208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.047000 0.000000 0.000000 }, { 8.023531 14.302677 0.000000 }, { 8.023506 -0.000006 14.302691 }] Tb 10.592961 5.426003 7.624622 2.003826 Tb 5.306108 1.620204 7.500617 1.990101 Tb 18.616455 1.725326 13.829415 2.003828 Tb 13.329619 5.531125 13.953419 1.990111 Tb 22.628215 6.678058 12.577357 2.003825 Tb 17.341369 6.802063 8.771554 1.990109 Tb 14.604700 0.473272 8.876679 2.003826 Tb 9.317857 0.349266 12.682482 1.990100 Tb 21.501076 8.876668 6.678069 2.003826 Tb 26.787929 12.682467 6.802074 1.990101 Tb 13.477582 12.577345 0.473276 2.003828 Tb 18.764418 8.771546 0.349272 1.990111 Tb 9.465822 7.624613 1.725334 2.003825 Tb 14.752668 7.500608 5.531137 1.990109 Tb 17.489337 13.829399 5.426012 2.003826 Tb 22.776180 13.953405 1.620209 1.990100 H 20.962208 3.575665 10.758484 0.073153 H 10.783601 5.705333 11.186135 0.079527 H 12.938708 3.575665 10.695552 0.073151 H 18.807091 1.445996 10.267902 0.079527 H 16.950458 3.544199 10.727018 0.073151 H 22.818846 3.116548 12.856689 0.079529 H 8.926958 3.607131 10.727018 0.073151 H 14.795346 4.034782 8.597348 0.079526 H 11.131829 10.727006 3.544207 0.073153 H 21.310436 8.597338 3.116556 0.079527 H 19.155329 10.727006 3.607139 0.073151 H 13.286946 12.856675 4.034789 0.079527 H 15.143579 10.758472 3.575673 0.073151 H 9.275191 11.186123 1.446002 0.079529 H 23.167079 10.695540 3.575673 0.073151 H 17.298691 10.267889 5.705343 0.079526 C 21.647416 3.947535 10.252169 0.208975 C 23.041900 4.242170 8.673152 -0.005329 C 23.181512 5.259090 9.607118 -0.038310 C 7.603080 3.937524 7.367316 0.659651 C 24.084960 6.420468 9.710097 0.648311 C 11.624464 5.927025 10.855742 0.226990 C 13.222746 6.341803 9.494126 -0.001379 C 13.689714 6.471957 10.785659 0.009125 C 13.787600 6.503424 8.145383 0.630306 C 15.045687 6.722253 11.350616 0.659882 C 13.623915 3.203795 11.201868 0.208983 C 15.018399 2.909159 12.780885 -0.005334 C 15.158005 1.892239 11.846919 -0.038309 C 15.626581 3.213806 14.086720 0.659651 C 16.061449 0.730862 11.743940 0.648310 C 19.647954 1.224305 10.598294 0.226990 C 21.246235 0.809527 11.959910 -0.001378 C 21.713202 0.679373 10.668377 0.009125 C 21.811089 0.647906 13.308654 0.630312 C 7.022172 0.429076 10.103421 0.659893 C 17.635666 4.050513 11.098888 0.208982 C 19.030154 5.629529 11.393524 -0.005315 C 19.169762 4.695564 12.410445 -0.038310 C 19.638338 6.935363 11.088876 0.659630 C 20.073208 4.592584 13.571823 0.648315 C 23.659710 3.446940 13.078381 0.226991 C 25.257994 4.808554 13.493159 -0.001387 C 9.677959 3.517023 13.623313 0.009131 C 25.822851 6.157297 13.654779 0.630313 C 11.033929 2.952067 13.873610 0.659881 C 9.612164 3.100816 10.355148 0.208983 C 11.006645 1.521801 10.060513 -0.005319 C 11.146255 2.455766 9.043592 -0.038310 C 11.614823 0.215966 10.365160 0.659641 C 12.049701 2.558746 7.882213 0.648309 C 15.636208 3.704390 8.375656 0.226993 C 17.234486 2.342775 7.960878 -0.001385 C 17.701457 3.634307 7.830723 0.009132 C 17.799338 0.994033 7.799257 0.630306 C 19.057429 4.199263 7.580426 0.659893 C 10.446621 10.355136 4.050522 0.208975 C 9.052137 10.060501 5.629539 -0.005329 C 8.912525 9.043581 4.695573 -0.038310 C 24.490957 10.365147 6.935375 0.659651 C 8.009077 7.882203 4.592594 0.648311 C 20.469573 8.375646 3.446949 0.226990 C 18.871291 7.960868 4.808565 -0.001379 C 18.404323 7.830714 3.517032 0.009125 C 18.306437 7.799247 6.157308 0.630306 C 17.048350 7.580418 2.952075 0.659882 C 18.470122 11.098876 3.100823 0.208983 C 17.075638 11.393512 1.521806 -0.005334 C 16.936032 12.410432 2.455772 -0.038309 C 16.467456 11.088865 0.215971 0.659651 C 16.032588 13.571809 2.558751 0.648310 C 12.446083 13.078366 3.704397 0.226990 C 10.847802 13.493144 2.342781 -0.001378 C 10.380835 13.623298 3.634314 0.009125 C 10.282948 13.654765 0.994037 0.630312 C 25.071865 13.873595 4.199270 0.659893 C 14.458371 10.252158 3.203803 0.208982 C 13.063883 8.673142 2.909167 -0.005315 C 12.924275 9.607107 1.892246 -0.038310 C 12.455699 7.367308 3.213815 0.659630 C 12.020829 9.710087 0.730868 0.648315 C 8.434327 10.855731 1.224310 0.226991 C 6.836043 9.494117 0.809532 -0.001387 C 22.416078 10.785648 0.679378 0.009131 C 6.271186 8.145374 0.647912 0.630313 C 21.060108 11.350604 0.429081 0.659881 C 22.481873 11.201855 3.947543 0.208983 C 21.087392 12.780870 4.242178 -0.005319 C 20.947782 11.846905 5.259099 -0.038310 C 20.479214 14.086705 3.937531 0.659641 C 20.044336 11.743925 6.420478 0.648309 C 16.457829 10.598281 5.927035 0.226993 C 14.859551 11.959896 6.341813 -0.001385 C 14.392580 10.668364 6.471968 0.009132 C 14.294699 13.308638 6.503434 0.630306 C 13.036608 10.103408 6.722265 0.659893 N 22.295717 5.058852 10.614027 -0.455182 N 22.064636 3.419766 9.106523 -0.422109 N 12.664311 6.191624 11.635239 -0.449190 N 11.897263 6.008551 9.561349 -0.480666 N 14.272211 2.092477 10.840010 -0.455182 N 14.041138 3.731563 12.347513 -0.422109 N 20.687799 0.959706 9.818797 -0.449192 N 19.920753 1.142779 11.892688 -0.480672 N 18.283965 3.688655 12.210207 -0.455191 N 18.052891 5.196158 10.571119 -0.422119 N 24.699554 2.667444 13.342980 -0.449191 N 23.932512 4.741332 13.159906 -0.480671 N 10.260463 3.462674 9.243829 -0.455184 N 10.029384 1.955171 10.882918 -0.422116 N 16.676056 4.483886 8.111056 -0.449195 N 15.909005 2.409998 8.294131 -0.480666 N 9.798320 9.243819 3.688664 -0.455182 N 10.029401 10.882905 5.196168 -0.422109 N 19.429726 8.111047 2.667452 -0.449190 N 20.196774 8.294120 4.741342 -0.480666 N 17.821826 12.210194 3.462681 -0.455182 N 18.052899 10.571108 1.955178 -0.422109 N 11.406238 13.342965 4.483894 -0.449192 N 12.173284 13.159892 2.410003 -0.480672 N 13.810072 10.614016 2.092484 -0.455191 N 14.041146 9.106513 3.731572 -0.422120 N 7.394483 11.635227 0.959711 -0.449191 N 8.161525 9.561339 1.142785 -0.480671 N 21.833574 10.839997 5.058862 -0.455184 N 22.064653 12.347500 3.419773 -0.422116 N 15.417981 9.818785 6.191635 -0.449195 N 16.185032 11.892673 6.008560 -0.480666 O 8.577134 4.599738 6.899618 -0.689017 O 7.091179 2.950639 6.726556 -0.643276 O 23.804140 7.258604 10.611166 -0.641290 O 9.045712 6.514866 8.974939 -0.667902 O 13.073507 6.174463 7.172800 -0.661191 O 14.970265 6.959679 7.940854 -0.739951 O 15.981227 7.079821 10.649784 -0.651037 O 15.111479 6.524876 12.606392 -0.644013 O 8.577127 2.551597 0.251727 -0.689012 O 7.091179 4.200696 0.424790 -0.643279 O 23.804155 14.195402 10.842870 -0.641295 O 17.069201 0.636464 12.479098 -0.667900 O 13.073493 0.976873 -0.021454 -0.661196 O 22.993752 0.191650 13.513182 -0.739947 O 7.957712 0.071509 10.804253 -0.651037 O 7.087965 0.626454 8.847645 -0.644025 O 20.612392 7.403061 11.751091 -0.689008 O 19.126440 7.576124 10.101991 -0.643271 O 11.768878 3.691521 0.107270 -0.641294 O 21.080961 5.327741 13.666221 -0.667904 O 25.108762 7.129879 13.325817 -0.661197 O 27.005516 6.361825 14.111035 -0.739955 O 11.969471 3.652898 14.231178 -0.651039 O 11.099719 1.696292 13.676233 -0.644011 O 20.612406 14.050946 9.702946 -0.689017 O 19.126454 13.877883 11.352046 -0.643276 O 11.768880 3.459815 7.044075 -0.641290 O 13.057451 1.823588 7.787815 -0.667904 O 17.085244 0.021451 8.128219 -0.661196 O 18.982001 0.789505 7.343002 -0.739948 O 19.992968 3.498432 7.222859 -0.651038 O 19.123225 5.455038 7.777803 -0.644023 O 23.516903 9.702933 7.403073 -0.689017 O 25.002858 11.352032 7.576135 -0.643276 O 8.289897 7.044067 3.691525 -0.641290 O 23.048325 7.787805 5.327752 -0.667902 O 19.020530 8.128208 7.129891 -0.661191 O 17.123772 7.342992 6.361837 -0.739951 O 16.112810 7.222850 3.652907 -0.651037 O 16.982558 7.777795 1.696299 -0.644013 O 23.516910 11.751074 14.050964 -0.689012 O 25.002858 10.101975 13.877901 -0.643278 O 8.289882 0.107269 3.459821 -0.641295 O 15.024836 13.666207 1.823593 -0.667900 O 10.997038 13.325804 0.021454 -0.661196 O 9.100285 14.111021 0.789509 -0.739947 O 24.136325 14.231162 3.498438 -0.651037 O 25.006072 13.676217 5.455046 -0.644025 O 11.481645 6.899610 2.551600 -0.689008 O 12.967597 6.726547 4.200700 -0.643271 O 20.325159 10.611150 14.195421 -0.641295 O 11.013076 8.974930 0.636470 -0.667904 O 6.985275 7.172792 0.976874 -0.661197 O 5.088521 7.940846 0.191656 -0.739955 O 20.124566 10.649773 0.071513 -0.651039 O 20.994318 12.606379 0.626458 -0.644011 O 11.481631 0.251725 4.599745 -0.689017 O 12.967583 0.424788 2.950645 -0.643276 O 20.325157 10.842856 7.258616 -0.641290 O 19.036586 12.479083 6.514876 -0.667904 O 6.985262 -0.021457 6.174472 -0.661196 O 13.112036 13.513166 6.959689 -0.739948 O 12.101069 10.804239 7.079832 -0.651038 O 12.970812 8.847633 6.524888 -0.644023 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 Tb 10.592961 5.426003 7.624622 2.003826 110.777746 0.25438329E+04 0.82873998E+05 15.138965 13.601864 2.452633 2.491306 0.999831 75.294048 174.763786 0.689345 0.272734 -1.327718 -0.021052 0.061576 -0.126993 0.142696 -0.063633 -0.039131 -0.068981 -0.198362 0.307641 -0.181070 0.031605 0.149465 16.215574 21.260073 1.447924 1.507392 14.833423 -1.470311 12.553226 -0.000000 2 Tb 5.306108 1.620204 7.500617 1.990101 129.974364 0.29946271E+04 0.10146612E+06 16.952017 14.805448 2.585722 2.517792 0.999672 76.528220 180.245639 0.658561 0.274493 -1.327617 -0.001920 -0.004555 -0.106211 0.106326 -0.053810 0.023804 -0.031887 0.084709 0.197508 -0.103483 0.013115 0.090368 19.062344 17.808560 0.113491 2.079848 23.564884 5.022986 15.813588 0.000000 3 Tb 18.616455 1.725326 13.829415 2.003828 110.775132 0.25437582E+04 0.82870930E+05 15.138675 13.601620 2.452622 2.491304 0.999831 75.293829 174.762435 0.689355 0.272732 -1.327721 -0.021039 -0.061573 0.126993 0.142692 0.063603 0.039106 -0.068976 -0.198382 0.307674 -0.181054 0.031585 0.149469 16.215246 21.259527 -1.447821 -1.507406 14.833148 -1.470287 12.553063 -0.000000 4 Tb 13.329619 5.531125 13.953419 1.990111 129.968664 0.29944645E+04 0.10145913E+06 16.951431 14.804959 2.585717 2.517798 0.999672 76.527399 180.241787 0.658579 0.274490 -1.327622 -0.001931 0.004550 0.106211 0.106325 0.053755 -0.023829 -0.031874 0.084710 0.197502 -0.103437 0.013073 0.090364 19.061662 17.807991 -0.113605 -2.079793 23.563978 5.022720 15.813019 0.000000 5 Tb 22.628215 6.678058 12.577357 2.003825 110.775260 0.25437632E+04 0.82871122E+05 15.138677 13.601626 2.452618 2.491303 0.999831 75.293874 174.762486 0.689356 0.272732 -1.327721 -0.021038 0.126989 0.061576 0.142690 0.039101 -0.063633 0.068998 -0.253013 0.143739 -0.181068 0.031582 0.149485 16.215247 21.259517 -1.507421 1.447813 12.553069 1.470262 14.833155 -0.000000 6 Tb 17.341369 6.802063 8.771554 1.990109 129.974215 0.29946163E+04 0.10146559E+06 16.951983 14.805395 2.585765 2.517810 0.999672 76.527766 180.244005 0.658565 0.274492 -1.327619 -0.001926 0.106210 -0.004555 0.106325 -0.023836 -0.053795 0.031910 -0.056410 -0.225820 -0.103475 0.013072 0.090403 19.062335 17.808620 -2.079815 0.113567 15.813507 -5.022972 23.564878 -0.000000 7 Tb 14.604700 0.473272 8.876679 2.003826 110.776969 0.25438156E+04 0.82873326E+05 15.138895 13.601825 2.452628 2.491304 0.999831 75.294144 174.764129 0.689345 0.272734 -1.327717 -0.021052 -0.126998 -0.061575 0.142699 -0.039128 0.063603 0.068991 -0.252998 0.143690 -0.181048 0.031574 0.149474 16.215471 21.259821 1.507398 -1.447809 12.553216 1.470308 14.833377 -0.000000 8 Tb 9.317857 0.349266 12.682482 1.990100 129.974129 0.29946221E+04 0.10146586E+06 16.951958 14.805407 2.585736 2.517796 0.999672 76.528123 180.245030 0.658564 0.274492 -1.327619 -0.001916 -0.106217 0.004546 0.106331 0.023803 0.053765 0.031891 -0.056419 -0.225834 -0.103456 0.013093 0.090364 19.062260 17.808540 2.079873 -0.113604 15.813543 -5.022894 23.564696 0.000000 9 Tb 21.501076 8.876668 6.678069 2.003826 110.777656 0.25438303E+04 0.82873892E+05 15.138955 13.601856 2.452633 2.491306 0.999831 75.294039 174.763736 0.689346 0.272734 -1.327718 0.021052 -0.061576 0.126993 0.142696 -0.063633 -0.039131 -0.068981 -0.198362 0.307641 -0.181070 0.031605 0.149465 16.215563 21.260057 1.447922 1.507391 14.833413 -1.470310 12.553219 -0.000000 10 Tb 26.787929 12.682467 6.802074 1.990101 129.974345 0.29946266E+04 0.10146610E+06 16.952015 14.805447 2.585722 2.517792 0.999672 76.528219 180.245631 0.658561 0.274493 -1.327617 0.001920 0.004555 0.106211 0.106326 -0.053810 0.023804 -0.031887 0.084709 0.197508 -0.103483 0.013115 0.090368 19.062342 17.808558 0.113492 2.079848 23.564881 5.022986 15.813586 0.000000 11 Tb 13.477582 12.577345 0.473276 2.003828 110.775071 0.25437565E+04 0.82870859E+05 15.138669 13.601614 2.452622 2.491304 0.999831 75.293824 174.762402 0.689355 0.272732 -1.327721 0.021039 0.061573 -0.126993 0.142692 0.063603 0.039106 -0.068976 -0.198382 0.307674 -0.181054 0.031585 0.149469 16.215239 21.259516 -1.447820 -1.507405 14.833141 -1.470286 12.553058 -0.000000 12 Tb 18.764418 8.771546 0.349272 1.990111 129.968678 0.29944648E+04 0.10145915E+06 16.951432 14.804960 2.585716 2.517798 0.999672 76.527400 180.241793 0.658579 0.274490 -1.327622 0.001931 -0.004550 -0.106211 0.106326 0.053755 -0.023829 -0.031874 0.084710 0.197502 -0.103437 0.013073 0.090364 19.061664 17.807992 -0.113604 -2.079794 23.563980 5.022721 15.813020 0.000000 13 Tb 9.465822 7.624613 1.725334 2.003825 110.775206 0.25437617E+04 0.82871059E+05 15.138671 13.601621 2.452618 2.491303 0.999831 75.293869 174.762456 0.689356 0.272732 -1.327721 0.021038 -0.126989 -0.061576 0.142690 0.039101 -0.063633 0.068998 -0.253013 0.143739 -0.181068 0.031582 0.149485 16.215240 21.259508 -1.507420 1.447811 12.553064 1.470261 14.833149 -0.000000 14 Tb 14.752668 7.500608 5.531137 1.990109 129.974201 0.29946159E+04 0.10146558E+06 16.951981 14.805393 2.585765 2.517810 0.999672 76.527764 180.243995 0.658565 0.274492 -1.327619 0.001926 -0.106210 0.004555 0.106325 -0.023836 -0.053795 0.031910 -0.056410 -0.225820 -0.103475 0.013072 0.090403 19.062333 17.808619 -2.079814 0.113566 15.813505 -5.022971 23.564876 0.000000 15 Tb 17.489337 13.829399 5.426012 2.003826 110.776944 0.25438149E+04 0.82873297E+05 15.138892 13.601823 2.452628 2.491304 0.999831 75.294141 174.764114 0.689346 0.272734 -1.327717 0.021052 0.126998 0.061575 0.142699 -0.039128 0.063603 0.068991 -0.252998 0.143690 -0.181048 0.031574 0.149474 16.215468 21.259817 1.507398 -1.447808 12.553214 1.470308 14.833374 -0.000000 16 Tb 22.776180 13.953405 1.620209 1.990100 129.974109 0.29946216E+04 0.10146584E+06 16.951956 14.805405 2.585736 2.517796 0.999672 76.528121 180.245019 0.658564 0.274492 -1.327619 0.001916 0.106217 -0.004546 0.106331 0.023803 0.053765 0.031891 -0.056418 -0.225834 -0.103456 0.013093 0.090364 19.062258 17.808538 2.079873 -0.113604 15.813542 -5.022893 23.564694 0.000000 17 H 20.962208 3.575665 10.758484 0.073153 1.003491 0.71014966E+01 0.68927252E+02 1.756482 1.632896 -1.254076 2.265828 0.993520 4.004543 11.837347 0.448194 1.407987 -0.679587 -0.039148 -0.020211 0.024130 0.050232 0.012559 -0.006731 -0.000052 0.004223 0.009118 -0.015324 0.001473 0.013851 1.814461 2.152820 0.326002 -0.486156 1.611989 -0.223422 1.678575 0.000001 18 H 10.783601 5.705333 11.186135 0.079527 1.039512 0.71056927E+01 0.68706182E+02 1.778351 1.618785 -1.186492 2.307355 0.994188 3.835169 11.170057 0.458051 1.382940 -0.685346 -0.047731 -0.006063 0.015945 0.050687 0.002906 -0.000910 0.000644 0.028671 -0.000013 -0.014662 -0.000016 0.014678 1.869482 2.536357 0.281299 -0.438390 1.459049 -0.074327 1.613040 0.000001 19 H 12.938708 3.575665 10.695552 0.073151 1.003507 0.71016109E+01 0.68928493E+02 1.756484 1.632896 -1.254102 2.265815 0.993520 4.004551 11.837300 0.448201 1.407964 -0.679591 -0.039147 0.020209 -0.024131 0.050232 -0.012569 0.006723 -0.000052 0.004222 0.009117 -0.015331 0.001477 0.013853 1.814464 2.152823 -0.326005 0.486159 1.611991 -0.223426 1.678577 0.000001 20 H 18.807091 1.445996 10.267902 0.079527 1.039508 0.71056595E+01 0.68705757E+02 1.778343 1.618779 -1.186474 2.307361 0.994188 3.835161 11.170013 0.458052 1.382936 -0.685346 -0.047731 0.006060 -0.015945 0.050688 -0.002914 0.000901 0.000644 0.028669 -0.000016 -0.014661 -0.000016 0.014677 1.869472 2.536342 -0.281296 0.438385 1.459043 -0.074325 1.613031 0.000001 21 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8.289882 0.107269 3.459821 -0.641295 35.247755 0.57980124E+03 0.14237324E+05 8.520013 7.494977 0.319374 2.130413 0.996919 29.084190 77.864270 0.686537 0.363323 -1.132911 -0.066909 0.035196 -0.086572 0.114936 0.045588 -0.010313 0.007970 -0.025191 0.120141 -0.068879 0.027272 0.041607 8.845496 6.828533 0.635700 1.449838 9.384977 2.991390 10.322978 0.000003 188 O 15.024836 13.666207 1.823593 -0.667900 40.568582 0.64893421E+03 0.16395178E+05 9.384831 7.970884 0.138359 2.060337 0.996800 29.873750 81.207828 0.660309 0.367150 -1.129593 0.067788 0.054820 0.076315 0.115864 0.045279 -0.009910 -0.026187 0.041556 0.074305 -0.065469 0.010121 0.055348 10.033972 14.279866 -0.510815 3.763775 7.221699 -0.787065 8.600350 0.000000 189 O 10.997038 13.325804 0.021454 -0.661196 42.490318 0.70458500E+03 0.18184133E+05 9.787588 8.347987 0.006492 2.012957 0.995668 30.422168 83.778894 0.639861 0.370904 -1.125919 -0.033429 -0.004295 0.010265 0.035232 0.038284 -0.066301 0.035003 -0.103283 -0.037382 -0.112924 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0.14236976E+05 8.519904 7.494881 0.319450 2.130440 0.996919 29.084069 77.863589 0.686545 0.363320 -1.132913 -0.066912 -0.086569 -0.035196 0.114936 -0.010319 -0.045630 -0.007947 -0.072669 -0.022309 -0.068918 0.027309 0.041610 8.845386 6.828451 1.449818 -0.635694 10.322841 -2.991359 9.384867 0.000003 196 O 11.013076 8.974930 0.636470 -0.667904 40.569558 0.64895470E+03 0.16395846E+05 9.385032 7.971053 0.138306 2.060320 0.996800 29.874071 81.209421 0.660295 0.367154 -1.129589 0.067784 0.076315 -0.054819 0.115861 -0.009907 -0.045325 0.026205 -0.016378 -0.099504 -0.065517 0.010132 0.055385 10.034191 14.280203 3.763834 0.510837 8.600503 0.787088 7.221869 0.000000 197 O 6.985275 7.172792 0.976874 -0.661197 42.489092 0.70455986E+03 0.18183294E+05 9.787309 8.347758 0.006522 2.012962 0.995666 30.421998 83.777558 0.639880 0.370897 -1.125926 -0.033425 0.010266 0.004302 0.035229 -0.066302 -0.038332 -0.034968 -0.032947 0.173622 -0.112934 0.038979 0.073955 10.680900 10.133190 -2.026337 1.735927 13.317135 1.926000 8.592374 0.000000 198 O 5.088521 7.940846 0.191656 -0.739955 52.273779 0.82736918E+03 0.22234399E+05 11.239434 9.046500 -0.218922 1.915263 0.996681 32.260290 90.741445 0.614451 0.370931 -1.125573 0.061888 0.039740 -0.000469 0.073550 0.033016 0.008221 -0.011937 0.093810 0.166103 -0.086400 0.029036 0.057364 12.851852 17.278470 2.731114 2.140599 11.667478 3.931207 9.609609 0.000000 199 O 20.124566 10.649773 0.071513 -0.651039 36.742969 0.54999950E+03 0.13329117E+05 8.724095 7.272752 0.303109 2.121774 0.997769 28.925029 76.941796 0.700810 0.360634 -1.134967 0.040308 0.097805 -0.010434 0.106299 0.026935 -0.015849 -0.004425 -0.014429 0.174808 -0.057882 -0.003954 0.061836 9.471752 12.816174 4.666895 0.840519 9.856290 0.823731 5.742791 0.000000 200 O 20.994318 12.606379 0.626458 -0.644011 40.224483 0.67890807E+03 0.17313072E+05 9.356150 8.161917 0.121614 2.060098 0.996612 29.655935 80.473183 0.652737 0.367963 -1.131193 -0.052941 -0.045105 -0.037163 0.078856 0.030342 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29.084014 77.863141 0.686553 0.363318 -1.132916 -0.066903 0.086572 0.035187 0.114930 0.010272 0.045587 -0.007952 -0.072663 -0.022275 -0.068867 0.027273 0.041594 8.845283 6.828366 -1.449779 0.635680 10.322743 -2.991324 9.384742 0.000003 204 O 19.036586 12.479083 6.514876 -0.667904 40.568449 0.64893138E+03 0.16395090E+05 9.384804 7.970862 0.138341 2.060332 0.996800 29.873806 81.207959 0.660310 0.367150 -1.129594 0.067786 -0.076319 0.054822 0.115866 0.009860 0.045282 0.026211 -0.016378 -0.099499 -0.065491 0.010164 0.055327 10.033941 14.279817 -3.763772 -0.510819 8.600331 0.787063 7.221675 0.000000 205 O 6.985262 -0.021457 6.174472 -0.661196 42.490574 0.70459071E+03 0.18184318E+05 9.787613 8.348006 0.006525 2.012961 0.995666 30.422296 83.779339 0.639862 0.370903 -1.125920 -0.033432 -0.010266 -0.004301 0.035236 0.066254 0.038277 -0.034973 -0.032955 0.173613 -0.112869 0.038926 0.073943 10.681249 10.133522 2.026352 -1.736017 13.317545 1.926138 8.592680 0.000000 206 O 13.112036 13.513166 6.959689 -0.739948 52.271896 0.82733314E+03 0.22233149E+05 11.239061 9.046219 -0.218891 1.915272 0.996681 32.259903 90.739247 0.614470 0.370924 -1.125581 0.061883 -0.039744 0.000464 0.073548 -0.033072 -0.008264 -0.011937 0.093821 0.166093 -0.086438 0.029063 0.057375 12.851391 17.277897 -2.730993 -2.140549 11.667018 3.931013 9.609259 0.000000 207 O 12.101069 10.804239 7.079832 -0.651038 36.743279 0.55000468E+03 0.13329278E+05 8.724150 7.272794 0.303081 2.121766 0.997770 28.925136 76.942255 0.700807 0.360635 -1.134966 0.040309 -0.097802 0.010434 0.106297 -0.026980 0.015812 -0.004421 -0.014431 0.174803 -0.057920 -0.003902 0.061822 9.471813 12.816228 -4.666949 -0.840517 9.856395 0.823735 5.742818 -0.000000 208 O 12.970812 8.847633 6.524888 -0.644023 40.223750 0.67889205E+03 0.17312515E+05 9.355907 8.161711 0.121531 2.060074 0.996611 29.655986 80.472288 0.652760 0.367954 -1.131204 -0.052951 0.045095 0.037170 0.078861 -0.030386 0.051150 -0.001282 -0.134121 0.175991 -0.117096 0.040224 0.076872 10.048235 7.295041 -0.771381 -0.228234 16.032001 -1.060735 6.817663 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000152 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= 92344 The rms potential error without charges in kcal/mol is= 7.89183 The rms potential error with partial charges in kcal/mol is= 1.38525 The RRMSE value at monopole order= 0.17553 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.37017 The RRMSE value at monopole order with cloud penetration is= 0.17362 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.70747 The RRMSE value at dipole order= 0.21636 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.69496 The RRMSE value at dipole order with cloud penetration= 0.21477 ****************************************************** 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.