92 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.335200 0.000000 0.000000 }, { 0.000000 11.320000 0.000000 }, { -0.037020 0.000000 17.675961 }] Co 0.000000 5.660000 0.000000 0.935815 Co -0.018510 0.000000 8.837981 0.936028 Co 3.667600 5.660000 0.000000 0.926664 Co 3.649090 0.000000 8.837981 0.927130 H 5.176459 5.380396 12.954712 0.105289 H 6.762036 7.918340 10.292712 0.117863 H 7.019197 5.571704 14.291014 0.113576 H 5.053091 6.601824 10.918441 0.109006 H 3.686545 9.000532 11.968393 0.120377 H 3.792319 7.811932 13.999361 0.121775 H 2.103211 11.040396 13.559230 0.105335 H 0.517634 2.258340 16.221229 0.117826 H 0.260473 11.231704 12.222927 0.113514 H 2.226579 0.941824 15.595500 0.109019 H 3.593125 3.340532 14.545548 0.120353 H 3.487351 2.151932 12.514580 0.121742 H 2.121721 5.939604 4.721249 0.105289 H 0.536144 3.401660 7.383249 0.117864 H 0.278983 5.748296 3.384947 0.113576 H 2.245089 4.718176 6.757520 0.109006 H 3.611635 2.319468 5.707568 0.120378 H 3.505861 3.508068 3.676600 0.121774 H 5.194969 0.279604 4.116731 0.105335 H 6.780546 9.061660 1.454732 0.117827 H 7.037707 0.088296 5.453034 0.113515 H 5.071601 10.378176 2.080461 0.109019 H 3.705055 7.979468 3.130413 0.120353 H 3.810829 9.168068 5.161381 0.121742 C 1.902365 7.040700 13.948631 -0.066798 C 2.912816 8.443022 12.254213 -0.099621 C 0.654235 7.622775 11.904053 0.060384 C 1.768193 8.430796 11.502101 -0.076071 C 0.720371 6.908709 13.142961 0.060772 C 1.973925 6.504132 15.364476 0.639363 C 1.694372 9.378960 10.325236 0.638040 C 2.974068 7.744804 13.478627 -0.106164 C 5.877507 5.935302 12.698764 -0.080197 C 6.824896 7.460333 11.099796 -0.147842 C 6.976112 6.056200 13.498248 -0.140132 C 5.802292 6.648915 11.486723 -0.080163 C 5.377305 1.380700 12.565310 -0.066906 C 4.366854 2.783022 14.259728 -0.099541 C 6.625435 1.962775 14.609889 0.060433 C 5.511477 2.770796 15.011840 -0.076239 C 6.559299 1.248709 13.370981 0.060804 C 5.305745 0.844132 11.149466 0.639345 C 5.585298 3.718960 16.188706 0.638090 C 4.305602 2.084804 13.035314 -0.106164 C 1.402163 0.275302 13.815178 -0.080134 C 0.454774 1.800333 15.414145 -0.147870 C 0.303558 0.396200 13.015694 -0.140207 C 1.477378 0.988915 15.027218 -0.080142 C 5.395815 4.279300 3.727330 -0.066798 C 4.385364 2.876978 5.421748 -0.099621 C 6.643945 3.697225 5.771908 0.060384 C 5.529987 2.889204 6.173860 -0.076071 C 6.577809 4.411291 4.533000 0.060773 C 5.324255 4.815868 2.311485 0.639363 C 5.603808 1.941040 7.350725 0.638040 C 4.324112 3.575196 4.197334 -0.106164 C 1.420673 5.384698 4.977197 -0.080197 C 0.473284 3.859667 6.576165 -0.147842 C 0.322068 5.263800 4.177713 -0.140132 C 1.495888 4.671085 6.189238 -0.080162 C 1.920875 9.939300 5.110651 -0.066905 C 2.931326 8.536978 3.416233 -0.099541 C 0.672745 9.357225 3.066072 0.060434 C 1.786703 8.549204 2.664121 -0.076239 C 0.738881 10.071291 4.304980 0.060805 C 1.992435 10.475868 6.526495 0.639345 C 1.712882 7.601040 1.487255 0.638090 C 2.992578 9.235196 4.640647 -0.106164 C 5.896017 11.044698 3.860783 -0.080133 C 6.843406 9.519667 2.261816 -0.147869 C 6.994622 10.923800 4.660267 -0.140206 C 5.820802 10.331085 2.648743 -0.080141 O 0.922455 6.571826 16.050303 -0.565690 O 2.750971 9.593700 9.677235 -0.565671 O 0.582478 9.916433 10.126558 -0.541975 O 3.090095 6.097405 15.762715 -0.548724 O 6.357215 0.911826 10.463639 -0.564729 O 4.528699 3.933700 16.836706 -0.564792 O 6.697192 4.256433 16.387383 -0.541549 O 4.189575 0.437405 10.751227 -0.548409 O 6.375725 4.748174 1.625658 -0.565690 O 4.547209 1.726300 7.998726 -0.565670 O 6.715702 1.403567 7.549403 -0.541976 O 4.208085 5.222595 1.913246 -0.548725 O 0.940965 10.408174 7.212322 -0.564729 O 2.769481 7.386300 0.839255 -0.564792 O 0.600988 7.063567 1.288578 -0.541550 O 3.108605 10.882595 6.924734 -0.548409 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 Co 0.000000 5.660000 0.000000 0.935815 136.666190 0.24172637E+04 0.81069290E+05 20.094572 15.069259 0.552270 2.008742 0.999950 47.796858 129.020144 0.518421 0.352282 -1.194467 -0.000000 0.000000 0.000000 0.000000 -0.041691 -0.033379 0.018675 -0.371812 0.392748 -0.258477 0.106685 0.151792 24.726934 21.312743 8.932833 -1.237452 20.533873 4.935538 32.334187 2.802284 2 Co -0.018510 0.000000 8.837981 0.936028 136.863130 0.24207066E+04 0.81216404E+05 20.114649 15.080597 0.547388 2.006954 0.999947 47.826112 129.138595 0.518177 0.352311 -1.194402 0.000000 0.000000 0.000000 0.000000 0.042156 -0.035299 -0.020785 -0.338353 0.476903 -0.256388 0.086628 0.169760 24.755301 21.328366 -8.944189 -1.233631 20.561344 -4.948467 32.376194 2.803066 3 Co 3.667600 5.660000 0.000000 0.926664 133.393745 0.25502640E+04 0.86702901E+05 19.958875 15.585086 0.412632 1.964630 0.999733 48.262719 131.267602 0.504421 0.357161 -1.190090 -0.000000 0.000000 0.000000 0.000000 0.020808 -0.072017 0.007678 -0.311725 0.432532 -0.242866 0.085047 0.157819 24.367608 23.140047 -9.169569 3.263496 18.445398 1.034934 31.517379 2.796521 4 Co 3.649090 0.000000 8.837981 0.927130 132.999793 0.25421018E+04 0.86349837E+05 19.917340 15.558038 0.418797 1.967093 0.999739 48.199749 131.007626 0.504998 0.357066 -1.190257 -0.000000 0.000000 -0.000000 0.000000 -0.022419 -0.068513 0.015623 -0.334699 0.391444 -0.246156 0.095309 0.150847 24.311758 23.089269 9.147369 3.249876 18.407936 -1.036413 31.438068 2.795070 5 H 5.176459 5.380396 12.954712 0.105289 1.080339 0.77479195E+01 0.75601286E+02 1.747128 1.632705 -0.949089 2.423089 0.997893 3.555805 9.986577 0.486520 1.290213 -0.706131 -0.028722 -0.019944 0.009902 0.036342 0.010844 0.006156 -0.007923 0.017765 0.011368 -0.019974 0.007040 0.012934 1.800895 2.034085 0.478602 -0.200653 1.902937 -0.226691 1.465663 -0.000009 6 H 6.762036 7.918340 10.292712 0.117863 1.120644 0.82176350E+01 0.80690490E+02 1.741695 1.646203 -0.997900 2.405655 0.998247 3.393128 9.300207 0.504405 1.236662 -0.719692 -0.006380 0.018383 -0.034670 0.039757 0.003236 0.007760 -0.008267 0.019449 0.029856 -0.018524 0.002155 0.016369 1.772561 1.508773 0.100413 0.014806 1.736164 -0.436735 2.072745 -0.000134 7 H 7.019197 5.571704 14.291014 0.113576 1.013087 0.73034374E+01 0.71200492E+02 1.750650 1.642329 -1.340294 2.239671 0.993800 3.866873 11.358692 0.453655 1.384919 -0.684177 0.000034 -0.020065 0.031893 0.037680 0.002808 0.001855 -0.008931 0.011614 -0.006517 -0.013027 0.005481 0.007547 1.798897 1.508131 0.081649 0.074560 1.747088 -0.495573 2.141473 -0.000026 8 H 5.053091 6.601824 10.918441 0.109006 1.139708 0.82470914E+01 0.80071376E+02 1.684651 1.590220 -0.776178 2.504869 0.999542 3.238927 8.483450 0.548636 1.149860 -0.741884 -0.029716 0.001745 -0.026609 0.039926 0.010372 0.009979 -0.012650 0.011235 0.018967 -0.023542 0.008156 0.015386 1.714441 2.076458 0.048885 0.415828 1.395866 0.036431 1.671000 -0.000046 9 H 3.686545 9.000532 11.968393 0.120377 1.208809 0.90793616E+01 0.92300669E+02 1.894220 1.774070 -1.241854 2.283959 0.994650 3.739343 10.767059 0.463489 1.299923 -0.703855 0.034583 0.024930 -0.011256 0.044093 0.013194 0.004376 -0.007999 0.015571 -0.007141 -0.019100 0.002589 0.016511 1.960310 2.284843 0.431810 -0.254296 1.940956 -0.261914 1.655131 0.000071 10 H 3.792319 7.811932 13.999361 0.121775 1.272433 0.97531390E+01 0.99503033E+02 1.867664 1.772017 -1.123533 2.344169 0.996181 3.479198 9.576401 0.497269 1.207321 -0.727339 0.037196 0.005709 0.020449 0.042829 0.012810 0.008051 -0.003497 0.017448 0.003474 -0.018573 0.001570 0.017003 1.901162 2.335795 -0.011007 0.374964 1.552332 -0.087750 1.815360 0.000024 11 H 2.103211 11.040396 13.559230 0.105335 1.080250 0.77470752E+01 0.75590078E+02 1.746936 1.632540 -0.949170 2.423072 0.997893 3.555528 9.985210 0.486584 1.290094 -0.706156 0.028713 -0.019955 -0.009901 0.036341 -0.010840 0.006165 0.007922 0.017762 0.011380 -0.019975 0.007039 0.012936 1.800685 2.033824 -0.478518 -0.200617 1.902723 0.226655 1.465507 -0.000007 12 H 0.517634 2.258340 16.221229 0.117826 1.118447 0.81969292E+01 0.80427585E+02 1.738636 1.643523 -0.996971 2.405985 0.998262 3.389557 9.283645 0.505150 1.235753 -0.719904 0.006421 0.018394 0.034642 0.039744 -0.003189 0.007814 0.008345 0.019406 0.029748 -0.018531 0.002109 0.016422 1.769360 1.506357 -0.100106 0.014765 1.733049 0.435427 2.068675 -0.000131 13 H 0.260473 11.231704 12.222927 0.113514 1.012537 0.72978590E+01 0.71125087E+02 1.749308 1.641159 -1.340272 2.239547 0.993819 3.864406 11.345895 0.454090 1.384003 -0.684361 0.000009 -0.020113 -0.031872 0.037688 -0.002775 0.001780 0.008926 0.011589 -0.006415 -0.012988 0.005475 0.007512 1.797475 1.507048 -0.081526 0.074472 1.745727 0.494971 2.139650 -0.000028 14 H 2.226579 0.941824 15.595500 0.109019 1.139417 0.82442255E+01 0.80034935E+02 1.684217 1.589825 -0.775969 2.504971 0.999544 3.238433 8.481125 0.548778 1.149688 -0.741927 0.029722 0.001743 0.026610 0.039931 -0.010372 0.009994 0.012652 0.011234 0.018948 -0.023549 0.008154 0.015395 1.713994 2.075846 -0.048837 0.415679 1.395542 -0.036405 1.670594 -0.000018 15 H 3.593125 3.340532 14.545548 0.120353 1.209003 0.90807068E+01 0.92312941E+02 1.893971 1.773841 -1.242953 2.283382 0.994641 3.739314 10.765057 0.463684 1.299394 -0.703963 -0.034615 0.024940 0.011206 0.044111 -0.013202 0.004373 0.007968 0.015573 -0.007291 -0.019075 0.002531 0.016544 1.960054 2.284507 -0.431741 -0.254269 1.940720 0.261884 1.654935 0.000068 16 H 3.487351 2.151932 12.514580 0.121742 1.272138 0.97494269E+01 0.99444803E+02 1.866435 1.770933 -1.124320 2.343738 0.996170 3.478462 9.569971 0.497790 1.206304 -0.727572 -0.037201 0.005720 -0.020416 0.042818 -0.012826 0.008051 0.003511 0.017446 0.003422 -0.018587 0.001572 0.017015 1.899865 2.334029 0.011000 0.374540 1.551434 0.087632 1.814132 0.000002 17 H 2.121721 5.939604 4.721249 0.105289 1.080339 0.77479172E+01 0.75601260E+02 1.747128 1.632705 -0.949089 2.423089 0.997893 3.555804 9.986575 0.486520 1.290213 -0.706131 0.028722 0.019944 -0.009901 0.036342 0.010844 0.006156 -0.007923 0.017765 0.011368 -0.019974 0.007040 0.012934 1.800895 2.034085 0.478602 -0.200653 1.902937 -0.226691 1.465663 -0.000009 18 H 0.536144 3.401660 7.383249 0.117864 1.120640 0.82175976E+01 0.80690030E+02 1.741691 1.646199 -0.997897 2.405657 0.998247 3.393120 9.300179 0.504406 1.236662 -0.719692 0.006380 -0.018383 0.034670 0.039757 0.003236 0.007760 -0.008267 0.019449 0.029856 -0.018524 0.002155 0.016369 1.772556 1.508770 0.100413 0.014806 1.736160 -0.436734 2.072739 -0.000134 19 H 0.278983 5.748296 3.384947 0.113576 1.013086 0.73034332E+01 0.71200443E+02 1.750650 1.642329 -1.340294 2.239671 0.993800 3.866872 11.358690 0.453655 1.384919 -0.684177 -0.000034 0.020065 -0.031893 0.037680 0.002808 0.001855 -0.008931 0.011614 -0.006517 -0.013027 0.005481 0.007547 1.798897 1.508131 0.081649 0.074560 1.747087 -0.495572 2.141473 -0.000026 20 H 2.245089 4.718176 6.757520 0.109006 1.139708 0.82470830E+01 0.80071278E+02 1.684651 1.590220 -0.776178 2.504869 0.999542 3.238924 8.483443 0.548636 1.149861 -0.741883 0.029716 -0.001745 0.026609 0.039927 0.010372 0.009979 -0.012650 0.011235 0.018968 -0.023542 0.008156 0.015386 1.714441 2.076458 0.048885 0.415828 1.395866 0.036431 1.671000 -0.000046 21 H 3.611635 2.319468 5.707568 0.120378 1.208809 0.90793618E+01 0.92300674E+02 1.894220 1.774070 -1.241856 2.283959 0.994650 3.739343 10.767060 0.463489 1.299923 -0.703855 -0.034583 -0.024930 0.011256 0.044093 0.013194 0.004376 -0.007999 0.015571 -0.007141 -0.019100 0.002589 0.016511 1.960310 2.284843 0.431810 -0.254296 1.940956 -0.261914 1.655131 0.000071 22 H 3.505861 3.508068 3.676600 0.121774 1.272434 0.97531476E+01 0.99503152E+02 1.867666 1.772019 -1.123534 2.344168 0.996181 3.479199 9.576408 0.497268 1.207322 -0.727339 -0.037196 -0.005709 -0.020450 0.042829 0.012810 0.008051 -0.003497 0.017448 0.003474 -0.018573 0.001570 0.017003 1.901164 2.335798 -0.011007 0.374964 1.552333 -0.087750 1.815362 0.000024 23 H 5.194969 0.279604 4.116731 0.105335 1.080249 0.77470687E+01 0.75590002E+02 1.746936 1.632540 -0.949171 2.423072 0.997893 3.555526 9.985205 0.486584 1.290094 -0.706155 -0.028713 0.019955 0.009901 0.036341 -0.010840 0.006165 0.007922 0.017762 0.011380 -0.019975 0.007039 0.012936 1.800684 2.033823 -0.478518 -0.200617 1.902723 0.226654 1.465507 -0.000006 24 H 6.780546 9.061660 1.454732 0.117827 1.118443 0.81968852E+01 0.80427044E+02 1.738631 1.643519 -0.996966 2.405988 0.998262 3.389548 9.283613 0.505151 1.235753 -0.719904 -0.006421 -0.018394 -0.034642 0.039744 -0.003189 0.007814 0.008345 0.019406 0.029748 -0.018531 0.002109 0.016422 1.769355 1.506353 -0.100105 0.014765 1.733044 0.435425 2.068668 -0.000131 25 H 7.037707 0.088296 5.453034 0.113515 1.012536 0.72978480E+01 0.71124956E+02 1.749306 1.641158 -1.340272 2.239548 0.993819 3.864403 11.345886 0.454090 1.384003 -0.684361 -0.000009 0.020113 0.031872 0.037688 -0.002775 0.001780 0.008926 0.011589 -0.006415 -0.012988 0.005475 0.007512 1.797474 1.507047 -0.081526 0.074472 1.745726 0.494970 2.139648 -0.000028 26 H 5.071601 10.378176 2.080461 0.109019 1.139415 0.82442066E+01 0.80034706E+02 1.684216 1.589823 -0.775968 2.504972 0.999544 3.238429 8.481112 0.548778 1.149688 -0.741927 -0.029722 -0.001743 -0.026610 0.039931 -0.010372 0.009994 0.012652 0.011234 0.018948 -0.023549 0.008154 0.015395 1.713992 2.075844 -0.048837 0.415678 1.395540 -0.036405 1.670593 -0.000018 27 H 3.705055 7.979468 3.130413 0.120353 1.209003 0.90807020E+01 0.92312882E+02 1.893970 1.773840 -1.242954 2.283382 0.994641 3.739313 10.765054 0.463684 1.299394 -0.703963 0.034615 -0.024940 -0.011206 0.044112 -0.013202 0.004373 0.007968 0.015573 -0.007291 -0.019075 0.002531 0.016544 1.960054 2.284507 -0.431741 -0.254269 1.940719 0.261884 1.654935 0.000069 28 H 3.810829 9.168068 5.161381 0.121742 1.272138 0.97494333E+01 0.99444889E+02 1.866436 1.770934 -1.124321 2.343738 0.996170 3.478463 9.569976 0.497790 1.206304 -0.727572 0.037201 -0.005720 0.020416 0.042818 -0.012826 0.008051 0.003511 0.017446 0.003422 -0.018587 0.001572 0.017015 1.899866 2.334031 0.011000 0.374540 1.551435 0.087632 1.814132 0.000003 29 C 1.902365 7.040700 13.948631 -0.066798 40.069291 0.46587039E+03 0.11036681E+05 10.036632 7.117420 0.079933 2.022528 0.999131 27.754558 77.613952 0.634047 0.407766 -1.080161 -0.009898 0.015279 -0.026821 0.032416 -0.021357 -0.015876 0.006693 -0.016544 -0.040521 -0.026046 -0.008177 0.034222 12.178764 12.292323 2.243276 1.471908 8.555357 -4.900122 15.688613 0.007214 30 C 2.912816 8.443022 12.254213 -0.099621 34.963275 0.46146339E+03 0.11015314E+05 9.292397 7.177037 0.111343 2.007389 0.999697 29.514633 85.583743 0.613002 0.418586 -1.062495 -0.010904 -0.023356 0.023506 0.034884 0.003874 -0.009014 0.007998 -0.014009 -0.040316 -0.020338 0.004294 0.016044 10.562472 11.157179 0.949661 1.472219 8.838102 -4.465870 11.692134 0.001734 31 C 0.654235 7.622775 11.904053 0.060384 35.444723 0.43082171E+03 0.10062272E+05 9.409172 6.973554 -0.145551 1.959633 0.999155 26.967764 76.195830 0.619535 0.423294 -1.064422 -0.004019 0.007080 -0.008338 0.011653 0.012188 0.005188 -0.004004 0.027385 -0.057345 -0.021756 -0.006385 0.028141 10.968346 12.765991 4.099216 0.938909 9.703313 -3.577393 10.435734 0.000792 32 C 1.768193 8.430796 11.502101 -0.076071 40.570066 0.47072393E+03 0.11203989E+05 10.189825 7.196112 0.096173 2.027830 0.999366 28.059060 79.188126 0.623791 0.412535 -1.074777 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0.50405039E+04 7.735229 5.640880 -0.153320 2.019144 0.999193 22.080510 62.647415 0.605699 0.489272 -1.006249 -0.007673 0.029954 -0.049024 0.057961 0.033539 0.028364 0.106768 -0.038036 0.031247 -0.094847 -0.036392 0.131238 9.187170 9.727369 -0.374956 -1.217796 8.079192 -4.218231 9.754947 -0.000069 36 C 2.974068 7.744804 13.478627 -0.106164 33.855076 0.43792436E+03 0.10321294E+05 9.076251 6.978789 0.068312 1.991563 0.999732 29.426806 84.890133 0.623130 0.417054 -1.063077 -0.012257 0.008425 -0.031433 0.034774 -0.004952 0.010943 0.018821 0.000305 -0.008368 -0.024747 0.005660 0.019086 10.342682 10.718600 1.798366 -0.148333 8.753769 -4.757437 11.555676 0.001800 37 C 5.877507 5.935302 12.698764 -0.080197 30.036234 0.41504100E+03 0.96642943E+04 8.420850 6.836420 0.142148 2.028271 0.999647 28.704382 82.660854 0.622916 0.422277 -1.058382 0.012500 0.020803 -0.018628 0.030595 0.013626 -0.004830 -0.007956 0.003013 -0.007042 -0.013419 -0.005275 0.018694 9.054884 10.419958 2.104698 1.449966 7.830669 -2.531381 8.914027 0.000167 38 C 6.824896 7.460333 11.099796 -0.147842 33.110201 0.44017646E+03 0.10388936E+05 8.923623 7.004817 0.084003 1.992029 0.999670 29.771471 85.978476 0.620817 0.418021 -1.062334 0.003457 0.001357 0.020532 0.020865 -0.015627 0.006919 -0.019041 -0.007528 0.071097 -0.028896 -0.007088 0.035984 9.813552 12.225593 3.892449 0.752230 8.574457 -2.263576 8.640605 0.000540 39 C 6.976112 6.056200 13.498248 -0.140132 34.528280 0.46143669E+03 0.11064355E+05 9.327927 7.275544 -0.089066 1.942251 0.999277 30.202837 89.080598 0.593803 0.430180 -1.050509 0.003012 0.016776 -0.013241 0.021584 -0.012368 -0.008022 -0.011298 -0.020230 0.042947 -0.026804 0.005519 0.021285 10.352083 12.857210 3.513018 1.880004 8.614938 -2.386426 9.584101 0.000783 40 C 5.802292 6.648915 11.486723 -0.080163 29.496382 0.39868512E+03 0.91562051E+04 8.208170 6.624314 0.208926 2.047145 0.999827 28.273791 79.876625 0.646156 0.412746 -1.068439 0.012574 -0.003974 0.024413 0.027747 0.003864 0.021073 -0.007183 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0.639345 23.792417 0.24396338E+03 0.50356571E+04 7.720111 5.615341 -0.184956 2.007482 0.999153 22.017716 62.144973 0.612231 0.484684 -1.010027 -0.004108 -0.012161 -0.053915 0.055422 -0.042491 0.013782 -0.067511 -0.123018 -0.224429 -0.097969 -0.036663 0.134632 9.169597 9.995628 1.238629 0.076467 5.687913 3.011924 11.825250 -0.000280 47 C 5.585298 3.718960 16.188706 0.638090 23.651909 0.24381663E+03 0.50388597E+04 7.734223 5.640228 -0.151080 2.019956 0.999202 22.075994 62.631329 0.605726 0.489284 -1.006248 0.007675 0.030085 0.048768 0.057813 -0.033761 0.028261 -0.106825 -0.037986 0.030709 -0.094985 -0.036310 0.131294 9.185898 9.726611 0.374321 -1.218503 8.077956 4.217284 9.753128 0.000238 48 C 4.305602 2.084804 13.035314 -0.106164 33.855647 0.43794807E+03 0.10321924E+05 9.076441 6.979249 0.067747 1.991384 0.999731 29.426902 84.888859 0.623077 0.417086 -1.063064 0.012260 0.008438 0.031484 0.034824 0.004908 0.010914 -0.018801 0.000338 -0.008594 -0.024714 0.005666 0.019048 10.342605 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68 C 1.786703 8.549204 2.664121 -0.076239 40.571628 0.47076736E+03 0.11205149E+05 10.189554 7.196097 0.096019 2.027750 0.999365 28.060486 79.189549 0.623844 0.412495 -1.074815 -0.005800 0.019991 0.025714 0.033083 0.021354 -0.010049 -0.018209 0.000183 0.024229 -0.026706 -0.006711 0.033416 12.497875 12.431044 -2.644450 0.869742 12.037572 6.279336 13.025010 0.007029 69 C 0.738881 10.071291 4.304980 0.060805 35.398385 0.42830272E+03 0.99879728E+04 9.383514 6.941919 -0.149468 1.958199 0.999030 26.934688 76.023367 0.622501 0.421929 -1.065368 -0.003674 0.003635 0.011072 0.012219 -0.010567 0.005218 -0.002624 0.039169 -0.015375 -0.019806 -0.006060 0.025866 10.899078 12.964869 -3.518431 1.968979 8.898957 3.217428 10.833407 0.000807 70 C 1.992435 10.475868 6.526495 0.639345 23.792416 0.24396340E+03 0.50356576E+04 7.720111 5.615341 -0.184955 2.007482 0.999153 22.017719 62.144983 0.612231 0.484684 -1.010027 0.004108 0.012160 0.053915 0.055422 -0.042491 0.013782 -0.067511 -0.123018 -0.224428 -0.097968 -0.036663 0.134632 9.169596 9.995626 1.238629 0.076466 5.687913 3.011923 11.825250 -0.000279 71 C 1.712882 7.601040 1.487255 0.638090 23.651907 0.24381660E+03 0.50388589E+04 7.734222 5.640227 -0.151079 2.019957 0.999202 22.075992 62.631317 0.605726 0.489284 -1.006248 -0.007675 -0.030084 -0.048768 0.057813 -0.033761 0.028261 -0.106825 -0.037987 0.030710 -0.094984 -0.036310 0.131295 9.185897 9.726610 0.374322 -1.218503 8.077955 4.217284 9.753127 0.000238 72 C 2.992578 9.235196 4.640647 -0.106164 33.855642 0.43794798E+03 0.10321921E+05 9.076440 6.979247 0.067748 1.991385 0.999731 29.426900 84.888844 0.623078 0.417086 -1.063064 -0.012261 -0.008439 -0.031483 0.034824 0.004908 0.010914 -0.018801 0.000337 -0.008593 -0.024714 0.005666 0.019048 10.342603 10.718597 -1.798911 -0.149708 8.754166 4.757354 11.555046 0.001666 73 C 5.896017 11.044698 3.860783 -0.080133 30.033440 0.41500990E+03 0.96633808E+04 8.420348 6.836285 0.142009 2.028260 0.999646 28.702875 82.655475 0.622906 0.422292 -1.058374 0.012525 -0.020764 -0.018638 0.030584 -0.013600 -0.004804 0.007968 0.002930 -0.007021 -0.013403 -0.005259 0.018662 9.054127 10.419143 -2.104642 1.449678 7.830359 2.531017 8.912880 0.000133 74 C 6.843406 9.519667 2.261816 -0.147869 33.113364 0.44026907E+03 0.10391453E+05 8.924114 7.005779 0.083600 1.991870 0.999670 29.771528 85.974201 0.620758 0.418048 -1.062339 0.003399 -0.001413 0.020570 0.020897 0.015665 0.007015 0.019166 -0.007476 0.070966 -0.028916 -0.007186 0.036103 9.813795 12.228076 -3.893308 0.752305 8.574513 2.262033 8.638795 0.000505 75 C 6.994622 10.923800 4.660267 -0.140206 34.526009 0.46142249E+03 0.11063592E+05 9.326574 7.274921 -0.088674 1.942308 0.999282 30.201600 89.066377 0.593909 0.430119 -1.050578 0.002983 -0.016673 -0.013301 0.021537 0.012370 -0.008156 0.011383 -0.020341 0.042758 -0.026898 0.005556 0.021342 10.350284 12.855018 -3.512580 1.879441 8.613724 2.385664 9.582111 0.000738 76 C 5.820802 10.331085 2.648743 -0.080141 29.494967 0.39868150E+03 0.91560877E+04 8.207853 6.624360 0.209086 2.047206 0.999827 28.273303 79.874716 0.646144 0.412756 -1.068434 0.012557 0.003973 0.024428 0.027753 -0.003876 0.021119 0.007206 0.017339 0.018808 -0.021559 -0.005621 0.027180 8.833248 10.200410 -2.409624 0.600335 7.706013 2.567995 8.593323 0.000358 77 O 0.922455 6.571826 16.050303 -0.565690 39.568764 0.57604143E+03 0.14139571E+05 9.302962 7.495258 0.010949 2.033100 0.997429 28.693514 77.115986 0.682296 0.365722 -1.129644 0.012923 0.024366 -0.030922 0.041435 0.037857 -0.040037 0.065189 -0.047036 -0.140597 -0.106803 0.022891 0.083912 10.595143 11.906658 1.180291 -4.952654 6.187308 -1.463155 13.691463 0.045394 78 O 2.750971 9.593700 9.677235 -0.565671 37.878486 0.54165659E+03 0.13075714E+05 8.990206 7.209347 0.188012 2.091230 0.998150 28.349710 75.242573 0.705124 0.359831 -1.135699 -0.018651 -0.032960 0.006687 0.038457 0.051326 -0.024835 0.072069 0.022638 0.078750 -0.105991 0.027220 0.078771 10.361885 12.110220 3.067203 -4.557190 8.102558 -3.188675 10.872877 0.043473 79 O 0.582478 9.916433 10.126558 -0.541975 41.545228 0.59856306E+03 0.14814180E+05 9.604922 7.653141 0.036896 2.062143 0.996292 27.970988 75.157137 0.674431 0.366945 -1.130207 0.011775 -0.032758 0.017299 0.038871 -0.030609 0.027153 0.058548 -0.006037 -0.051743 -0.081739 0.022884 0.058854 10.921268 12.034070 -4.282189 2.273390 10.959137 -3.715976 9.770598 0.045469 80 O 3.090095 6.097405 15.762715 -0.548724 40.354627 0.56345786E+03 0.13722934E+05 9.378860 7.369778 0.240281 2.121139 0.997843 27.921723 74.189337 0.695732 0.361475 -1.135556 -0.013472 0.010947 -0.025928 0.031202 -0.019049 0.047982 0.019898 -0.038892 -0.167411 -0.086687 0.031562 0.055125 10.921554 13.507557 -3.971341 4.265414 7.709884 -2.766483 11.547221 0.042212 81 O 6.357215 0.911826 10.463639 -0.564729 39.560916 0.57586986E+03 0.14135262E+05 9.305567 7.497161 -0.001180 2.029982 0.997292 28.678883 77.093411 0.681751 0.366016 -1.129340 -0.013122 0.024543 0.030655 0.041404 -0.038369 -0.040391 -0.064295 -0.048445 -0.143973 -0.107113 0.022789 0.084324 10.598417 11.907900 -1.181298 -4.955004 6.189507 1.464380 13.697844 0.046035 82 O 4.528699 3.933700 16.836706 -0.564792 37.901670 0.54199809E+03 0.13087058E+05 8.997838 7.214763 0.179166 2.088913 0.998069 28.343740 75.255157 0.704343 0.360145 -1.135361 0.018922 -0.032851 -0.006321 0.038434 -0.051733 -0.024654 -0.073276 0.019730 0.075194 -0.106450 0.026330 0.080119 10.371548 12.120292 -3.071383 -4.562076 8.110689 3.193070 10.883662 0.044114 83 O 6.697192 4.256433 16.387383 -0.541549 41.472818 0.59738193E+03 0.14776934E+05 9.592594 7.644663 0.039370 2.063346 0.996305 27.946976 75.060405 0.674960 0.366856 -1.130330 -0.011526 -0.033283 -0.016482 0.038888 0.030276 0.029421 -0.058863 -0.003597 -0.045778 -0.082905 0.025023 0.057882 10.905845 12.020559 4.275553 2.268853 10.941856 3.707254 9.755119 0.045291 84 O 4.189575 0.437405 10.751227 -0.548409 40.262266 0.56203095E+03 0.13678266E+05 9.361452 7.357973 0.246404 2.123339 0.997872 27.897797 74.076947 0.696703 0.361233 -1.135849 0.013085 0.011671 0.025687 0.031101 0.017671 0.049275 -0.021858 -0.038571 -0.166206 -0.087873 0.033899 0.053975 10.899264 13.481731 3.962350 4.254187 7.695677 2.758635 11.520386 0.042101 85 O 6.375725 4.748174 1.625658 -0.565690 39.568780 0.57604168E+03 0.14139579E+05 9.302965 7.495260 0.010947 2.033100 0.997429 28.693518 77.116005 0.682296 0.365722 -1.129644 -0.012923 -0.024366 0.030921 0.041434 0.037857 -0.040037 0.065189 -0.047036 -0.140597 -0.106804 0.022892 0.083912 10.595147 11.906662 1.180292 -4.952656 6.187310 -1.463155 13.691469 0.045394 86 O 4.547209 1.726300 7.998726 -0.565670 37.878465 0.54165622E+03 0.13075702E+05 8.990203 7.209345 0.188012 2.091230 0.998150 28.349701 75.242541 0.705124 0.359831 -1.135699 0.018651 0.032960 -0.006687 0.038457 0.051326 -0.024835 0.072069 0.022638 0.078750 -0.105991 0.027221 0.078771 10.361881 12.110214 3.067201 -4.557188 8.102554 -3.188675 10.872875 0.043473 87 O 6.715702 1.403567 7.549403 -0.541976 41.545252 0.59856354E+03 0.14814195E+05 9.604925 7.653144 0.036896 2.062143 0.996292 27.971000 75.157175 0.674431 0.366945 -1.130207 -0.011775 0.032758 -0.017298 0.038871 -0.030610 0.027154 0.058549 -0.006037 -0.051743 -0.081739 0.022885 0.058855 10.921272 12.034073 -4.282190 2.273392 10.959139 -3.715977 9.770603 0.045469 88 O 4.208085 5.222595 1.913246 -0.548725 40.354659 0.56345837E+03 0.13722950E+05 9.378865 7.369781 0.240281 2.121139 0.997843 27.921736 74.189381 0.695732 0.361475 -1.135556 0.013472 -0.010947 0.025927 0.031202 -0.019049 0.047982 0.019898 -0.038892 -0.167412 -0.086687 0.031562 0.055125 10.921560 13.507564 -3.971343 4.265416 7.709887 -2.766485 11.547228 0.042212 89 O 0.940965 10.408174 7.212322 -0.564729 39.560940 0.57587032E+03 0.14135277E+05 9.305571 7.497164 -0.001181 2.029982 0.997292 28.678891 77.093444 0.681751 0.366016 -1.129340 0.013123 -0.024543 -0.030654 0.041404 -0.038369 -0.040392 -0.064295 -0.048445 -0.143974 -0.107113 0.022789 0.084324 10.598422 11.907905 -1.181298 -4.955006 6.189509 1.464380 13.697852 0.046035 90 O 2.769481 7.386300 0.839255 -0.564792 37.901653 0.54199782E+03 0.13087050E+05 8.997835 7.214761 0.179165 2.088913 0.998069 28.343734 75.255135 0.704343 0.360145 -1.135361 -0.018922 0.032851 0.006320 0.038434 -0.051733 -0.024654 -0.073276 0.019729 0.075194 -0.106450 0.026331 0.080120 10.371544 12.120288 -3.071381 -4.562074 8.110687 3.193068 10.883658 0.044114 91 O 0.600988 7.063567 1.288578 -0.541550 41.472836 0.59738225E+03 0.14776944E+05 9.592597 7.644665 0.039370 2.063346 0.996305 27.946986 75.060435 0.674960 0.366856 -1.130330 0.011527 0.033283 0.016481 0.038888 0.030276 0.029421 -0.058863 -0.003597 -0.045778 -0.082906 0.025023 0.057882 10.905847 12.020562 4.275555 2.268854 10.941858 3.707255 9.755122 0.045291 92 O 3.108605 10.882595 6.924734 -0.548409 40.262298 0.56203158E+03 0.13678286E+05 9.361457 7.357977 0.246404 2.123339 0.997872 27.897810 74.076994 0.696703 0.361233 -1.135849 -0.013085 -0.011671 -0.025686 0.031100 0.017671 0.049275 -0.021858 -0.038571 -0.166207 -0.087874 0.033899 0.053975 10.899270 13.481738 3.962352 4.254187 7.695681 2.758636 11.520391 0.042101 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.987801 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= 32542 The rms potential error without charges in kcal/mol is= 2.66511 The rms potential error with partial charges in kcal/mol is= 0.66831 The RRMSE value at monopole order= 0.25076 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67646 The RRMSE value at monopole order with cloud penetration is= 0.25382 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49077 The RRMSE value at dipole order= 0.18415 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.48722 The RRMSE value at dipole order with cloud penetration= 0.18282 ****************************************************** 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.