74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 4.558800 0.000000 0.000000 }, { 1.399113 11.819278 0.000000 }, { 1.429019 0.965098 15.706123 }] La 5.733050 9.818844 10.580744 1.957776 La 1.653882 2.965532 5.125379 1.957776 H 2.970134 1.807554 8.815847 0.149590 H 3.198957 1.832642 10.397453 0.147300 H 5.332437 2.477922 11.608396 0.149584 H 1.998086 3.498843 11.661796 0.149021 H 3.743448 4.156760 8.327386 0.134393 H 4.922421 5.231349 8.311680 0.138305 H 2.574458 5.907722 9.547752 0.137807 H 2.862918 6.021864 11.116794 0.150863 H 2.649683 10.955890 14.493610 0.133916 H 7.027246 12.333835 13.702022 0.149204 H 5.151078 10.651833 15.277346 0.132472 H 2.644753 10.035857 0.694211 0.144478 H 4.416798 10.976822 6.890276 0.149590 H 4.187975 10.951734 5.308670 0.147300 H 2.054495 10.306454 4.097727 0.149584 H 5.388846 9.285533 4.044327 0.149021 H 3.643484 8.627616 7.378737 0.134393 H 2.464511 7.553027 7.394443 0.138305 H 4.812474 6.876654 6.158371 0.137807 H 4.524014 6.762512 4.589329 0.150863 H 4.737249 1.828486 1.212513 0.133916 H 0.359686 0.450541 2.004101 0.149204 H 2.235854 2.132543 0.428777 0.132472 H 4.742179 2.748519 15.011912 0.144478 C 3.242743 12.204507 9.808474 0.680152 C 2.511265 1.749027 9.690678 -0.258739 C 5.738118 3.261123 11.159200 -0.233034 C 4.772770 4.412587 11.259720 0.444971 C 5.571148 3.342100 8.707003 0.489406 C 4.564882 4.446919 8.798570 -0.237605 C 3.290179 6.015409 10.223115 -0.257072 C 3.983159 7.345451 9.998361 0.645930 C 3.786921 11.040019 12.765937 0.666389 C 3.133012 11.660359 13.994156 -0.264410 C 2.975756 1.763607 14.755903 0.452953 C 3.329161 10.428223 0.097378 -0.234973 C 4.144189 0.579869 5.897649 0.680152 C 4.875667 11.035349 6.015445 -0.258739 C 1.648814 9.523253 4.546923 -0.233034 C 2.614162 8.371789 4.446403 0.444971 C 1.815784 9.442276 6.999120 0.489406 C 2.822050 8.337457 6.907553 -0.237605 C 4.096753 6.768967 5.483008 -0.257072 C 3.403773 5.438925 5.707762 0.645930 C 3.600011 1.744357 2.940186 0.666389 C 4.253920 1.124017 1.711967 -0.264410 C 4.411176 11.020769 0.950220 0.452953 C 4.057771 2.356153 15.608745 -0.234974 N 1.573053 2.859042 9.809102 -0.050749 N 4.195167 4.873280 10.139873 -0.086041 N 4.089866 12.296337 14.880609 -0.068408 N 5.813879 9.925334 5.897021 -0.050749 N 3.191765 7.911096 5.566250 -0.086041 N 3.297066 0.488039 0.825514 -0.068408 O 3.941244 11.198108 9.533617 -0.654843 O 6.616120 12.161358 10.189190 -0.588826 O 1.322026 2.925720 7.581974 -0.569433 O 4.513879 4.866263 12.372341 -0.481509 O 5.167799 7.380586 9.614189 -0.604812 O 3.318841 8.393547 10.230497 -0.681846 O 3.117099 10.186438 12.152456 -0.680723 O 4.942190 11.405490 12.462337 -0.592763 O 2.379258 2.508532 13.972324 -0.508725 O 3.445688 1.586268 6.172506 -0.654843 O 0.770812 0.623018 5.516933 -0.588826 O 6.064906 9.858656 8.124149 -0.569433 O 2.873053 7.918113 3.333782 -0.481509 O 2.219133 5.403790 6.091934 -0.604812 O 4.068091 4.390829 5.475626 -0.681846 O 4.269833 2.597938 3.553667 -0.680723 O 2.444742 1.378886 3.243786 -0.592763 O 5.007674 10.275844 1.733799 -0.508725 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 La 5.733050 9.818844 10.580744 1.957776 204.674822 0.58604626E+04 0.23930370E+06 24.714337 22.351984 1.488936 2.056364 0.999836 103.186665 283.649239 0.469199 0.319692 -1.254241 0.039323 0.018682 -0.016095 0.046415 -0.005424 0.012102 -0.160513 0.041551 0.227564 -0.165499 -0.017973 0.183471 26.972263 30.743555 0.028912 0.809929 26.961108 5.311276 23.212127 0.000050 2 La 1.653882 2.965532 5.125379 1.957776 204.674773 0.58604608E+04 0.23930361E+06 24.714334 22.351982 1.488934 2.056364 0.999836 103.186649 283.649190 0.469199 0.319692 -1.254241 -0.039322 -0.018681 0.016095 0.046414 -0.005425 0.012102 -0.160513 0.041549 0.227565 -0.165498 -0.017974 0.183472 26.972260 30.743549 0.028912 0.809929 26.961105 5.311275 23.212126 0.000054 3 H 2.970134 1.807554 8.815847 0.149590 0.889774 0.69469086E+01 0.67407882E+02 1.665234 1.647806 -1.410107 2.222032 0.991907 3.864993 11.619733 0.430661 1.465722 -0.669290 0.017590 -0.004283 -0.031228 0.036096 -0.003833 -0.012009 0.002627 -0.001856 -0.000534 -0.012588 -0.000624 0.013211 1.672594 1.653980 0.008135 -0.293256 1.479890 -0.016886 1.883911 0.000000 4 H 3.198957 1.832642 10.397453 0.147300 0.907363 0.69233257E+01 0.66888319E+02 1.669218 1.631215 -1.302060 2.274946 0.992367 3.753226 11.131757 0.439877 1.441249 -0.674461 0.022303 0.000903 0.024606 0.033222 -0.001583 0.008214 0.004839 0.002491 0.016116 -0.009865 -0.001671 0.011535 1.697059 1.958866 0.011138 0.366622 1.447539 0.011541 1.684771 -0.000000 5 H 5.332437 2.477922 11.608396 0.149584 0.908356 0.68346762E+01 0.65648119E+02 1.659711 1.612571 -1.128747 2.360139 0.994985 3.628360 10.639133 0.446942 1.426760 -0.677931 -0.010882 -0.026603 0.019669 0.034828 0.003725 -0.011392 -0.004878 -0.005924 -0.003129 -0.013181 -0.000245 0.013426 1.689069 1.548610 0.222547 -0.129367 1.869066 -0.334972 1.649530 -0.000000 6 H 1.998086 3.498843 11.661796 0.149021 0.973013 0.75021495E+01 0.73968240E+02 1.750678 1.699247 -1.420826 2.223959 0.991496 3.820032 11.454742 0.430416 1.443306 -0.674055 0.025396 0.006746 0.022476 0.034578 0.001127 0.002201 0.008000 0.009917 -0.008005 -0.011189 0.003113 0.008076 1.774702 2.106955 0.158794 0.327832 1.501165 -0.009616 1.715985 0.000000 7 H 3.743448 4.156760 8.327386 0.134393 0.895959 0.68932909E+01 0.66774783E+02 1.674383 1.642144 -1.489985 2.181538 0.990388 3.920636 11.786646 0.431015 1.466991 -0.668979 -0.026462 -0.008365 -0.016154 0.032112 0.001576 0.002272 0.005937 0.004277 -0.004484 -0.007406 0.000875 0.006532 1.696736 2.042853 0.229230 0.270316 1.530686 0.071110 1.516670 0.000000 8 H 4.922421 5.231349 8.311680 0.138305 0.903309 0.68553869E+01 0.66105274E+02 1.667610 1.625249 -1.294452 2.274583 0.992517 3.791206 11.253884 0.439605 1.444905 -0.673662 0.008361 0.027710 -0.016230 0.033184 0.000157 -0.005576 -0.005211 -0.005014 0.004771 -0.007862 -0.000552 0.008414 1.700976 1.536253 0.200683 -0.121903 1.996653 -0.321618 1.570021 0.000000 9 H 2.574458 5.907722 9.547752 0.137807 0.902423 0.68295940E+01 0.65772748E+02 1.664082 1.620135 -1.269833 2.283616 0.992363 3.793098 11.240172 0.441282 1.441248 -0.674313 -0.023518 -0.002656 -0.020774 0.031491 -0.000655 0.007905 0.003551 -0.001255 0.005761 -0.008844 -0.000054 0.008898 1.692959 1.977291 0.016030 0.356056 1.505058 -0.002189 1.596528 0.000000 10 H 2.862918 6.021864 11.116794 0.150863 1.272570 0.10947524E+02 0.11709096E+03 2.007654 1.986648 -1.382651 2.235033 0.992387 3.832589 11.468741 0.423586 1.351939 -0.694193 -0.015500 0.001826 0.031910 0.035523 -0.003379 -0.015264 0.006435 -0.008188 0.009012 -0.017232 -0.000691 0.017924 1.994426 1.962697 -0.001332 -0.327642 1.841064 -0.084111 2.179516 0.000000 11 H 2.649683 10.955890 14.493610 0.133916 1.204556 0.99621610E+01 0.10370630E+03 1.908703 1.873081 -1.264656 2.286663 0.993105 3.729571 10.885661 0.445516 1.320660 -0.700708 -0.012756 -0.025987 0.015479 0.032827 0.006523 0.002417 -0.007037 -0.016784 -0.008195 -0.011948 -0.002203 0.014152 1.912103 2.017344 0.288118 -0.287281 1.748637 -0.192124 1.970330 -0.000001 12 H 7.027246 12.333835 13.702022 0.149204 0.948253 0.74707679E+01 0.73708250E+02 1.726512 1.698634 -1.500587 2.176351 0.991256 3.928767 11.851091 0.428637 1.448324 -0.672314 -0.023242 0.022609 -0.009544 0.033800 -0.012125 0.006414 -0.000313 0.004222 0.005187 -0.014187 0.000460 0.013727 1.737379 1.950407 -0.283756 0.173058 1.623572 -0.103452 1.638158 -0.000001 13 H 5.151078 10.651833 15.277346 0.132472 1.216210 0.99101733E+01 0.10195203E+03 1.859345 1.821333 -0.986751 2.414831 0.997148 3.472486 9.735178 0.474310 1.255246 -0.717169 0.007016 -0.027564 -0.015230 0.032264 -0.006868 0.002027 0.005692 -0.014781 -0.004909 -0.011115 -0.001345 0.012460 1.851344 1.821459 -0.228052 -0.224080 1.785596 0.336761 1.946977 -0.000001 14 H 2.644753 10.035857 0.694211 0.144478 1.145051 0.90210369E+01 0.92066523E+02 1.874406 1.803081 -1.281915 2.277796 0.994291 3.743181 10.995505 0.444074 1.351467 -0.693211 -0.021465 -0.017243 0.020506 0.034330 0.002156 0.000980 -0.003006 -0.006650 0.005269 -0.005351 0.000118 0.005233 1.900702 2.134098 0.192358 -0.455296 1.510077 -0.239998 2.057930 -0.000000 15 H 4.416798 10.976822 6.890276 0.149590 0.889774 0.69469032E+01 0.67407821E+02 1.665233 1.647806 -1.410107 2.222033 0.991907 3.864992 11.619732 0.430661 1.465723 -0.669290 -0.017590 0.004283 0.031228 0.036096 -0.003833 -0.012009 0.002627 -0.001856 -0.000534 -0.012588 -0.000624 0.013211 1.672594 1.653980 0.008135 -0.293256 1.479890 -0.016886 1.883911 0.000000 16 H 4.187975 10.951734 5.308670 0.147300 0.907363 0.69233257E+01 0.66888319E+02 1.669218 1.631215 -1.302060 2.274946 0.992367 3.753226 11.131757 0.439877 1.441249 -0.674461 -0.022303 -0.000903 -0.024606 0.033222 -0.001583 0.008214 0.004839 0.002491 0.016116 -0.009865 -0.001671 0.011535 1.697059 1.958866 0.011138 0.366622 1.447539 0.011541 1.684771 -0.000000 17 H 2.054495 10.306454 4.097727 0.149584 0.908356 0.68346770E+01 0.65648127E+02 1.659711 1.612571 -1.128747 2.360139 0.994985 3.628360 10.639132 0.446942 1.426760 -0.677931 0.010882 0.026603 -0.019669 0.034828 0.003725 -0.011392 -0.004878 -0.005924 -0.003129 -0.013181 -0.000245 0.013426 1.689069 1.548610 0.222547 -0.129367 1.869066 -0.334972 1.649530 -0.000000 18 H 5.388846 9.285533 4.044327 0.149021 0.973012 0.75021389E+01 0.73968111E+02 1.750677 1.699246 -1.420825 2.223959 0.991496 3.820029 11.454732 0.430416 1.443307 -0.674055 -0.025396 -0.006746 -0.022476 0.034578 0.001127 0.002201 0.008000 0.009917 -0.008005 -0.011189 0.003113 0.008076 1.774701 2.106954 0.158794 0.327831 1.501165 -0.009616 1.715984 0.000000 19 H 3.643484 8.627616 7.378737 0.134393 0.895959 0.68932909E+01 0.66774783E+02 1.674383 1.642144 -1.489985 2.181538 0.990388 3.920636 11.786646 0.431015 1.466991 -0.668979 0.026462 0.008365 0.016154 0.032112 0.001576 0.002272 0.005937 0.004277 -0.004484 -0.007406 0.000875 0.006532 1.696736 2.042853 0.229230 0.270316 1.530686 0.071110 1.516670 0.000000 20 H 2.464511 7.553027 7.394443 0.138305 0.903310 0.68553906E+01 0.66105319E+02 1.667611 1.625250 -1.294452 2.274583 0.992517 3.791207 11.253888 0.439605 1.444905 -0.673662 -0.008361 -0.027710 0.016230 0.033184 0.000157 -0.005576 -0.005211 -0.005014 0.004770 -0.007862 -0.000552 0.008414 1.700976 1.536254 0.200683 -0.121903 1.996654 -0.321618 1.570021 0.000000 21 H 4.812474 6.876654 6.158371 0.137807 0.902423 0.68295931E+01 0.65772739E+02 1.664083 1.620135 -1.269833 2.283616 0.992363 3.793098 11.240173 0.441282 1.441248 -0.674312 0.023518 0.002656 0.020774 0.031491 -0.000655 0.007905 0.003551 -0.001255 0.005761 -0.008844 -0.000054 0.008898 1.692959 1.977291 0.016030 0.356056 1.505058 -0.002189 1.596528 0.000000 22 H 4.524014 6.762512 4.589329 0.150863 1.272571 0.10947543E+02 0.11709120E+03 2.007655 1.986649 -1.382653 2.235032 0.992386 3.832591 11.468747 0.423586 1.351938 -0.694194 0.015500 -0.001826 -0.031910 0.035522 -0.003379 -0.015264 0.006435 -0.008188 0.009013 -0.017232 -0.000691 0.017924 1.994427 1.962698 -0.001332 -0.327643 1.841065 -0.084111 2.179517 0.000000 23 H 4.737249 1.828486 1.212513 0.133916 1.204556 0.99621583E+01 0.10370626E+03 1.908702 1.873081 -1.264656 2.286663 0.993105 3.729570 10.885657 0.445516 1.320660 -0.700708 0.012756 0.025987 -0.015479 0.032827 0.006523 0.002417 -0.007037 -0.016784 -0.008195 -0.011948 -0.002203 0.014152 1.912103 2.017343 0.288118 -0.287280 1.748636 -0.192124 1.970329 -0.000001 24 H 0.359686 0.450541 2.004101 0.149204 0.948252 0.74707634E+01 0.73708198E+02 1.726512 1.698634 -1.500587 2.176352 0.991256 3.928766 11.851089 0.428637 1.448324 -0.672314 0.023242 -0.022609 0.009544 0.033800 -0.012125 0.006414 -0.000313 0.004222 0.005187 -0.014187 0.000460 0.013727 1.737379 1.950407 -0.283755 0.173058 1.623571 -0.103452 1.638158 -0.000001 25 H 2.235854 2.132543 0.428777 0.132472 1.216211 0.99101793E+01 0.10195211E+03 1.859345 1.821334 -0.986752 2.414831 0.997148 3.472487 9.735181 0.474310 1.255246 -0.717169 -0.007016 0.027564 0.015231 0.032264 -0.006868 0.002027 0.005692 -0.014781 -0.004909 -0.011115 -0.001345 0.012460 1.851344 1.821459 -0.228052 -0.224080 1.785596 0.336761 1.946977 -0.000001 26 H 4.742179 2.748519 15.011912 0.144478 1.145051 0.90210438E+01 0.92066612E+02 1.874407 1.803082 -1.281915 2.277796 0.994291 3.743183 10.995513 0.444074 1.351467 -0.693211 0.021465 0.017243 -0.020506 0.034330 0.002156 0.000980 -0.003006 -0.006650 0.005269 -0.005351 0.000118 0.005233 1.900703 2.134099 0.192358 -0.455296 1.510077 -0.239998 2.057931 -0.000000 27 C 3.242743 12.204507 9.808474 0.680152 18.990625 0.22475784E+03 0.45609486E+04 6.692494 5.430950 0.007917 2.081766 0.999690 21.473434 60.782165 0.613335 0.492117 -1.002697 -0.017297 -0.031089 -0.016976 0.039420 -0.004572 0.039077 0.003806 0.022015 0.305112 -0.063956 -0.047857 0.111813 7.463983 8.673452 -0.439374 -1.337957 9.438381 0.222671 4.280115 0.000000 28 C 2.511265 1.749027 9.690678 -0.258739 29.261591 0.47064138E+03 0.11335553E+05 8.321333 7.232730 -0.346818 1.887765 0.995294 30.165834 89.032296 0.610110 0.416817 -1.059331 -0.063363 0.058020 0.007738 0.086261 -0.072615 -0.010777 0.024505 0.024368 -0.003729 -0.074983 -0.006353 0.081336 9.158846 9.401566 -0.988769 -0.054526 11.808963 -0.477213 6.266009 -0.000001 29 C 5.738118 3.261123 11.159200 -0.233034 28.237435 0.45860273E+03 0.10995174E+05 8.166056 7.187664 -0.365117 1.881121 0.995906 30.119499 89.245291 0.604743 0.422445 -1.053779 0.013118 -0.017488 -0.058885 0.062812 -0.029901 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-0.508725 30.215326 0.45372214E+03 0.10425075E+05 7.601260 6.543761 0.909913 2.365244 0.997006 26.300904 66.974963 0.753218 0.353913 -1.146258 0.021088 -0.024697 0.015921 0.036168 -0.067470 -0.015637 -0.041880 0.063015 0.104973 -0.105610 0.042976 0.062633 8.295193 7.131082 -1.613026 2.674424 6.888498 -3.548470 10.865999 -0.000002 66 O 3.445688 1.586268 6.172506 -0.654843 44.452793 0.74155462E+03 0.19318497E+05 9.997704 8.537199 -0.017321 2.022006 0.993977 29.719229 81.316447 0.637906 0.368569 -1.131551 0.030145 -0.042220 0.047151 0.070103 -0.045327 0.015644 0.022636 -0.032819 0.131286 -0.075703 0.023053 0.052650 11.184372 11.902998 -4.975769 -1.246003 14.009008 1.806105 7.641110 -0.000006 67 O 0.770812 0.623018 5.516933 -0.588826 37.304491 0.62003098E+03 0.15396842E+05 8.802545 7.729461 0.228774 2.135962 0.992965 27.677472 73.173739 0.682608 0.361340 -1.140786 -0.003488 -0.035340 0.009560 0.036776 -0.002441 0.003859 -0.004080 0.130239 0.196847 -0.098071 0.031900 0.066171 9.600473 14.782122 0.638718 -2.039972 7.704782 -0.304264 6.314516 -0.000006 68 O 6.064906 9.858656 8.124149 -0.569433 39.075863 0.64913661E+03 0.16368105E+05 9.165708 8.016915 -0.033135 2.043399 0.992961 28.175273 76.006768 0.654236 0.371287 -1.128737 0.018843 0.011960 -0.078674 0.081778 0.038098 -0.030379 0.026857 -0.002489 0.005898 -0.063991 0.026616 0.037375 9.596385 7.197859 -0.965126 -1.460421 7.568815 2.473868 14.022480 -0.000003 69 O 2.873053 7.918113 3.333782 -0.481509 23.700622 0.37076314E+03 0.81144641E+04 6.334830 5.844524 0.973901 2.378863 0.999248 25.878863 64.703661 0.810046 0.345488 -1.151068 -0.005679 0.028076 0.028152 0.040163 0.054938 -0.039872 0.032116 0.012789 0.093504 -0.091735 0.035997 0.055738 6.353351 4.737928 -0.437511 -0.800339 5.212359 0.611279 9.109767 -0.000003 70 O 2.219133 5.403790 6.091934 -0.604812 36.638586 0.60553310E+03 0.14935040E+05 8.637803 7.587280 0.565956 2.231287 0.995445 27.966354 73.476025 0.696582 0.356505 -1.145639 0.008865 0.035782 0.022531 0.043204 -0.006356 0.000896 -0.009152 0.162228 0.126167 -0.102963 0.042540 0.060422 9.294674 13.723400 0.399857 -1.749882 8.513320 -0.258318 5.647303 -0.000004 71 O 4.068091 4.390829 5.475626 -0.681846 48.999874 0.74116011E+03 0.19310173E+05 10.658841 8.496509 0.039295 2.022801 0.995799 30.375695 83.180455 0.643623 0.365258 -1.133841 -0.004207 0.047258 0.018599 0.050960 -0.043273 0.021829 0.016870 -0.057067 0.184809 -0.087607 0.020611 0.066996 12.503998 11.339307 -5.053435 -0.779422 19.069566 2.569428 7.103121 -0.000004 72 O 4.269833 2.597938 3.553667 -0.680723 38.783881 0.59346145E+03 0.14623172E+05 9.010351 7.490084 0.228120 2.083283 0.997841 29.543365 78.619742 0.701205 0.354497 -1.142600 -0.024716 -0.014579 -0.041533 0.050482 -0.002554 0.056655 -0.010260 -0.123822 -0.044537 -0.094780 0.023257 0.071523 10.106801 9.210723 3.090412 2.980040 10.075996 4.891513 11.033684 -0.000005 73 O 2.444742 1.378886 3.243786 -0.592763 35.884154 0.59297860E+03 0.14560468E+05 8.556117 7.538577 0.340731 2.167531 0.993456 27.715156 72.841670 0.694063 0.359394 -1.142428 0.008439 -0.053571 -0.022957 0.058891 0.005868 0.000996 -0.074400 0.062175 -0.122999 -0.101863 0.046939 0.054924 9.159384 13.166372 1.435312 -2.058604 5.597933 0.544604 8.713847 -0.000005 74 O 5.007674 10.275844 1.733799 -0.508725 30.215302 0.45372169E+03 0.10425062E+05 7.601255 6.543757 0.909915 2.365244 0.997006 26.300899 66.974934 0.753218 0.353913 -1.146258 -0.021088 0.024697 -0.015921 0.036168 -0.067470 -0.015637 -0.041880 0.063015 0.104973 -0.105610 0.042976 0.062633 8.295187 7.131077 -1.613025 2.674421 6.888493 -3.548467 10.865991 -0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000006 The total net atomic charge of the unit cell is -0.000003 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= 16844 The rms potential error without charges in kcal/mol is= 8.30286 The rms potential error with partial charges in kcal/mol is= 0.41455 The RRMSE value at monopole order= 0.04993 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.42945 The RRMSE value at monopole order with cloud penetration is= 0.05172 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42575 The RRMSE value at dipole order= 0.05128 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.39934 The RRMSE value at dipole order with cloud penetration= 0.04810 ****************************************************** 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.