 1.609195 -0.027362 1.513377 -0.000568 25 H 13.884191 12.215217 7.747423 0.095864 1.317940 0.91908816E+01 0.93144292E+02 1.964146 1.757283 -1.083973 2.361326 0.996618 3.617131 10.191778 0.479678 1.259962 -0.713755 0.053368 -0.000308 -0.010178 0.054331 -0.001661 -0.012734 -0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056077 3.045658 0.050194 -0.221807 1.609196 -0.027362 1.513377 -0.000568 26 H 7.517809 4.354717 8.269577 0.095865 1.317941 0.91908822E+01 0.93144296E+02 1.964145 1.757283 -1.083973 2.361326 0.996618 3.617131 10.191777 0.479678 1.259962 -0.713755 -0.053368 -0.000308 0.010178 0.054331 0.001661 -0.012734 0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056076 3.045657 -0.050194 -0.221807 1.609196 0.027362 1.513377 -0.000568 27 H 0.383809 3.505783 15.755923 0.095865 1.317940 0.91908810E+01 0.93144278E+02 1.964145 1.757282 -1.083972 2.361327 0.996618 3.617131 10.191776 0.479678 1.259961 -0.713755 -0.053368 0.000308 -0.010178 0.054331 -0.001661 0.012734 0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056076 3.045656 0.050194 0.221807 1.609195 0.027362 1.513377 -0.000568 28 H 6.750191 11.366283 0.261077 0.095864 1.317941 0.91908864E+01 0.93144345E+02 1.964146 1.757283 -1.083973 2.361326 0.996618 3.617132 10.191779 0.479678 1.259962 -0.713755 0.053368 0.000308 0.010178 0.054331 0.001661 0.012734 -0.004769 0.002430 -0.032477 -0.018629 0.005223 0.013406 2.056077 3.045657 -0.050194 0.221807 1.609196 -0.027362 1.513377 -0.000568 29 H 4.628539 13.920945 12.012750 0.090524 1.211180 0.85754713E+01 0.84941773E+02 1.828936 1.678953 -0.755949 2.516642 0.999583 3.395601 9.288791 0.501640 1.232680 -0.721667 -0.042915 -0.033536 0.000000 0.054464 0.020817 0.000000 0.000000 0.011250 0.015891 -0.024212 0.005297 0.018915 1.878761 2.274015 0.551953 -0.000000 1.824348 0.000000 1.537920 -0.000028 30 H 2.927794 0.295555 12.012750 0.082014 1.276657 0.88866306E+01 0.89084868E+02 1.909379 1.717401 -0.905004 2.438210 0.998377 3.553677 9.878221 0.490910 1.244622 -0.717722 0.049498 -0.000086 -0.000000 0.049498 0.005305 0.000000 0.000000 0.032528 0.027152 -0.021633 0.009051 0.012582 1.990373 2.984160 -0.130681 0.000000 1.440029 -0.000000 1.546930 -0.000036 31 H 2.505461 6.060445 4.004250 0.090524 1.211180 0.85754768E+01 0.84941842E+02 1.828937 1.678953 -0.755950 2.516642 0.999583 3.395602 9.288795 0.501640 1.232680 -0.721667 0.042915 -0.033536 -0.000000 0.054464 -0.020817 -0.000000 -0.000000 0.011250 0.015891 -0.024212 0.005297 0.018915 1.878762 2.274016 -0.551954 0.000000 1.824349 -0.000000 1.537921 -0.000028 32 H 4.206206 8.156055 4.004250 0.082014 1.276658 0.88866351E+01 0.89084920E+02 1.909379 1.717401 -0.905004 2.438210 0.998377 3.553678 9.878223 0.490910 1.244621 -0.717722 -0.049498 -0.000086 0.000000 0.049498 -0.005305 0.000000 0.000000 0.032528 0.027152 -0.021633 0.009051 0.012582 1.990373 2.984160 0.130681 0.000000 1.440029 0.000000 1.546930 -0.000036 33 H 9.639461 1.800055 4.004250 0.090524 1.211180 0.85754767E+01 0.84941839E+02 1.828936 1.678953 -0.755950 2.516642 0.999583 3.395602 9.288794 0.501640 1.232680 -0.721667 0.042915 0.033536 0.000000 0.054464 0.020817 0.000000 0.000000 0.011250 0.015891 -0.024212 0.005297 0.018915 1.878761 2.274015 0.551953 0.000000 1.824348 0.000000 1.537921 -0.000028 34 H 11.340206 15.425445 4.004250 0.082014 1.276657 0.88866310E+01 0.89084870E+02 1.909379 1.717400 -0.905004 2.438210 0.998377 3.553677 9.878220 0.490910 1.244621 -0.717722 -0.049498 0.000086 0.000000 0.049498 0.005305 -0.000000 -0.000000 0.032528 0.027152 -0.021633 0.009051 0.012582 1.990373 2.984160 -0.130681 0.000000 1.440029 -0.000000 1.546930 -0.000036 35 H 11.762539 9.660554 12.012750 0.090524 1.211179 0.85754681E+01 0.84941734E+02 1.828936 1.678953 -0.755949 2.516642 0.999583 3.395601 9.288791 0.501640 1.232680 -0.721667 -0.042915 0.033536 0.000000 0.054464 -0.020817 -0.000000 -0.000000 0.011250 0.015891 -0.024212 0.005297 0.018915 1.878761 2.274015 -0.551953 0.000000 1.824347 -0.000000 1.537920 -0.000028 36 H 10.061794 7.564945 12.012750 0.082014 1.276657 0.88866310E+01 0.89084870E+02 1.909379 1.717400 -0.905003 2.438210 0.998377 3.553677 9.878220 0.490910 1.244621 -0.717722 0.049498 0.000086 0.000000 0.049498 -0.005305 -0.000000 -0.000000 0.032528 0.027152 -0.021633 0.009051 0.012582 1.990373 2.984160 0.130681 0.000000 1.440029 0.000000 1.546930 -0.000036 37 C 1.291254 3.524648 8.070966 0.201281 25.135424 0.28985394E+03 0.62019212E+04 7.613589 5.768308 0.166106 2.082797 0.999667 25.020750 70.246048 0.664982 0.430476 -1.047873 0.046969 0.005142 -0.025141 0.053522 0.001842 0.008186 0.020756 0.042723 0.102711 -0.043989 0.002364 0.041625 8.592346 11.903761 -0.001868 -1.391679 9.484505 -1.049291 4.388773 0.005198 38 C 3.317310 2.886376 7.771448 -0.017823 39.757593 0.43572912E+03 0.10202758E+05 10.047071 6.907379 0.066559 2.005962 0.999521 28.032591 79.229181 0.637036 0.410621 -1.072855 -0.079531 -0.010299 0.016413 0.081858 0.004375 0.000070 0.005896 0.034037 0.025500 -0.022909 0.009424 0.013485 12.463247 13.871601 -4.976868 -0.681225 18.198530 -1.778391 5.319611 0.007331 39 C 3.230275 4.236809 7.467125 -0.017481 39.136597 0.43490971E+03 0.10179087E+05 9.953873 6.909370 0.129212 2.027832 0.999543 27.951569 78.990571 0.635751 0.411632 -1.072164 -0.074824 0.009274 0.016566 0.077195 0.001573 0.000799 0.009088 0.036342 0.032273 -0.025854 0.011770 0.014085 12.263140 12.456849 3.360626 -1.992216 18.567356 -3.169967 5.765215 0.008000 40 C 4.454470 1.955692 7.760236 0.545047 25.024712 0.26395127E+03 0.55429521E+04 7.850655 5.763908 -0.049978 2.032583 0.999457 22.948972 64.813379 0.617941 0.472000 -1.019240 0.045359 -0.052512 0.010011 0.070108 0.019389 0.036109 0.042763 0.002586 0.217599 -0.056538 -0.042855 0.099392 9.150250 10.713045 -2.117588 -0.945668 11.846985 -1.712312 4.890719 -0.006550 41 C 4.261852 5.219372 7.087522 0.551169 24.534800 0.25765245E+03 0.53778562E+04 7.749132 5.700531 -0.010756 2.048026 0.999553 22.750714 64.048595 0.620445 0.472963 -1.018767 0.029861 0.055723 -0.017817 0.065683 -0.007793 0.032280 0.019519 0.005968 0.298819 -0.065751 -0.042565 0.108316 8.977082 9.956855 0.746064 -1.118972 12.443489 -1.272965 4.530902 -0.004756 42 C 7.015576 15.661260 11.316011 -0.034493 40.555921 0.45545057E+03 0.10779693E+05 10.169551 7.058568 0.076946 2.004741 0.999584 28.466853 80.803396 0.630838 0.410226 -1.073464 -0.079987 -0.044295 -0.006474 0.091662 0.004908 0.003158 -0.001427 -0.021185 -0.078457 -0.026573 0.001813 0.024761 12.521617 10.609512 3.542260 -3.406105 7.210340 -2.441363 19.744999 0.001130 43 C 7.867375 0.613119 10.290922 0.609873 23.692688 0.24513746E+03 0.50749324E+04 7.662779 5.613645 -0.115271 2.019306 0.999497 22.583138 64.205251 0.613725 0.482072 -1.009607 0.028529 0.054416 -0.059033 0.085205 -0.055937 -0.011070 0.042787 -0.113655 -0.172863 -0.070200 -0.049195 0.119395 8.897908 9.807885 2.301513 0.013785 5.380139 -1.377697 11.505699 0.000155 44 C -0.008561 0.341146 11.312807 -0.027217 39.941661 0.44510548E+03 0.10468070E+05 10.064056 6.977951 0.119931 2.023255 0.999615 28.134567 79.447055 0.634861 0.410227 -1.074124 0.086896 -0.013660 0.000842 0.087967 0.017393 -0.002440 -0.009078 0.009817 -0.077025 -0.028066 -0.003817 0.031883 12.331048 13.146588 0.108304 4.406364 4.811935 0.076781 19.034621 0.000229 45 C 13.202180 0.326997 10.262092 0.616423 23.690845 0.23995528E+03 0.49268289E+04 7.584815 5.505942 -0.001964 2.056759 0.999204 22.212870 62.297678 0.629658 0.473766 -1.016957 -0.049228 -0.012433 -0.066363 0.083559 -0.018182 -0.009185 -0.000273 -0.163138 -0.194060 -0.069326 -0.046592 0.115917 8.806518 11.155726 0.685429 0.856207 4.075805 -0.228678 11.188022 -0.000038 46 C 5.842746 11.385148 7.946034 0.201281 25.135429 0.28985401E+03 0.62019230E+04 7.613589 5.768308 0.166107 2.082797 0.999667 25.020755 70.246059 0.664982 0.430476 -1.047873 -0.046969 0.005142 0.025141 0.053522 -0.001842 0.008186 -0.020756 0.042723 0.102711 -0.043989 0.002364 0.041625 8.592346 11.903760 0.001868 -1.391677 9.484506 1.049293 4.388773 0.005199 47 C 3.816690 10.746876 8.245552 -0.017822 39.757582 0.43572897E+03 0.10202754E+05 10.047072 6.907380 0.066556 2.005961 0.999521 28.032581 79.229165 0.637036 0.410621 -1.072855 0.079531 -0.010300 -0.016413 0.081857 -0.004375 0.000070 -0.005896 0.034037 0.025501 -0.022909 0.009424 0.013485 12.463249 13.871597 4.976868 -0.681225 18.198537 1.778394 5.319612 0.007331 48 C 3.903725 12.097309 8.549875 -0.017481 39.136612 0.43490982E+03 0.10179090E+05 9.953874 6.909369 0.129214 2.027833 0.999543 27.951576 78.990585 0.635752 0.411632 -1.072164 0.074824 0.009274 -0.016566 0.077195 -0.001573 0.000799 -0.009088 0.036342 0.032272 -0.025854 0.011770 0.014084 12.263141 12.456851 -3.360628 -1.992216 18.567357 3.169968 5.765215 0.008000 49 C 2.679530 9.816192 8.256763 0.545045 25.024715 0.26395131E+03 0.55429535E+04 7.850658 5.763910 -0.049985 2.032581 0.999457 22.948971 64.813388 0.617941 0.472000 -1.019240 -0.045359 -0.052512 -0.010011 0.070108 -0.019388 0.036109 -0.042763 0.002587 0.217598 -0.056537 -0.042855 0.099392 9.150253 10.713045 2.117590 -0.945667 11.846995 1.712314 4.890720 -0.006551 50 C 2.872148 13.079872 8.929477 0.551170 24.534790 0.25765230E+03 0.53778522E+04 7.749129 5.700528 -0.010751 2.048028 0.999553 22.750709 64.048571 0.620446 0.472963 -1.018767 -0.029861 0.055723 0.017817 0.065683 0.007793 0.032280 -0.019519 0.005968 0.298820 -0.065751 -0.042565 0.108316 8.977079 9.956852 -0.746066 -1.118972 12.443484 1.272965 4.530900 -0.004755 51 C 0.118424 7.800760 4.700989 -0.034493 40.555919 0.45545056E+03 0.10779692E+05 10.169551 7.058568 0.076946 2.004741 0.999584 28.466847 80.803373 0.630838 0.410226 -1.073464 0.079987 -0.044295 0.006474 0.091662 -0.004908 0.003158 0.001427 -0.021185 -0.078457 -0.026574 0.001813 0.024761 12.521616 10.609517 -3.542264 -3.406109 7.210341 2.441365 19.744989 0.001131 52 C 13.534625 8.473619 5.726077 0.609873 23.692690 0.24513749E+03 0.50749331E+04 7.662779 5.613646 -0.115271 2.019306 0.999497 22.583135 64.205240 0.613725 0.482072 -1.009607 -0.028529 0.054416 0.059033 0.085205 0.055937 -0.011070 -0.042787 -0.113655 -0.172863 -0.070200 -0.049195 0.119395 8.897908 9.807890 -2.301516 0.013777 5.380141 1.377700 11.505694 0.000155 53 C 7.142561 8.201646 4.704193 -0.027217 39.941665 0.44510552E+03 0.10468071E+05 10.064057 6.977951 0.119931 2.023255 0.999615 28.134569 79.447062 0.634861 0.410227 -1.074124 -0.086896 -0.013660 -0.000842 0.087967 -0.017393 -0.002440 0.009078 0.009817 -0.077025 -0.028066 -0.003817 0.031883 12.331049 13.146589 -0.108304 4.406365 4.811935 -0.076781 19.034622 0.000229 54 C 8.199820 8.187497 5.754908 0.616422 23.690848 0.23995531E+03 0.49268296E+04 7.584815 5.505942 -0.001964 2.056759 0.999204 22.212872 62.297682 0.629658 0.473766 -1.016957 0.049228 -0.012433 0.066363 0.083559 0.018182 -0.009185 0.000273 -0.163138 -0.194060 -0.069325 -0.046592 0.115917 8.806518 11.155727 -0.685429 0.856207 4.075805 0.228678 11.188023 -0.000038 55 C 12.976746 12.196352 0.062466 0.201282 25.135427 0.28985400E+03 0.62019226E+04 7.613589 5.768308 0.166107 2.082798 0.999667 25.020754 70.246054 0.664983 0.430476 -1.047873 -0.046969 -0.005142 -0.025141 0.053522 0.001842 -0.008186 -0.020756 0.042723 0.102710 -0.043989 0.002364 0.041625 8.592345 11.903760 -0.001868 1.391678 9.484504 1.049291 4.388773 0.005199 56 C 10.950690 12.834624 15.779948 -0.017822 39.757580 0.43572892E+03 0.10202752E+05 10.047071 6.907379 0.066557 2.005962 0.999521 28.032581 79.229160 0.637036 0.410621 -1.072855 0.079531 0.010300 0.016413 0.081858 0.004375 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24.889099 62.238512 0.779289 0.354908 -1.145367 0.034916 -0.009284 0.007140 0.036828 0.034166 -0.001060 -0.013825 -0.022421 -0.113264 -0.041371 -0.014961 0.056332 7.371021 10.759856 1.731037 0.560906 6.817353 -0.038689 4.535853 0.381033 207 O 1.539517 10.229655 15.318659 -0.335511 29.157936 0.44651319E+03 0.10220617E+05 7.538406 6.593492 0.778894 2.343267 0.996789 25.033265 63.670513 0.732884 0.365114 -1.137122 0.029079 0.000028 0.021093 0.035924 -0.011548 0.019052 -0.035983 -0.049953 -0.172575 -0.071231 0.002578 0.068653 8.010048 11.477896 -0.818228 1.672351 7.165342 -0.667351 5.386905 0.430527 208 O 2.872148 8.676420 0.180992 -0.501485 40.631601 0.57573941E+03 0.14142459E+05 9.599882 7.602174 -0.125256 2.025779 0.993433 27.486918 74.107915 0.662409 0.376427 -1.120561 -0.014504 0.020806 -0.009363 0.027036 -0.026707 -0.005922 -0.011393 -0.067253 0.057452 -0.053730 0.015967 0.037763 11.193119 8.658812 1.089480 -0.017304 18.064047 -3.684028 6.856497 0.060623 209 O 9.388344 7.995701 2.492245 -0.587436 37.673949 0.53908591E+03 0.12966149E+05 8.856748 7.169185 0.510681 2.206750 0.997752 27.868225 73.236746 0.712263 0.357530 -1.140333 -0.035226 -0.017594 -0.031819 0.050625 0.005681 0.038882 0.001820 -0.024231 -0.219560 -0.086775 0.035395 0.051380 9.776218 15.870094 -0.751426 2.694512 5.242427 0.187516 8.216133 0.000221 210 O 7.771780 8.319553 1.074741 -0.543065 41.132892 0.59481794E+03 0.14692108E+05 9.584838 7.636883 0.015833 2.067218 0.994793 27.661073 74.146302 0.674414 0.367688 -1.130119 0.014958 -0.001201 0.013433 0.020140 0.005139 0.032486 0.006504 -0.052700 0.072859 -0.052349 0.011844 0.040505 11.088975 9.078950 -0.593361 1.606874 5.954201 -0.232717 18.233775 0.001095 211 O 14.045419 8.489340 1.135605 -0.537686 43.858007 0.62283184E+03 0.15623048E+05 10.135922 7.902369 -0.322472 1.949428 0.994536 28.336707 77.529036 0.649436 0.375989 -1.119444 -0.009332 0.013518 0.014525 0.021927 0.020914 -0.018007 0.033731 -0.043399 0.077055 -0.054883 0.002824 0.052059 12.006826 9.723038 -0.685992 -2.977473 6.963440 -1.193406 19.333999 0.005438 212 O 12.431708 8.960970 2.519474 -0.577092 34.875483 0.51660095E+03 0.12306598E+05 8.422650 7.018483 0.394989 2.170483 0.997308 27.782776 72.911839 0.719053 0.357571 -1.139105 0.041015 0.020699 -0.025056 0.052331 0.024272 -0.026859 0.039042 0.021065 -0.211066 -0.092531 0.030882 0.061649 9.161089 13.329267 -2.172882 -2.584246 6.127144 0.122825 8.026856 0.000778 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.854725 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= 96164 The rms potential error without charges in kcal/mol is= 7.29400 The rms potential error with partial charges in kcal/mol is= 1.07129 The RRMSE value at monopole order= 0.14687 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.05935 The RRMSE value at monopole order with cloud penetration is= 0.14524 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54386 The RRMSE value at dipole order= 0.07456 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53552 The RRMSE value at dipole order with cloud penetration= 0.07342 ****************************************************** 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.