304 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.217000 0.000000 0.000000 }, { 6.608518 21.029269 0.000000 }, { 6.608445 5.415461 20.320037 }] Al 5.010305 5.289272 0.005486 1.731397 Al 1.708500 5.277247 0.000610 1.732525 Al 11.618805 5.289272 0.005486 1.731397 Al 8.317000 5.277247 0.000610 1.732525 Al 8.314564 15.803906 0.005486 1.731397 Al 5.012759 15.791882 0.000610 1.732525 Al 14.923064 15.803906 0.005486 1.731397 Al 11.621259 15.791882 0.000610 1.732525 Al 8.314527 7.997002 10.165505 1.731397 Al 5.012723 7.984978 10.160628 1.732525 Al 14.923027 7.997002 10.165505 1.731397 Al 11.621223 7.984978 10.160628 1.732525 Al 11.618786 18.511637 10.165505 1.731397 Al 8.316982 18.499612 10.160628 1.732525 Al 18.227286 18.511637 10.165505 1.731397 Al 14.925482 18.499612 10.160628 1.732525 C 1.239755 0.732886 0.056083 -0.091951 C 5.447908 6.373860 4.423875 -0.093267 C 5.445723 6.820280 5.757276 -0.093452 C 7.848302 12.555617 10.083818 -0.094278 C 12.049656 12.553473 10.085241 -0.093704 C 7.855777 6.822857 5.757479 -0.093081 C 7.855516 6.371662 4.425094 -0.093933 C 5.440118 0.733918 0.053645 -0.094086 C 6.645178 1.458978 0.117450 -0.031449 C 6.653374 2.959822 0.156058 0.638959 C 6.652970 6.148450 3.731165 -0.032124 C 6.652775 5.758008 2.281127 0.639096 C 6.651112 7.046585 6.450189 -0.031247 C 6.653818 7.464940 7.892912 0.638261 C 6.647471 11.825510 10.020013 -0.031884 C 6.660422 10.319577 9.996239 0.638774 C 7.848255 0.732886 0.056083 -0.091951 C 12.056408 6.373860 4.423875 -0.093267 C 12.054223 6.820280 5.757276 -0.093452 C 14.456802 12.555617 10.083818 -0.094278 C 18.658156 12.553473 10.085241 -0.093704 C 14.464277 6.822857 5.757479 -0.093081 C 14.464016 6.371662 4.425094 -0.093933 C 12.048618 0.733918 0.053645 -0.094086 C 13.253678 1.458978 0.117450 -0.031449 C 13.261874 2.959822 0.156058 0.638959 C 13.261470 6.148450 3.731165 -0.032124 C 13.261275 5.758008 2.281127 0.639096 C 13.259612 7.046585 6.450189 -0.031247 C 13.262318 7.464940 7.892912 0.638261 C 13.255971 11.825510 10.020013 -0.031884 C 13.268922 10.319577 9.996239 0.638774 C 4.544014 11.247520 0.056083 -0.091951 C 8.752167 16.888495 4.423875 -0.093267 C 8.749982 17.334914 5.757276 -0.093452 C 11.152561 23.070252 10.083818 -0.094278 C 15.353915 23.068107 10.085241 -0.093704 C 11.160036 17.337492 5.757479 -0.093081 C 11.159775 16.886296 4.425094 -0.093932 C 8.744377 11.248553 0.053645 -0.094086 C 9.949437 11.973613 0.117450 -0.031449 C 9.957633 13.474457 0.156058 0.638959 C 9.957229 16.663085 3.731165 -0.032124 C 9.957034 16.272642 2.281127 0.639096 C 9.955371 17.561219 6.450189 -0.031247 C 9.958077 17.979574 7.892912 0.638261 C 9.951730 22.340145 10.020013 -0.031884 C 9.964681 20.834211 9.996239 0.638774 C 11.152514 11.247520 0.056083 -0.091951 C 15.360667 16.888495 4.423875 -0.093267 C 15.358482 17.334914 5.757276 -0.093452 C 17.761061 23.070252 10.083818 -0.094278 C 21.962415 23.068107 10.085241 -0.093704 C 17.768536 17.337492 5.757479 -0.093081 C 17.768275 16.886296 4.425094 -0.093933 C 15.352877 11.248553 0.053645 -0.094086 C 16.557937 11.973613 0.117450 -0.031449 C 16.566133 13.474457 0.156058 0.638959 C 16.565729 16.663085 3.731165 -0.032124 C 16.565534 16.272642 2.281127 0.639096 C 16.563871 17.561219 6.450189 -0.031247 C 16.566577 17.979574 7.892912 0.638261 C 16.560230 22.340145 10.020013 -0.031884 C 16.573181 20.834211 9.996239 0.638774 C 4.543978 3.440616 10.216102 -0.091951 C 8.752130 9.081591 14.583894 -0.093267 C 8.749946 9.528010 15.917295 -0.093451 C 11.152524 15.263348 20.243837 -0.094278 C 15.353878 15.261203 20.245259 -0.093704 C 11.160000 9.530588 15.917498 -0.093081 C 11.159739 9.079392 14.585113 -0.093933 C 8.744340 3.441649 10.213663 -0.094086 C 9.949401 4.166709 10.277468 -0.031449 C 9.957596 5.667553 10.316076 0.638959 C 9.957192 8.856181 13.891184 -0.032124 C 9.956998 8.465738 12.441146 0.639096 C 9.955334 9.754315 16.610208 -0.031247 C 9.958040 10.172670 18.052930 0.638261 C 9.951693 14.533241 20.180032 -0.031884 C 9.964645 13.027307 20.156258 0.638774 C 11.152478 3.440616 10.216102 -0.091951 C 15.360630 9.081591 14.583894 -0.093267 C 15.358446 9.528010 15.917295 -0.093451 C 17.761024 15.263348 20.243837 -0.094278 C 21.962378 15.261203 20.245259 -0.093704 C 17.768500 9.530588 15.917498 -0.093081 C 17.768239 9.079392 14.585113 -0.093933 C 15.352840 3.441649 10.213663 -0.094086 C 16.557901 4.166709 10.277468 -0.031449 C 16.566096 5.667553 10.316076 0.638959 C 16.565692 8.856181 13.891184 -0.032124 C 16.565498 8.465738 12.441146 0.639096 C 16.563834 9.754315 16.610208 -0.031247 C 16.566540 10.172670 18.052930 0.638261 C 16.560193 14.533241 20.180032 -0.031884 C 16.573145 13.027307 20.156258 0.638774 C 7.848237 13.955251 10.216102 -0.091951 C 12.056389 19.596225 14.583894 -0.093267 C 12.054205 20.042645 15.917295 -0.093451 C 14.456783 25.777982 20.243837 -0.094278 C 18.658137 25.775838 20.245259 -0.093704 C 14.464259 20.045222 15.917498 -0.093081 C 14.463998 19.594027 14.585113 -0.093933 C 12.048599 13.956283 10.213663 -0.094086 C 13.253660 14.681343 10.277468 -0.031449 C 13.261855 16.182187 10.316076 0.638959 C 13.261451 19.370815 13.891184 -0.032124 C 13.261257 18.980373 12.441146 0.639096 C 13.259593 20.268950 16.610208 -0.031247 C 13.262299 20.687305 18.052930 0.638261 C 13.255952 25.047875 20.180032 -0.031884 C 13.268904 23.541942 20.156258 0.638774 C 14.456737 13.955251 10.216102 -0.091951 C 18.664889 19.596225 14.583894 -0.093267 C 18.662705 20.042645 15.917295 -0.093452 C 21.065283 25.777982 20.243837 -0.094278 C 25.266637 25.775838 20.245259 -0.093704 C 21.072759 20.045222 15.917498 -0.093081 C 21.072498 19.594027 14.585113 -0.093933 C 18.657099 13.956283 10.213663 -0.094086 C 19.862160 14.681343 10.277468 -0.031449 C 19.870355 16.182187 10.316076 0.638959 C 19.869951 19.370815 13.891184 -0.032124 C 19.869757 18.980373 12.441146 0.639096 C 19.868093 20.268950 16.610208 -0.031247 C 19.870799 20.687305 18.052930 0.638261 C 19.864452 25.047875 20.180032 -0.031884 C 19.877404 23.541942 20.156258 0.638774 O 5.521338 3.579549 0.155245 -0.602183 O 7.788117 5.606724 1.682702 -0.603099 O 7.787967 7.633273 8.486663 -0.601872 O 5.527394 9.697445 10.005383 -0.603287 O 7.802238 9.712139 10.015543 -0.602125 O 5.516824 7.614124 8.485038 -0.600287 O 5.516643 5.620533 1.687173 -0.600871 O 1.183717 3.567229 0.132690 -0.601943 O 9.969232 8.449833 9.607110 -1.054944 O 3.358640 4.893247 0.601067 -1.057298 O 12.129838 3.579549 0.155245 -0.602183 O 14.396617 5.606724 1.682702 -0.603099 O 14.396467 7.633273 8.486663 -0.601873 O 12.135894 9.697445 10.005383 -0.603287 O 14.410738 9.712139 10.015543 -0.602125 O 12.125324 7.614124 8.485038 -0.600287 O 12.125143 5.620533 1.687173 -0.600871 O 7.792217 3.567229 0.132690 -0.601943 O 16.577732 8.449833 9.607110 -1.054944 O 9.967140 4.893247 0.601067 -1.057298 O 8.825597 14.094183 0.155245 -0.602183 O 11.092376 16.121358 1.682702 -0.603099 O 11.092226 18.147908 8.486663 -0.601873 O 8.831653 20.212079 10.005383 -0.603287 O 11.106497 20.226774 10.015543 -0.602126 O 8.821083 18.128759 8.485038 -0.600287 O 8.820902 16.135167 1.687173 -0.600871 O 4.487976 14.081863 0.132690 -0.601943 O 13.273491 18.964467 9.607110 -1.054944 O 6.662899 15.407881 0.601067 -1.057298 O 15.434097 14.094183 0.155245 -0.602183 O 17.700876 16.121358 1.682702 -0.603099 O 17.700726 18.147908 8.486663 -0.601873 O 15.440153 20.212079 10.005383 -0.603287 O 17.714997 20.226774 10.015543 -0.602125 O 15.429583 18.128759 8.485038 -0.600287 O 15.429402 16.135167 1.687173 -0.600871 O 11.096476 14.081863 0.132690 -0.601943 O 19.881991 18.964467 9.607110 -1.054944 O 13.271399 15.407881 0.601067 -1.057298 O 8.825561 6.287279 10.315264 -0.602183 O 11.092340 8.314454 11.842721 -0.603099 O 11.092189 10.341004 18.646682 -0.601873 O 8.831617 12.405175 20.165402 -0.603287 O 11.106461 12.419870 20.175562 -0.602125 O 8.821046 10.321855 18.645056 -0.600287 O 8.820866 8.328263 11.847191 -0.600871 O 4.487940 6.274959 10.292708 -0.601943 O 13.273454 11.157563 19.767129 -1.054944 O 6.662863 7.600977 10.761085 -1.057298 O 15.434061 6.287279 10.315264 -0.602183 O 17.700840 8.314454 11.842721 -0.603099 O 17.700689 10.341004 18.646682 -0.601873 O 15.440117 12.405175 20.165402 -0.603287 O 17.714961 12.419870 20.175562 -0.602125 O 15.429546 10.321855 18.645056 -0.600287 O 15.429366 8.328263 11.847191 -0.600871 O 11.096440 6.274959 10.292708 -0.601943 O 19.881954 11.157563 19.767129 -1.054944 O 13.271363 7.600977 10.761085 -1.057298 O 12.129820 16.801914 10.315264 -0.602183 O 14.396599 18.829089 11.842721 -0.603099 O 14.396448 20.855638 18.646682 -0.601873 O 12.135876 22.919810 20.165402 -0.603288 O 14.410720 22.934504 20.175562 -0.602125 O 12.125305 20.836489 18.645056 -0.600287 O 12.125125 18.842898 11.847191 -0.600871 O 7.792199 16.789594 10.292708 -0.601943 O 16.577713 21.672198 19.767129 -1.054944 O 9.967122 18.115612 10.761085 -1.057298 O 18.738320 16.801914 10.315264 -0.602183 O 21.005099 18.829089 11.842721 -0.603099 O 21.004948 20.855638 18.646682 -0.601873 O 18.744376 22.919810 20.165402 -0.603288 O 21.019220 22.934504 20.175562 -0.602125 O 18.733805 20.836489 18.645056 -0.600287 O 18.733625 18.842898 11.847191 -0.600871 O 14.400699 16.789594 10.292708 -0.601943 O 23.186213 21.672198 19.767129 -1.054944 O 16.575622 18.115612 10.761085 -1.057298 H 2.187943 1.246214 0.110541 0.111406 H 4.502034 6.221277 3.928676 0.110487 H 4.494296 6.997251 6.238251 0.112018 H 8.794837 12.040539 10.054354 0.110593 H 11.101930 12.039321 10.060044 0.110804 H 8.802642 7.006686 6.241299 0.112223 H 8.800401 6.215707 3.929082 0.110239 H 4.493781 1.251631 0.104039 0.112495 H 9.971151 9.010957 8.953212 0.446424 H 3.359034 4.445214 1.336855 0.446667 H 8.796443 1.246214 0.110541 0.111405 H 11.110534 6.221277 3.928676 0.110487 H 11.102796 6.997251 6.238251 0.112018 H 15.403337 12.040539 10.054354 0.110593 H 17.710430 12.039321 10.060044 0.110804 H 15.411142 7.006686 6.241299 0.112223 H 15.408901 6.215707 3.929082 0.110239 H 11.102281 1.251631 0.104039 0.112495 H 16.579651 9.010957 8.953212 0.446424 H 9.967534 4.445214 1.336855 0.446666 H 5.492202 11.760848 0.110541 0.111405 H 7.806293 16.735911 3.928676 0.110487 H 7.798555 17.511886 6.238251 0.112018 H 12.099096 22.555173 10.054354 0.110593 H 14.406189 22.553956 10.060044 0.110804 H 12.106901 17.521320 6.241299 0.112223 H 12.104660 16.730342 3.929082 0.110239 H 7.798040 11.766265 0.104039 0.112495 H 13.275410 19.525591 8.953212 0.446424 H 6.663293 14.959849 1.336855 0.446667 H 12.100702 11.760848 0.110541 0.111405 H 14.414793 16.735911 3.928676 0.110487 H 14.407055 17.511886 6.238251 0.112018 H 18.707596 22.555173 10.054354 0.110593 H 21.014689 22.553956 10.060044 0.110804 H 18.715401 17.521320 6.241299 0.112223 H 18.713160 16.730342 3.929082 0.110239 H 14.406540 11.766265 0.104039 0.112495 H 19.883910 19.525591 8.953212 0.446424 H 13.271793 14.959849 1.336855 0.446666 H 5.492165 3.953944 10.270560 0.111406 H 7.806257 8.929007 14.088694 0.110487 H 7.798519 9.704982 16.398270 0.112018 H 12.099059 14.748269 20.214373 0.110593 H 14.406153 14.747052 20.220062 0.110804 H 12.106864 9.714416 16.401318 0.112223 H 12.104624 8.923438 14.089101 0.110239 H 7.798003 3.959361 10.264057 0.112495 H 13.275373 11.718687 19.113230 0.446424 H 6.663257 7.152945 11.496874 0.446667 H 12.100665 3.953944 10.270560 0.111406 H 14.414757 8.929007 14.088694 0.110487 H 14.407019 9.704982 16.398270 0.112018 H 18.707559 14.748269 20.214373 0.110593 H 21.014653 14.747052 20.220062 0.110804 H 18.715364 9.714416 16.401318 0.112223 H 18.713124 8.923438 14.089101 0.110239 H 14.406503 3.959361 10.264057 0.112495 H 19.883873 11.718687 19.113230 0.446424 H 13.271757 7.152945 11.496874 0.446666 H 8.796424 14.468579 10.270560 0.111405 H 11.110516 19.443642 14.088694 0.110487 H 11.102778 20.219616 16.398270 0.112018 H 15.403318 25.262904 20.214373 0.110593 H 17.710412 25.261686 20.220062 0.110804 H 15.411123 20.229051 16.401318 0.112223 H 15.408883 19.438072 14.089101 0.110239 H 11.102262 14.473996 10.264057 0.112495 H 16.579632 22.233322 19.113230 0.446424 H 9.967516 17.667579 11.496874 0.446667 H 15.404924 14.468579 10.270560 0.111405 H 17.719016 19.443642 14.088694 0.110487 H 17.711278 20.219616 16.398270 0.112018 H 22.011818 25.262904 20.214373 0.110593 H 24.318912 25.261686 20.220062 0.110804 H 22.019623 20.229051 16.401318 0.112223 H 22.017383 19.438072 14.089101 0.110239 H 17.710762 14.473996 10.264057 0.112495 H 23.188132 22.233322 19.113230 0.446425 H 16.576016 17.667579 11.496874 0.446667 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 Al 5.010305 5.289272 0.005486 1.731397 38.108214 0.40996489E+03 0.97868282E+04 12.776681 8.785394 -0.563851 1.794996 0.999318 27.294618 87.203052 0.363416 0.706004 -0.905082 -0.000738 0.000451 0.000444 0.000972 0.022381 -0.029536 -0.002552 0.006475 -0.003278 -0.034806 -0.004564 0.039370 17.923816 24.063590 -2.755701 3.629874 15.269893 1.579057 14.437965 0.000001 2 Al 1.708500 5.277247 0.000610 1.732525 38.156933 0.40951798E+03 0.97728177E+04 12.773548 8.772810 -0.560661 1.796242 0.999310 27.262273 87.065143 0.364186 0.704751 -0.905547 -0.000506 0.001020 0.000816 0.001401 -0.022148 0.029967 -0.002510 0.005584 -0.005766 -0.035177 -0.004259 0.039436 17.926524 24.104674 2.770097 -3.593792 15.245646 1.610981 14.429254 0.000001 3 Al 11.618805 5.289272 0.005486 1.731397 38.108215 0.40996491E+03 0.97868286E+04 12.776681 8.785394 -0.563851 1.794996 0.999318 27.294618 87.203051 0.363416 0.706004 -0.905082 -0.000738 0.000451 0.000444 0.000972 0.022381 -0.029536 -0.002552 0.006475 -0.003278 -0.034806 -0.004565 0.039370 17.923816 24.063590 -2.755701 3.629874 15.269893 1.579057 14.437964 0.000001 4 Al 8.317000 5.277247 0.000610 1.732525 38.156931 0.40951797E+03 0.97728175E+04 12.773547 8.772810 -0.560661 1.796242 0.999310 27.262273 87.065143 0.364186 0.704751 -0.905547 -0.000506 0.001020 0.000816 0.001401 -0.022148 0.029967 -0.002510 0.005584 -0.005765 -0.035177 -0.004259 0.039436 17.926524 24.104673 2.770097 -3.593791 15.245645 1.610981 14.429254 0.000001 5 Al 8.314564 15.803906 0.005486 1.731397 38.108209 0.40996486E+03 0.97868274E+04 12.776680 8.785394 -0.563851 1.794997 0.999318 27.294617 87.203050 0.363416 0.706004 -0.905082 -0.000738 0.000451 0.000444 0.000972 0.022381 -0.029536 -0.002552 0.006475 -0.003278 -0.034806 -0.004565 0.039371 17.923814 24.063583 -2.755700 3.629875 15.269896 1.579056 14.437964 0.000001 6 Al 5.012759 15.791882 0.000610 1.732525 38.156923 0.40951799E+03 0.97728180E+04 12.773547 8.772811 -0.560661 1.796242 0.999310 27.262272 87.065141 0.364186 0.704751 -0.905546 -0.000506 0.001020 0.000816 0.001401 -0.022148 0.029967 -0.002510 0.005584 -0.005765 -0.035177 -0.004259 0.039436 17.926523 24.104669 2.770092 -3.593793 15.245644 1.610981 14.429255 0.000001 7 Al 14.923064 15.803906 0.005486 1.731397 38.108208 0.40996485E+03 0.97868271E+04 12.776680 8.785394 -0.563851 1.794996 0.999318 27.294617 87.203051 0.363416 0.706004 -0.905082 -0.000738 0.000451 0.000444 0.000972 0.022381 -0.029536 -0.002552 0.006475 -0.003278 -0.034806 -0.004564 0.039371 17.923814 24.063583 -2.755699 3.629875 15.269895 1.579057 14.437965 0.000001 8 Al 11.621259 15.791882 0.000610 1.732525 38.156926 0.40951803E+03 0.97728192E+04 12.773548 8.772811 -0.560661 1.796242 0.999310 27.262274 87.065147 0.364186 0.704751 -0.905546 -0.000506 0.001020 0.000816 0.001401 -0.022148 0.029967 -0.002510 0.005584 -0.005766 -0.035177 -0.004259 0.039436 17.926523 24.104670 2.770091 -3.593793 15.245644 1.610981 14.429256 0.000001 9 Al 8.314527 7.997002 10.165505 1.731397 38.108212 0.40996487E+03 0.97868275E+04 12.776681 8.785394 -0.563851 1.794996 0.999318 27.294616 87.203044 0.363416 0.706004 -0.905082 -0.000738 0.000451 0.000444 0.000972 0.022381 -0.029536 -0.002552 0.006475 -0.003278 -0.034806 -0.004564 0.039371 17.923816 24.063590 -2.755703 3.629876 15.269893 1.579053 14.437964 0.000001 10 Al 5.012723 7.984978 10.160628 1.732525 38.156918 0.40951803E+03 0.97728190E+04 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0.005158 0.029075 -0.002299 -0.015929 -0.002014 0.017943 2.183423 2.811971 0.152879 0.466841 1.572392 0.174045 2.165906 -0.000004 271 H 12.104624 8.923438 14.089101 0.110239 1.510361 0.11721833E+02 0.12554107E+03 2.093179 1.932374 -1.279017 2.236626 0.996213 3.968589 11.288023 0.478738 1.194588 -0.727365 0.043187 -0.006002 -0.023787 0.049669 -0.001810 -0.007144 0.004872 0.029466 -0.001867 -0.015976 -0.002210 0.018185 2.174761 2.793190 -0.137351 -0.473543 1.559387 0.165883 2.171705 -0.000004 272 H 7.798003 3.959361 10.264057 0.112495 1.516523 0.11801114E+02 0.12668481E+03 2.106210 1.944824 -1.299354 2.230587 0.996195 3.965857 11.317149 0.474718 1.201901 -0.725789 -0.043349 0.024809 0.001408 0.049966 -0.007306 -0.000769 0.001304 0.013455 -0.047991 -0.016097 -0.001878 0.017975 2.187280 2.818129 -0.491565 -0.027856 2.214852 0.004601 1.528858 -0.000004 273 H 13.275373 11.718687 19.113230 0.446424 0.455929 0.28493793E+01 0.22283199E+02 1.127276 1.112417 -1.244186 2.502743 0.999911 2.104236 5.811914 0.480909 1.628605 -0.647298 0.000304 0.018496 -0.021786 0.028580 -0.000119 -0.000062 -0.012379 -0.008303 0.021055 -0.008966 -0.007647 0.016613 1.144593 1.164122 0.000264 -0.000473 1.128775 -0.082656 1.140881 -0.000000 274 H 6.663257 7.152945 11.496874 0.446667 0.450760 0.28075532E+01 0.21883212E+02 1.119893 1.104995 -1.245144 2.502269 0.999909 2.102936 5.805716 0.481835 1.630888 -0.646831 0.000156 -0.015403 0.024446 0.028895 0.000041 -0.000001 -0.011796 -0.007803 0.023741 -0.008523 -0.007857 0.016380 1.137785 1.160292 -0.000432 0.000398 1.077595 -0.067238 1.175467 -0.000000 275 H 12.100665 3.953944 10.270560 0.111406 1.522592 0.11854891E+02 0.12735787E+03 2.108225 1.946349 -1.298553 2.229605 0.996239 3.971591 11.323548 0.475776 1.198326 -0.726609 0.043582 0.024115 0.001734 0.049840 0.007170 0.000790 0.001612 0.014184 -0.047452 -0.015972 -0.002075 0.018047 2.189608 2.820279 0.490326 0.031603 2.219244 0.006541 1.529300 -0.000004 276 H 14.414757 8.929007 14.088694 0.110487 1.511117 0.11732898E+02 0.12571288E+03 2.095494 1.934514 -1.284642 2.234054 0.996216 3.971496 11.305637 0.477927 1.196106 -0.726997 -0.043265 -0.005668 -0.023402 0.049514 0.001700 0.007117 0.004934 0.029628 -0.001282 -0.016158 -0.002004 0.018162 2.177134 2.795531 0.134853 0.474625 1.559546 0.164709 2.176325 -0.000005 277 H 14.407019 9.704982 16.398270 0.112018 1.514890 0.11778418E+02 0.12633675E+03 2.101289 1.940164 -1.290178 2.233360 0.996060 3.965156 11.297741 0.476477 1.198454 -0.726561 -0.043961 0.008050 0.022454 0.050016 -0.002871 -0.006566 0.005163 0.029297 -0.001696 -0.016099 -0.001873 0.017972 2.182258 2.815029 -0.148342 -0.465776 1.569724 0.169574 2.162022 -0.000004 278 H 18.707559 14.748269 20.214373 0.110593 1.513127 0.11756372E+02 0.12604927E+03 2.099083 1.937776 -1.298114 2.229115 0.996206 3.973855 11.322593 0.476951 1.197747 -0.726622 0.043328 -0.023920 0.000549 0.049496 -0.007134 0.000271 0.001164 0.014003 -0.047090 -0.015800 -0.002046 0.017845 2.180548 2.802905 -0.491148 -0.016687 2.218035 -0.002670 1.520704 -0.000005 279 H 21.014653 14.747052 20.220062 0.110804 1.516268 0.11787236E+02 0.12648965E+03 2.104041 1.942010 -1.296734 2.230264 0.996151 3.976525 11.342895 0.475708 1.199837 -0.726152 -0.043558 -0.024045 0.001055 0.049765 0.007280 -0.000301 0.001013 0.013646 -0.048555 -0.016262 -0.001809 0.018071 2.185542 2.816955 0.495528 0.013466 2.215002 -0.004892 1.524669 -0.000004 280 H 18.715364 9.714416 16.401318 0.112223 1.515098 0.11776245E+02 0.12631577E+03 2.102034 1.940448 -1.298374 2.230212 0.996126 3.964112 11.297253 0.476241 1.199025 -0.726427 0.043305 0.008557 0.022543 0.049565 0.002966 0.006533 0.005158 0.029075 -0.002299 -0.015929 -0.002014 0.017943 2.183422 2.811970 0.152879 0.466840 1.572391 0.174045 2.165906 -0.000005 281 H 18.713124 8.923438 14.089101 0.110239 1.510360 0.11721827E+02 0.12554098E+03 2.093178 1.932373 -1.279017 2.236626 0.996213 3.968588 11.288018 0.478738 1.194587 -0.727365 0.043187 -0.006002 -0.023787 0.049669 -0.001810 -0.007144 0.004872 0.029466 -0.001867 -0.015976 -0.002210 0.018185 2.174760 2.793189 -0.137351 -0.473543 1.559386 0.165883 2.171704 -0.000005 282 H 14.406503 3.959361 10.264057 0.112495 1.516523 0.11801120E+02 0.12668488E+03 2.106210 1.944824 -1.299354 2.230587 0.996195 3.965858 11.317151 0.474718 1.201901 -0.725789 -0.043349 0.024809 0.001408 0.049966 -0.007306 -0.000769 0.001304 0.013455 -0.047991 -0.016097 -0.001878 0.017975 2.187280 2.818129 -0.491565 -0.027856 2.214852 0.004601 1.528858 -0.000004 283 H 19.883873 11.718687 19.113230 0.446424 0.455929 0.28493788E+01 0.22283193E+02 1.127275 1.112416 -1.244186 2.502743 0.999911 2.104236 5.811912 0.480909 1.628604 -0.647299 0.000304 0.018496 -0.021786 0.028580 -0.000119 -0.000062 -0.012379 -0.008303 0.021056 -0.008966 -0.007647 0.016613 1.144592 1.164121 0.000264 -0.000473 1.128775 -0.082656 1.140881 -0.000000 284 H 13.271757 7.152945 11.496874 0.446666 0.450760 0.28075556E+01 0.21883234E+02 1.119893 1.104996 -1.245144 2.502268 0.999909 2.102937 5.805718 0.481835 1.630888 -0.646832 0.000156 -0.015403 0.024446 0.028895 0.000041 -0.000001 -0.011796 -0.007803 0.023741 -0.008523 -0.007857 0.016380 1.137785 1.160293 -0.000432 0.000398 1.077596 -0.067238 1.175468 -0.000000 285 H 8.796424 14.468579 10.270560 0.111405 1.522592 0.11854891E+02 0.12735787E+03 2.108225 1.946349 -1.298553 2.229605 0.996239 3.971591 11.323546 0.475776 1.198326 -0.726609 0.043582 0.024115 0.001734 0.049840 0.007170 0.000790 0.001612 0.014184 -0.047452 -0.015972 -0.002075 0.018047 2.189607 2.820279 0.490326 0.031603 2.219243 0.006541 1.529300 -0.000004 286 H 11.110516 19.443642 14.088694 0.110487 1.511117 0.11732897E+02 0.12571287E+03 2.095494 1.934514 -1.284642 2.234054 0.996216 3.971496 11.305637 0.477927 1.196106 -0.726997 -0.043265 -0.005668 -0.023402 0.049514 0.001700 0.007117 0.004934 0.029628 -0.001282 -0.016158 -0.002004 0.018162 2.177134 2.795531 0.134852 0.474625 1.559546 0.164709 2.176325 -0.000004 287 H 11.102778 20.219616 16.398270 0.112018 1.514890 0.11778418E+02 0.12633675E+03 2.101289 1.940164 -1.290178 2.233360 0.996060 3.965156 11.297741 0.476477 1.198454 -0.726561 -0.043961 0.008050 0.022454 0.050016 -0.002871 -0.006566 0.005163 0.029297 -0.001696 -0.016099 -0.001873 0.017972 2.182258 2.815029 -0.148342 -0.465776 1.569724 0.169574 2.162022 -0.000004 288 H 15.403318 25.262904 20.214373 0.110593 1.513127 0.11756375E+02 0.12604931E+03 2.099084 1.937776 -1.298114 2.229115 0.996206 3.973856 11.322597 0.476951 1.197747 -0.726622 0.043328 -0.023920 0.000549 0.049496 -0.007134 0.000271 0.001164 0.014003 -0.047090 -0.015799 -0.002046 0.017845 2.180548 2.802906 -0.491147 -0.016687 2.218034 -0.002670 1.520704 -0.000005 289 H 17.710412 25.261686 20.220062 0.110804 1.516269 0.11787246E+02 0.12648978E+03 2.104041 1.942011 -1.296734 2.230264 0.996151 3.976526 11.342896 0.475708 1.199837 -0.726152 -0.043558 -0.024045 0.001055 0.049765 0.007280 -0.000301 0.001013 0.013646 -0.048555 -0.016262 -0.001809 0.018071 2.185542 2.816954 0.495529 0.013466 2.215003 -0.004892 1.524670 -0.000005 290 H 15.411123 20.229051 16.401318 0.112223 1.515099 0.11776250E+02 0.12631584E+03 2.102034 1.940448 -1.298375 2.230212 0.996126 3.964113 11.297255 0.476241 1.199025 -0.726427 0.043305 0.008557 0.022543 0.049565 0.002966 0.006533 0.005158 0.029075 -0.002299 -0.015929 -0.002014 0.017943 2.183423 2.811970 0.152879 0.466840 1.572392 0.174045 2.165906 -0.000004 291 H 15.408883 19.438072 14.089101 0.110239 1.510362 0.11721841E+02 0.12554116E+03 2.093179 1.932374 -1.279017 2.236626 0.996213 3.968590 11.288024 0.478738 1.194587 -0.727365 0.043187 -0.006002 -0.023787 0.049669 -0.001810 -0.007144 0.004872 0.029466 -0.001867 -0.015976 -0.002210 0.018185 2.174761 2.793190 -0.137351 -0.473543 1.559387 0.165883 2.171705 -0.000004 292 H 11.102262 14.473996 10.264057 0.112495 1.516523 0.11801116E+02 0.12668482E+03 2.106209 1.944823 -1.299353 2.230587 0.996195 3.965857 11.317146 0.474718 1.201900 -0.725789 -0.043349 0.024809 0.001408 0.049966 -0.007306 -0.000769 0.001304 0.013455 -0.047991 -0.016097 -0.001878 0.017975 2.187279 2.818127 -0.491566 -0.027856 2.214852 0.004601 1.528858 -0.000004 293 H 16.579632 22.233322 19.113230 0.446424 0.455929 0.28493810E+01 0.22283214E+02 1.127276 1.112417 -1.244186 2.502743 0.999911 2.104237 5.811916 0.480909 1.628604 -0.647299 0.000304 0.018496 -0.021786 0.028580 -0.000119 -0.000062 -0.012379 -0.008303 0.021056 -0.008966 -0.007647 0.016613 1.144593 1.164121 0.000264 -0.000472 1.128775 -0.082656 1.140881 -0.000000 294 H 9.967516 17.667579 11.496874 0.446667 0.450760 0.28075570E+01 0.21883247E+02 1.119893 1.104996 -1.245144 2.502268 0.999909 2.102937 5.805718 0.481836 1.630887 -0.646832 0.000156 -0.015403 0.024446 0.028895 0.000041 -0.000001 -0.011796 -0.007803 0.023741 -0.008523 -0.007857 0.016380 1.137785 1.160293 -0.000432 0.000398 1.077596 -0.067238 1.175468 -0.000000 295 H 15.404924 14.468579 10.270560 0.111405 1.522592 0.11854891E+02 0.12735787E+03 2.108225 1.946349 -1.298553 2.229605 0.996239 3.971591 11.323547 0.475776 1.198327 -0.726609 0.043582 0.024115 0.001734 0.049840 0.007170 0.000790 0.001612 0.014184 -0.047452 -0.015972 -0.002075 0.018047 2.189608 2.820279 0.490326 0.031603 2.219243 0.006541 1.529300 -0.000004 296 H 17.719016 19.443642 14.088694 0.110487 1.511118 0.11732903E+02 0.12571294E+03 2.095495 1.934514 -1.284642 2.234054 0.996216 3.971497 11.305640 0.477927 1.196106 -0.726997 -0.043265 -0.005668 -0.023402 0.049514 0.001700 0.007117 0.004934 0.029628 -0.001282 -0.016158 -0.002004 0.018162 2.177134 2.795531 0.134852 0.474625 1.559546 0.164709 2.176325 -0.000005 297 H 17.711278 20.219616 16.398270 0.112018 1.514890 0.11778417E+02 0.12633673E+03 2.101289 1.940164 -1.290178 2.233360 0.996060 3.965156 11.297741 0.476477 1.198454 -0.726561 -0.043961 0.008050 0.022454 0.050016 -0.002871 -0.006566 0.005163 0.029297 -0.001696 -0.016099 -0.001873 0.017972 2.182258 2.815029 -0.148342 -0.465776 1.569724 0.169574 2.162022 -0.000004 298 H 22.011818 25.262904 20.214373 0.110593 1.513127 0.11756374E+02 0.12604929E+03 2.099083 1.937776 -1.298114 2.229115 0.996206 3.973856 11.322594 0.476952 1.197746 -0.726622 0.043328 -0.023920 0.000549 0.049496 -0.007134 0.000271 0.001164 0.014003 -0.047090 -0.015799 -0.002046 0.017845 2.180547 2.802905 -0.491147 -0.016687 2.218033 -0.002670 1.520704 -0.000004 299 H 24.318912 25.261686 20.220062 0.110804 1.516269 0.11787246E+02 0.12648978E+03 2.104041 1.942011 -1.296734 2.230264 0.996151 3.976526 11.342896 0.475708 1.199837 -0.726152 -0.043558 -0.024045 0.001055 0.049765 0.007280 -0.000301 0.001013 0.013646 -0.048555 -0.016262 -0.001809 0.018071 2.185542 2.816954 0.495529 0.013466 2.215003 -0.004892 1.524670 -0.000004 300 H 22.019623 20.229051 16.401318 0.112223 1.515099 0.11776257E+02 0.12631593E+03 2.102035 1.940448 -1.298375 2.230211 0.996126 3.964114 11.297258 0.476241 1.199025 -0.726427 0.043305 0.008557 0.022543 0.049565 0.002966 0.006533 0.005158 0.029075 -0.002299 -0.015929 -0.002014 0.017943 2.183423 2.811971 0.152879 0.466841 1.572392 0.174045 2.165907 -0.000004 301 H 22.017383 19.438072 14.089101 0.110239 1.510361 0.11721829E+02 0.12554102E+03 2.093179 1.932374 -1.279017 2.236626 0.996213 3.968588 11.288020 0.478738 1.194588 -0.727365 0.043187 -0.006002 -0.023787 0.049669 -0.001810 -0.007144 0.004872 0.029466 -0.001867 -0.015976 -0.002210 0.018185 2.174760 2.793190 -0.137351 -0.473543 1.559387 0.165883 2.171705 -0.000004 302 H 17.710762 14.473996 10.264057 0.112495 1.516522 0.11801111E+02 0.12668477E+03 2.106209 1.944823 -1.299353 2.230587 0.996195 3.965856 11.317145 0.474718 1.201901 -0.725789 -0.043349 0.024809 0.001408 0.049966 -0.007306 -0.000769 0.001304 0.013455 -0.047991 -0.016097 -0.001878 0.017975 2.187280 2.818128 -0.491566 -0.027856 2.214853 0.004601 1.528858 -0.000004 303 H 23.188132 22.233322 19.113230 0.446425 0.455929 0.28493791E+01 0.22283195E+02 1.127275 1.112416 -1.244186 2.502743 0.999911 2.104236 5.811912 0.480910 1.628603 -0.647299 0.000304 0.018496 -0.021786 0.028580 -0.000119 -0.000062 -0.012379 -0.008303 0.021055 -0.008966 -0.007647 0.016613 1.144592 1.164121 0.000264 -0.000472 1.128775 -0.082655 1.140881 -0.000000 304 H 16.576016 17.667579 11.496874 0.446667 0.450760 0.28075562E+01 0.21883239E+02 1.119893 1.104995 -1.245144 2.502268 0.999909 2.102937 5.805717 0.481836 1.630887 -0.646832 0.000156 -0.015403 0.024446 0.028895 0.000041 -0.000001 -0.011796 -0.007803 0.023741 -0.008523 -0.007857 0.016380 1.137785 1.160292 -0.000432 0.000398 1.077595 -0.067238 1.175467 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000002 The total net atomic charge of the unit cell is 0.000011 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 442312 The rms potential error without charges in kcal/mol is= 1.13703 The rms potential error with partial charges in kcal/mol is= 0.30738 The RRMSE value at monopole order= 0.27033 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.28409 The RRMSE value at monopole order with cloud penetration is= 0.24985 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36356 The RRMSE value at dipole order= 0.31975 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35379 The RRMSE value at dipole order with cloud penetration= 0.31115 ****************************************************** 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.