44 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.113000 0.000000 0.000000 }, { 0.000000 9.959000 0.000000 }, { 0.000000 0.000000 9.959000 }] V 3.556500 6.066027 8.872473 1.610583 V 3.556500 3.892973 1.086527 1.610550 V 3.556500 1.086527 6.066027 1.610542 V 3.556500 8.872473 3.892973 1.610561 H 3.556500 3.548392 8.527892 0.468117 H 3.556500 6.410608 1.431108 0.468119 H 3.556500 1.431108 3.548392 0.468118 H 3.556500 8.527892 6.410608 0.468122 C 3.556500 4.403870 4.127010 0.201629 C 3.556500 5.555130 5.831990 0.201639 C 3.556500 5.831990 4.403870 0.201643 C 3.556500 4.127010 5.555130 0.201649 C 3.556500 0.575630 9.106510 0.201637 C 3.556500 9.383370 0.852490 0.201632 C 3.556500 9.106510 9.383370 0.201650 C 3.556500 0.852490 0.575630 0.201641 C 0.718413 5.493384 9.445116 0.205553 C 0.718413 4.465616 0.513884 0.205537 C 0.718413 0.513884 5.493384 0.205548 C 0.718413 9.445116 4.465616 0.205537 C 6.394587 9.445116 4.465616 0.205547 C 6.394587 0.513884 5.493384 0.205544 C 6.394587 4.465616 0.513884 0.205548 C 6.394587 5.493384 9.445116 0.205549 O 3.556500 6.273174 6.850796 -0.469030 O 3.556500 3.685826 3.108204 -0.469015 O 3.556500 3.108204 6.273174 -0.469025 O 3.556500 6.850796 3.685826 -0.469025 O 3.556500 8.665326 1.871296 -0.469023 O 3.556500 1.293674 8.087704 -0.469023 O 3.556500 1.871296 1.293674 -0.469018 O 3.556500 8.087704 8.665326 -0.469031 O 1.566994 6.149682 8.788817 -0.465250 O 1.566994 3.809317 1.170182 -0.465239 O 1.566994 1.170182 6.149682 -0.465239 O 1.566994 8.788817 3.809317 -0.465236 O 5.546006 8.788817 3.809317 -0.465236 O 5.546006 1.170182 6.149682 -0.465237 O 5.546006 3.809317 1.170182 -0.465239 O 5.546006 6.149682 8.788817 -0.465248 O 3.556500 5.837966 0.858466 -1.024523 O 3.556500 4.121034 9.100534 -1.024522 O 3.556500 9.100534 5.837966 -1.024519 O 3.556500 0.858466 4.121034 -1.024518 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 V 3.556500 6.066027 8.872473 1.610583 68.231226 0.11739935E+04 0.32697524E+05 12.264220 10.046112 1.629471 2.451301 0.998885 38.688414 93.559365 0.682174 0.322375 -1.227652 -0.000000 -0.020001 0.020001 0.028285 0.000000 -0.000000 -0.105048 0.022089 -0.022081 -0.112411 0.014725 0.097686 14.223789 15.061897 -0.000000 0.000000 13.804736 -0.889377 13.804734 1.886992 2 V 3.556500 3.892973 1.086527 1.610550 68.229704 0.11739555E+04 0.32696589E+05 12.264807 10.046568 1.628904 2.451124 0.998884 38.686330 93.558146 0.682088 0.322415 -1.227599 0.000000 0.019996 -0.019996 0.028279 -0.000000 0.000000 -0.105151 0.022120 -0.022111 -0.112523 0.014745 0.097778 14.224496 15.062638 -0.000001 0.000001 13.805425 -0.889418 13.805426 1.886895 3 V 3.556500 1.086527 6.066027 1.610542 68.232704 0.11740213E+04 0.32698644E+05 12.264666 10.046450 1.629210 2.451214 0.998884 38.688282 93.560959 0.682137 0.322389 -1.227633 -0.000000 -0.019999 -0.020000 0.028284 0.000001 0.000001 0.105093 0.022121 -0.022119 -0.112467 0.014747 0.097719 14.224333 15.062483 0.000000 -0.000000 13.805259 0.889418 13.805259 1.886978 4 V 3.556500 8.872473 3.892973 1.610561 68.230714 0.11739792E+04 0.32697244E+05 12.264589 10.046397 1.629143 2.451197 0.998884 38.687352 93.559023 0.682125 0.322397 -1.227622 0.000000 0.020000 0.020000 0.028284 -0.000001 -0.000001 0.105109 0.022168 -0.022152 -0.112497 0.014776 0.097721 14.224236 15.062368 -0.000001 -0.000001 13.805170 0.889411 13.805170 1.886971 5 H 3.556500 3.548392 8.527892 0.468117 0.287619 0.15506068E+01 0.10587767E+02 0.868972 0.851580 -1.422968 2.419886 0.999866 2.031529 5.532228 0.511473 1.753802 -0.625066 -0.000000 -0.012977 -0.012976 0.018352 0.000000 -0.000000 -0.002761 0.015143 -0.015144 -0.007809 -0.002287 0.010096 0.878506 0.775214 -0.000000 -0.000000 0.930152 0.108406 0.930152 0.000416 6 H 3.556500 6.410608 1.431108 0.468119 0.287620 0.15506132E+01 0.10587815E+02 0.868972 0.851579 -1.422963 2.419887 0.999866 2.031528 5.532214 0.511476 1.753792 -0.625067 -0.000000 0.012976 0.012977 0.018351 0.000000 -0.000000 -0.002761 0.015144 -0.015143 -0.007809 -0.002287 0.010096 0.878505 0.775214 0.000000 -0.000000 0.930151 0.108406 0.930151 0.000413 7 H 3.556500 1.431108 3.548392 0.468118 0.287618 0.15506046E+01 0.10587751E+02 0.868972 0.851580 -1.422971 2.419885 0.999866 2.031528 5.532229 0.511472 1.753805 -0.625066 0.000000 0.012976 -0.012976 0.018351 0.000000 -0.000000 0.002761 0.015144 -0.015144 -0.007809 -0.002287 0.010096 0.878506 0.775214 0.000000 0.000000 0.930152 -0.108406 0.930152 0.000415 8 H 3.556500 8.527892 6.410608 0.468122 0.287617 0.15505978E+01 0.10587688E+02 0.868969 0.851576 -1.422965 2.419889 0.999866 2.031521 5.532198 0.511475 1.753797 -0.625067 0.000000 -0.012976 0.012977 0.018351 -0.000000 0.000000 0.002761 0.015144 -0.015144 -0.007809 -0.002287 0.010096 0.878502 0.775211 -0.000000 0.000000 0.930147 -0.108405 0.930147 0.000414 9 C 3.556500 4.403870 4.127010 0.201629 37.178776 0.33885811E+03 0.74474313E+04 9.516075 6.160648 0.465480 2.174382 0.999621 24.931635 68.158775 0.663516 0.420016 -1.067327 -0.000000 -0.089151 -0.112863 0.143826 -0.000000 -0.000000 -0.042518 0.110920 -0.249276 -0.103313 0.006307 0.097006 11.975971 4.726013 0.000000 0.000000 12.821909 4.726171 18.379992 0.020700 10 C 3.556500 5.555130 5.831990 0.201639 37.178606 0.33885584E+03 0.74473722E+04 9.516062 6.160639 0.465444 2.174373 0.999621 24.931550 68.158604 0.663514 0.420018 -1.067326 -0.000000 0.089151 0.112865 0.143827 -0.000000 -0.000000 -0.042516 0.110920 -0.249271 -0.103311 0.006306 0.097005 11.975953 4.726009 -0.000000 0.000000 12.821903 4.726164 18.379947 0.020700 11 C 3.556500 5.831990 4.403870 0.201643 37.178560 0.33885562E+03 0.74473644E+04 9.516045 6.160630 0.465462 2.174379 0.999621 24.931542 68.158508 0.663516 0.420017 -1.067327 -0.000000 0.112864 -0.089152 0.143827 -0.000000 0.000000 0.042516 0.180095 -0.041739 -0.103311 0.006306 0.097004 11.975932 4.726001 -0.000000 0.000000 18.379923 -4.726160 12.821871 0.020697 12 C 3.556500 4.127010 5.555130 0.201649 37.178457 0.33885434E+03 0.74473314E+04 9.516043 6.160628 0.465444 2.174374 0.999621 24.931480 68.158383 0.663514 0.420018 -1.067325 0.000000 -0.112863 0.089151 0.143826 -0.000000 0.000000 0.042517 0.180096 -0.041745 -0.103312 0.006306 0.097006 11.975931 4.726001 0.000000 0.000000 18.379936 -4.726157 12.821857 0.020704 13 C 3.556500 0.575630 9.106510 0.201637 37.178630 0.33885612E+03 0.74473790E+04 9.516061 6.160639 0.465454 2.174376 0.999621 24.931557 68.158591 0.663515 0.420017 -1.067326 -0.000000 0.089152 -0.112863 0.143827 -0.000000 0.000000 0.042517 0.110918 -0.249275 -0.103312 0.006307 0.097005 11.975955 4.726008 0.000000 -0.000000 12.821891 -4.726171 18.379966 0.020702 14 C 3.556500 9.383370 0.852490 0.201632 37.178765 0.33885756E+03 0.74474191E+04 9.516088 6.160653 0.465454 2.174374 0.999621 24.931615 68.158806 0.663514 0.420018 -1.067326 -0.000000 -0.089152 0.112864 0.143827 0.000000 0.000000 0.042516 0.110923 -0.249274 -0.103312 0.006305 0.097007 11.975991 4.726020 0.000000 -0.000000 12.821923 -4.726184 18.380029 0.020699 15 C 3.556500 9.106510 9.383370 0.201650 37.178396 0.33885382E+03 0.74473167E+04 9.516028 6.160621 0.465447 2.174376 0.999621 24.931467 68.158318 0.663515 0.420018 -1.067326 -0.000000 -0.112864 -0.089152 0.143827 0.000000 -0.000000 -0.042516 0.180095 -0.041742 -0.103310 0.006306 0.097005 11.975907 4.725994 0.000000 -0.000000 18.379874 4.726143 12.821853 0.020698 16 C 3.556500 0.852490 0.575630 0.201641 37.178617 0.33885647E+03 0.74473865E+04 9.516050 6.160634 0.465475 2.174382 0.999621 24.931570 68.158571 0.663516 0.420016 -1.067327 -0.000000 0.112863 0.089150 0.143825 -0.000000 -0.000000 -0.042518 0.180095 -0.041743 -0.103312 0.006307 0.097005 11.975938 4.726003 -0.000000 -0.000000 18.379935 4.726154 12.821876 0.020701 17 C 0.718413 5.493384 9.445116 0.205553 34.542971 0.34079806E+03 0.74930636E+04 9.069550 6.176692 0.325685 2.130341 0.999549 24.805076 67.599144 0.663587 0.419804 -1.068560 0.080760 0.081313 -0.081311 0.140518 -0.038803 0.038803 0.070164 -0.110096 0.110097 -0.111826 0.004964 0.106863 11.041752 17.794733 3.300512 -3.300513 7.665261 -3.114525 7.665263 0.027495 18 C 0.718413 4.465616 0.513884 0.205537 34.543407 0.34080303E+03 0.74932018E+04 9.069633 6.176740 0.325681 2.130335 0.999549 24.805263 67.599828 0.663584 0.419804 -1.068559 0.080757 -0.081308 0.081310 0.140513 0.038802 -0.038803 0.070171 -0.110095 0.110093 -0.111827 0.004959 0.106869 11.041863 17.794944 -3.300549 3.300547 7.665324 -3.114550 7.665323 0.027506 19 C 0.718413 0.513884 5.493384 0.205548 34.543257 0.34080074E+03 0.74931395E+04 9.069606 6.176720 0.325678 2.130336 0.999549 24.805190 67.599596 0.663585 0.419804 -1.068559 0.080759 0.081309 0.081309 0.140515 -0.038802 -0.038802 -0.070168 -0.110094 0.110094 -0.111826 0.004960 0.106866 11.041834 17.794898 3.300540 3.300540 7.665302 3.114541 7.665302 0.027505 20 C 0.718413 9.445116 4.465616 0.205537 34.543439 0.34080326E+03 0.74932084E+04 9.069636 6.176742 0.325681 2.130336 0.999549 24.805276 67.599880 0.663584 0.419804 -1.068559 0.080758 -0.081309 -0.081309 0.140514 0.038803 0.038802 -0.070168 -0.110094 0.110094 -0.111827 0.004960 0.106867 11.041869 17.794947 -3.300550 -3.300550 7.665330 3.114555 7.665330 0.027505 21 C 6.394587 9.445116 4.465616 0.205547 34.543294 0.34080165E+03 0.74931639E+04 9.069611 6.176727 0.325683 2.130338 0.999549 24.805210 67.599651 0.663584 0.419804 -1.068559 -0.080758 -0.081309 -0.081309 0.140514 -0.038802 -0.038802 -0.070168 -0.110094 0.110094 -0.111826 0.004960 0.106866 11.041837 17.794892 3.300539 3.300539 7.665309 3.114546 7.665310 0.027505 22 C 6.394587 0.513884 5.493384 0.205544 34.543334 0.34080157E+03 0.74931621E+04 9.069618 6.176726 0.325679 2.130336 0.999549 24.805222 67.599692 0.663584 0.419804 -1.068559 -0.080759 0.081309 0.081309 0.140515 0.038802 0.038802 -0.070168 -0.110094 0.110094 -0.111826 0.004960 0.106866 11.041849 17.794926 -3.300546 -3.300546 7.665310 3.114544 7.665310 0.027505 23 C 6.394587 4.465616 0.513884 0.205548 34.543270 0.34080152E+03 0.74931601E+04 9.069609 6.176726 0.325682 2.130337 0.999549 24.805201 67.599614 0.663584 0.419804 -1.068559 -0.080757 -0.081308 0.081310 0.140513 -0.038802 0.038803 0.070170 -0.110094 0.110093 -0.111827 0.004959 0.106868 11.041833 17.794892 3.300539 -3.300537 7.665305 -3.114541 7.665303 0.027506 24 C 6.394587 5.493384 9.445116 0.205549 34.543053 0.34079895E+03 0.74930878E+04 9.069563 6.176699 0.325686 2.130340 0.999549 24.805110 67.599250 0.663587 0.419803 -1.068560 -0.080760 0.081313 -0.081311 0.140519 0.038803 -0.038803 0.070164 -0.110096 0.110098 -0.111827 0.004964 0.106863 11.041769 17.794764 -3.300518 3.300520 7.665271 -3.114529 7.665273 0.027495 25 O 3.556500 6.273174 6.850796 -0.469030 44.017139 0.51532115E+03 0.12251851E+05 9.956684 7.102357 0.312767 2.170567 0.997420 26.509397 69.193664 0.701817 0.367078 -1.133194 -0.000000 -0.030425 -0.122328 0.126055 0.000000 0.000000 0.053151 0.061745 -0.028298 -0.071599 0.035589 0.036010 12.207573 5.870387 -0.000000 -0.000000 10.501099 5.496507 20.251233 0.009978 26 O 3.556500 3.685826 3.108204 -0.469015 44.015881 0.51530391E+03 0.12251343E+05 9.956534 7.102259 0.312677 2.170551 0.997419 26.508895 69.192147 0.701819 0.367080 -1.133192 0.000000 0.030418 0.122325 0.126050 -0.000000 -0.000000 0.053163 0.061737 -0.028261 -0.071607 0.035579 0.036029 12.207381 5.870304 0.000000 0.000000 10.500922 5.496407 20.250918 0.009980 27 O 3.556500 3.108204 6.273174 -0.469025 44.016796 0.51531604E+03 0.12251703E+05 9.956655 7.102334 0.312741 2.170563 0.997420 26.509223 69.193202 0.701816 0.367079 -1.133193 0.000000 0.122325 -0.030423 0.126052 0.000000 0.000000 -0.053156 0.045011 -0.078470 -0.071602 0.035584 0.036018 12.207541 5.870369 0.000000 -0.000000 20.251201 -5.496484 10.501051 0.009983 28 O 3.556500 6.850796 3.685826 -0.469025 44.016614 0.51531391E+03 0.12251637E+05 9.956621 7.102314 0.312727 2.170560 0.997420 26.509185 69.193016 0.701818 0.367079 -1.133194 -0.000000 -0.122329 0.030421 0.126055 0.000000 -0.000000 -0.053157 0.045013 -0.078474 -0.071604 0.035585 0.036019 12.207494 5.870352 -0.000000 0.000000 20.251108 -5.496466 10.501022 0.009985 29 O 3.556500 8.665326 1.871296 -0.469023 44.016541 0.51531270E+03 0.12251602E+05 9.956614 7.102308 0.312719 2.170559 0.997420 26.509149 69.192916 0.701818 0.367079 -1.133194 0.000000 0.030423 -0.122328 0.126055 -0.000000 0.000000 -0.053158 0.061745 -0.028281 -0.071605 0.035586 0.036019 12.207487 5.870348 0.000000 -0.000000 10.501011 -5.496462 20.251101 0.009986 30 O 3.556500 1.293674 8.087704 -0.469023 44.016693 0.51531454E+03 0.12251659E+05 9.956640 7.102325 0.312736 2.170562 0.997420 26.509187 69.193086 0.701817 0.367079 -1.133193 -0.000000 -0.030422 0.122327 0.126053 0.000000 -0.000000 -0.053156 0.061739 -0.028280 -0.071601 0.035583 0.036018 12.207521 5.870362 -0.000000 0.000000 10.501041 -5.496476 20.251159 0.009981 31 O 3.556500 1.871296 1.293674 -0.469018 44.016057 0.51530637E+03 0.12251416E+05 9.956560 7.102276 0.312680 2.170551 0.997419 26.508953 69.192350 0.701818 0.367080 -1.133192 -0.000000 -0.122324 -0.030418 0.126049 0.000000 0.000000 0.053163 0.045000 -0.078472 -0.071607 0.035579 0.036029 12.207414 5.870318 -0.000000 -0.000000 20.250973 5.496421 10.500951 0.009981 32 O 3.556500 8.087704 8.665326 -0.469031 44.017138 0.51532135E+03 0.12251856E+05 9.956682 7.102356 0.312774 2.170569 0.997420 26.509406 69.193672 0.701818 0.367078 -1.133195 0.000000 0.122328 0.030424 0.126055 0.000000 -0.000000 0.053150 0.045021 -0.078469 -0.071598 0.035589 0.036010 12.207570 5.870385 0.000000 0.000000 20.251231 5.496506 10.501094 0.009978 33 O 1.566994 6.149682 8.788817 -0.465250 34.559917 0.45051566E+03 0.10347732E+05 8.365008 6.541763 0.564215 2.237757 0.999553 26.266770 67.186790 0.748617 0.356214 -1.142780 -0.123988 -0.041984 0.041985 0.137472 0.038172 -0.038173 0.023960 -0.004711 0.004713 -0.067600 0.025530 0.042070 9.658398 14.772665 3.575560 -3.575564 7.101263 -1.902214 7.101267 -0.008334 34 O 1.566994 3.809317 1.170182 -0.465239 34.559258 0.45050520E+03 0.10347434E+05 8.364926 6.541701 0.564099 2.237729 0.999553 26.266405 67.185738 0.748618 0.356215 -1.142779 -0.123982 0.041987 -0.041986 0.137467 -0.038180 0.038179 0.023961 -0.004705 0.004704 -0.067611 0.025529 0.042081 9.658305 14.772529 -3.575522 3.575519 7.101195 -1.902186 7.101192 -0.008313 35 O 1.566994 1.170182 6.149682 -0.465239 34.559726 0.45051197E+03 0.10347628E+05 8.364988 6.541742 0.564164 2.237744 0.999553 26.266635 67.186432 0.748617 0.356215 -1.142780 -0.123980 -0.041987 -0.041987 0.137466 0.038177 0.038176 -0.023961 -0.004706 0.004707 -0.067606 0.025530 0.042077 9.658384 14.772664 3.575557 3.575557 7.101244 1.902205 7.101244 -0.008314 36 O 1.566994 8.788817 3.809317 -0.465236 34.559484 0.45050869E+03 0.10347534E+05 8.364956 6.541723 0.564128 2.237735 0.999553 26.266517 67.186074 0.748618 0.356215 -1.142779 -0.123981 0.041987 0.041987 0.137466 -0.038177 -0.038177 -0.023960 -0.004702 0.004702 -0.067606 0.025527 0.042079 9.658342 14.772580 -3.575538 -3.575539 7.101222 1.902199 7.101223 -0.008329 37 O 5.546006 8.788817 3.809317 -0.465236 34.559490 0.45050886E+03 0.10347539E+05 8.364956 6.541723 0.564131 2.237736 0.999553 26.266526 67.186090 0.748618 0.356215 -1.142779 0.123980 0.041987 0.041987 0.137466 0.038177 0.038178 -0.023960 -0.004702 0.004703 -0.067606 0.025527 0.042079 9.658341 14.772581 3.575538 3.575538 7.101221 1.902198 7.101222 -0.008329 38 O 5.546006 1.170182 6.149682 -0.465237 34.559674 0.45051110E+03 0.10347603E+05 8.364979 6.541735 0.564165 2.237745 0.999553 26.266616 67.186361 0.748618 0.356215 -1.142780 0.123981 -0.041987 -0.041987 0.137467 -0.038177 -0.038176 -0.023961 -0.004706 0.004706 -0.067606 0.025530 0.042077 9.658373 14.772647 -3.575553 -3.575552 7.101236 1.902202 7.101236 -0.008314 39 O 5.546006 3.809317 1.170182 -0.465239 34.559265 0.45050539E+03 0.10347440E+05 8.364926 6.541701 0.564102 2.237730 0.999553 26.266415 67.185756 0.748619 0.356215 -1.142779 0.123982 0.041986 -0.041985 0.137467 0.038180 -0.038179 0.023961 -0.004705 0.004705 -0.067610 0.025529 0.042081 9.658305 14.772529 3.575522 -3.575518 7.101194 -1.902186 7.101191 -0.008313 40 O 5.546006 6.149682 8.788817 -0.465248 34.559858 0.45051469E+03 0.10347704E+05 8.364997 6.541755 0.564217 2.237758 0.999553 26.266749 67.186710 0.748618 0.356214 -1.142780 0.123988 -0.041984 0.041985 0.137472 -0.038172 0.038173 0.023959 -0.004711 0.004713 -0.067600 0.025530 0.042070 9.658386 14.772645 -3.575555 3.575559 7.101255 -1.902211 7.101259 -0.008334 41 O 3.556500 5.837966 0.858466 -1.024523 48.122573 0.98613132E+03 0.27658185E+05 10.639322 9.856693 -0.267516 1.873420 0.998911 35.030794 100.287930 0.591096 0.369453 -1.127985 -0.000000 0.024467 0.024461 0.034597 0.000000 -0.000000 0.062967 0.091041 -0.091044 -0.093314 0.032620 0.060695 11.208569 8.275699 0.000000 0.000000 12.675030 1.702461 12.674976 0.013032 42 O 3.556500 4.121034 9.100534 -1.024522 48.122571 0.98613146E+03 0.27658191E+05 10.639324 9.856695 -0.267523 1.873419 0.998911 35.030781 100.287915 0.591096 0.369453 -1.127985 -0.000000 -0.024461 -0.024468 0.034599 -0.000000 -0.000000 0.062967 0.091040 -0.091035 -0.093313 0.032621 0.060692 11.208570 8.275702 -0.000000 -0.000000 12.674978 1.702462 12.675031 0.013042 43 O 3.556500 9.100534 5.837966 -1.024519 48.122467 0.98612833E+03 0.27658075E+05 10.639295 9.856668 -0.267496 1.873427 0.998911 35.030761 100.287733 0.591098 0.369452 -1.127986 0.000000 -0.024462 0.024469 0.034599 -0.000000 0.000000 -0.062968 0.091044 -0.091042 -0.093315 0.032620 0.060696 11.208540 8.275684 -0.000000 0.000000 12.674974 -1.702449 12.674963 0.013049 44 O 3.556500 0.858466 4.121034 -1.024518 48.122552 0.98613064E+03 0.27658159E+05 10.639310 9.856681 -0.267509 1.873423 0.998911 35.030798 100.287910 0.591097 0.369452 -1.127986 0.000000 0.024469 -0.024462 0.034600 0.000000 -0.000000 -0.062966 0.091044 -0.091044 -0.093314 0.032618 0.060696 11.208558 8.275695 0.000000 -0.000000 12.674983 -1.702450 12.674995 0.013053 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 8.000564 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= 19254 The rms potential error without charges in kcal/mol is= 2.06636 The rms potential error with partial charges in kcal/mol is= 0.65784 The RRMSE value at monopole order= 0.31836 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.65716 The RRMSE value at monopole order with cloud penetration is= 0.31803 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.39180 The RRMSE value at dipole order= 0.18961 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39153 The RRMSE value at dipole order with cloud penetration= 0.18948 ****************************************************** 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.