74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.157500 0.000000 0.000000 }, { 1.823635 11.111952 0.000000 }, { 4.680415 1.882927 10.249687 }] Co 13.460768 7.688588 5.131813 0.898799 Co 12.969272 5.303754 2.970052 1.114550 Co 5.888386 8.986252 10.160822 1.053127 Co 4.200782 5.306291 5.117874 0.898542 Co 4.692278 7.691125 7.279635 1.114635 Co 11.773164 4.008627 0.088865 1.053237 H 2.648544 5.437457 0.800501 0.436497 H 4.937692 7.840779 4.725106 0.413464 H 2.766620 10.978658 1.427781 0.151949 H 12.088890 1.703107 5.036696 0.129933 H 13.567653 10.738492 6.042190 0.101708 H 10.158049 8.130582 8.824981 0.150727 H 8.328097 8.113152 5.197616 0.131256 H 10.422139 8.060329 4.202372 0.098391 H 15.013006 7.557422 9.449186 0.436448 H 12.723858 5.154100 5.524581 0.413455 H 14.894930 2.016221 8.821906 0.151951 H 5.572660 11.291772 5.212991 0.129940 H 4.093897 2.256387 4.207497 0.101714 H 7.503501 4.864297 1.424706 0.150730 H 9.333453 4.881727 5.052071 0.131264 H 7.239411 4.934550 6.047315 0.098393 C 13.489087 8.437945 2.310484 0.566725 C 13.672663 9.749458 3.036777 0.095113 C 13.867602 10.950518 2.376082 -0.137666 C 12.153707 1.002389 3.128922 0.023368 C 12.033746 0.919491 4.502585 -0.149316 C 13.654400 10.786735 5.096862 0.101230 C 12.409976 2.334425 2.475299 0.602731 C 12.726363 7.972806 7.946172 0.560106 C 11.398635 8.036815 7.217317 0.103173 C 10.191078 8.098512 7.876167 -0.147321 C 9.013817 8.112499 7.123020 0.037842 C 9.110283 8.095940 5.735417 -0.160493 C 10.361484 8.054839 5.150570 0.102951 C 7.663948 8.121205 7.786175 0.597554 C 4.172463 4.556934 7.939203 0.566726 C 3.988887 3.245421 7.212910 0.095108 C 3.793948 2.044361 7.873605 -0.137655 C 5.507843 11.992490 7.120765 0.023371 C 5.627804 12.075388 5.747102 -0.149301 C 4.007150 2.208144 5.152825 0.101212 C 5.251574 10.660454 7.774388 0.602735 C 4.935187 5.022073 2.303515 0.560099 C 6.262915 4.958064 3.032370 0.103172 C 7.470472 4.896367 2.373520 -0.147314 C 8.647733 4.882380 3.126667 0.037822 C 8.551267 4.898939 4.514270 -0.160471 C 7.300066 4.940040 5.099117 0.102942 C 9.997602 4.873674 2.463512 0.597612 N 13.577170 9.662410 4.385431 -0.274147 N 11.490564 8.007114 5.868868 -0.285737 N 4.084380 3.332469 5.864256 -0.274141 N 6.170986 4.987765 4.380819 -0.285723 O 13.249072 7.446761 3.059942 -0.574240 O 2.394087 8.424630 1.065147 -0.506639 O 12.653020 3.289704 3.249458 -0.582186 O 1.208219 2.378476 1.214998 -0.567712 O 13.738173 7.909908 7.165249 -0.598970 O 12.772121 7.994904 9.174597 -0.497916 O 7.544576 8.752627 8.855217 -0.536100 O 6.772336 7.444947 7.189848 -0.602955 O 1.848106 5.400234 0.960806 -0.973339 O 4.368354 7.361643 5.244150 -0.876587 O 4.412478 5.548118 7.189745 -0.574181 O 15.267463 4.570249 9.184540 -0.506674 O 5.008530 9.705175 7.000229 -0.582157 O 16.453331 10.616403 9.034689 -0.567697 O 3.923377 5.084971 3.084438 -0.598919 O 4.889429 4.999975 1.075090 -0.497856 O 10.116974 4.242252 1.394470 -0.536045 O 10.889214 5.549932 3.059839 -0.602912 O 15.813444 7.594645 9.288881 -0.973369 O 13.293196 5.633236 5.005537 -0.876558 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 13.460768 7.688588 5.131813 0.898799 87.222548 0.17255499E+04 0.53549509E+05 16.228718 13.710269 0.720544 2.093257 0.994061 46.862568 124.362013 0.483150 0.408503 -1.143413 0.091547 -0.119898 0.003037 0.150883 0.071324 0.086860 0.065537 -0.003480 0.109188 -0.094638 -0.058541 0.153179 19.265600 18.553255 -2.200979 -0.311566 19.639790 -0.445372 19.603755 2.809126 2 Co 12.969272 5.303754 2.970052 1.114550 86.060161 0.15418715E+04 0.46463986E+05 16.204311 13.029452 0.522260 2.079064 0.995720 42.557567 110.839660 0.492269 0.412891 -1.141782 0.019506 0.025165 0.024076 0.039918 -0.062534 0.010075 0.005699 -0.099375 0.283469 -0.127716 0.032617 0.095099 20.243282 22.290630 3.140138 4.644051 20.447723 1.543858 17.991494 2.807688 3 Co 5.888386 8.986252 10.160822 1.053127 91.760674 0.18766341E+04 0.58982827E+05 15.539367 13.214910 0.614065 2.099264 0.996084 43.055462 111.919528 0.558445 0.348964 -1.199229 -0.003350 -0.007676 0.009202 0.012442 0.058335 0.031701 -0.019826 -0.086868 -0.018769 -0.086819 0.010794 0.076024 18.248157 12.883269 1.106561 3.880267 18.032744 -1.385041 23.828457 -2.767985 4 Co 4.200782 5.306291 5.117874 0.898542 87.232171 0.17257875E+04 0.53558978E+05 16.230078 13.711346 0.721210 2.093395 0.994071 46.867381 124.379136 0.483122 0.408511 -1.143402 -0.091554 0.119902 -0.003052 0.150890 0.071319 0.086834 0.065472 -0.003645 0.109357 -0.094695 -0.058424 0.153119 19.267268 18.554805 -2.201151 -0.311395 19.641334 -0.445446 19.605663 2.808982 5 Co 4.692278 7.691125 7.279635 1.114635 86.054845 0.15417678E+04 0.46459963E+05 16.203570 13.028967 0.521983 2.079025 0.995718 42.554792 110.830464 0.492282 0.412888 -1.141787 -0.019595 -0.025110 -0.023971 0.039863 -0.062471 0.006321 0.009513 -0.100915 0.281808 -0.127705 0.032779 0.094926 20.242247 22.289606 3.140012 4.643721 20.446691 1.543941 17.990445 2.807520 6 Co 11.773164 4.008627 0.088865 1.053237 91.745100 0.18762499E+04 0.58967559E+05 15.537582 13.213531 0.613888 2.099270 0.996077 43.051527 111.905201 0.558477 0.348962 -1.199234 0.003400 0.007664 -0.009305 0.012525 0.058305 0.031592 -0.019835 -0.086726 -0.018226 -0.086737 0.010864 0.075873 18.245904 12.881950 1.106609 3.879794 18.030638 -1.384426 23.825124 -2.768347 7 H 2.648544 5.437457 0.800501 0.436497 0.379487 0.23292325E+01 0.17734680E+02 1.067697 1.058715 -1.626091 2.286218 0.997833 2.515968 7.407305 0.445778 1.804581 -0.616165 0.020287 0.002314 -0.006121 0.021316 0.004507 -0.001396 0.002836 -0.005024 0.004188 -0.006744 0.001380 0.005364 1.081774 1.228303 0.005718 0.012297 0.972168 -0.034502 1.044853 -0.000190 8 H 4.937692 7.840779 4.725106 0.413464 0.564196 0.37995377E+01 0.31809813E+02 1.280403 1.269584 -1.215721 2.488782 0.999773 2.313309 6.529745 0.459888 1.590830 -0.653574 0.020911 0.017481 -0.018682 0.033044 0.007499 -0.008054 -0.006128 0.002780 0.003087 -0.008216 -0.006416 0.014632 1.290078 1.326217 0.076994 -0.077320 1.297236 -0.063269 1.246780 0.000834 9 H 2.766620 10.978658 1.427781 0.151949 1.121307 0.82717395E+01 0.81218545E+02 1.734162 1.646688 -1.168810 2.348721 0.996777 3.285515 8.955789 0.507447 1.229298 -0.721979 0.001497 0.003133 -0.042627 0.042768 -0.000561 -0.002129 0.000095 0.004788 0.047572 -0.010388 -0.005680 0.016068 1.750027 1.314957 0.037223 0.007332 1.653772 -0.048112 2.281354 0.000230 10 H 12.088890 1.703107 5.036696 0.129933 1.172402 0.88097108E+01 0.87750484E+02 1.778508 1.692943 -1.080929 2.372380 0.997548 3.366025 9.198869 0.504039 1.219984 -0.724373 0.001253 0.034557 0.022704 0.041367 -0.000685 -0.002365 0.011196 -0.021809 0.034563 -0.016866 -0.003252 0.020117 1.814639 1.468650 0.103000 0.083256 2.290517 0.321377 1.684751 0.000373 11 H 13.567653 10.738492 6.042190 0.101708 1.293042 0.98434302E+01 0.10067634E+03 1.901908 1.793150 -0.839504 2.481717 0.998763 3.431268 9.462623 0.488885 1.224949 -0.724560 -0.003361 -0.000780 0.051841 0.051955 0.001893 -0.004703 0.004812 -0.021854 0.055188 -0.020963 0.000864 0.020099 1.929972 1.554652 0.077323 -0.047626 1.660958 -0.187727 2.574305 0.000159 12 H 10.158049 8.130582 8.824981 0.150727 1.212760 0.90619074E+01 0.92171984E+02 1.908073 1.783208 -1.422213 2.228638 0.992879 3.619050 10.457895 0.457627 1.315877 -0.701003 -0.004690 0.002490 0.039779 0.040132 0.002873 -0.004237 0.004641 -0.002685 0.027703 -0.009759 -0.001606 0.011365 1.952984 1.781995 -0.028009 -0.140477 1.406868 0.002512 2.670090 0.000347 13 H 8.328097 8.113152 5.197616 0.131256 1.142183 0.84945111E+01 0.83717500E+02 1.740938 1.657839 -0.953908 2.434240 0.998558 3.285355 8.887048 0.512213 1.213326 -0.726458 -0.033535 -0.000116 -0.022373 0.040313 -0.003997 0.008077 -0.000264 0.025850 0.033908 -0.019212 0.001401 0.017811 1.769048 2.231168 -0.006907 0.333360 1.412401 0.037013 1.663575 0.000315 14 H 10.422139 8.060329 4.202372 0.098391 1.333641 0.10052793E+02 0.10327630E+03 1.929961 1.802203 -0.966530 2.416469 0.997615 3.485805 9.608962 0.492085 1.211580 -0.727140 0.000868 -0.001975 -0.051191 0.051236 -0.001200 0.003978 -0.004790 0.026983 0.051432 -0.022659 0.003740 0.018919 1.973930 1.683393 0.026878 -0.204721 1.540730 0.074741 2.697668 0.000192 15 H 15.013006 7.557422 9.449186 0.436448 0.379497 0.23293082E+01 0.17735382E+02 1.067717 1.058734 -1.625327 2.286543 0.997845 2.516029 7.407486 0.445774 1.804587 -0.616165 -0.020288 -0.002319 0.006126 0.021320 0.004510 -0.001400 0.002826 -0.005021 0.004209 -0.006747 0.001392 0.005355 1.081795 1.228343 0.005720 0.012294 0.972178 -0.034502 1.044864 -0.000188 16 H 12.723858 5.154100 5.524581 0.413455 0.564193 0.37994873E+01 0.31809162E+02 1.280375 1.269557 -1.215592 2.488827 0.999773 2.313310 6.529642 0.459905 1.590782 -0.653581 -0.020912 -0.017479 0.018680 0.033042 0.007500 -0.008052 -0.006135 0.002788 0.003085 -0.008215 -0.006421 0.014636 1.290049 1.326186 0.076990 -0.077316 1.297207 -0.063265 1.246753 0.000831 17 H 14.894930 2.016221 8.821906 0.151951 1.121337 0.82720404E+01 0.81222477E+02 1.734216 1.646736 -1.168826 2.348717 0.996777 3.285564 8.956063 0.507430 1.229325 -0.721973 -0.001494 -0.003133 0.042628 0.042769 -0.000562 -0.002126 0.000094 0.004788 0.047571 -0.010389 -0.005679 0.016067 1.750083 1.314989 0.037225 0.007332 1.653824 -0.048117 2.281436 0.000230 18 H 5.572660 11.291772 5.212991 0.129940 1.172365 0.88093577E+01 0.87746128E+02 1.778476 1.692914 -1.080903 2.372399 0.997548 3.365957 9.198653 0.504041 1.219991 -0.724372 -0.001252 -0.034558 -0.022704 0.041368 -0.000686 -0.002362 0.011195 -0.021808 0.034562 -0.016865 -0.003252 0.020117 1.814606 1.468626 0.102997 0.083254 2.290470 0.321373 1.684723 0.000373 19 H 4.093897 2.256387 4.207497 0.101714 1.292972 0.98427637E+01 0.10066778E+03 1.901841 1.793091 -0.839444 2.481751 0.998763 3.431155 9.462217 0.488893 1.224951 -0.724560 0.003361 0.000779 -0.051843 0.051958 0.001895 -0.004701 0.004810 -0.021851 0.055194 -0.020962 0.000863 0.020099 1.929902 1.554603 0.077318 -0.047624 1.660901 -0.187715 2.574201 0.000160 20 H 7.503501 4.864297 1.424706 0.150730 1.212732 0.90616230E+01 0.92168225E+02 1.908032 1.783171 -1.422196 2.228649 0.992880 3.618983 10.457599 0.457635 1.315865 -0.701006 0.004689 -0.002490 -0.039781 0.040133 0.002874 -0.004237 0.004642 -0.002689 0.027708 -0.009762 -0.001605 0.011367 1.952942 1.781954 -0.028008 -0.140472 1.406843 0.002511 2.670028 0.000347 21 H 9.333453 4.881727 5.052071 0.131264 1.142136 0.84940653E+01 0.83712040E+02 1.740897 1.657801 -0.953848 2.434278 0.998559 3.285265 8.886759 0.512216 1.213334 -0.726457 0.033537 0.000116 0.022374 0.040315 -0.003997 0.008076 -0.000263 0.025853 0.033907 -0.019213 0.001402 0.017811 1.769006 2.231110 -0.006907 0.333352 1.412372 0.037012 1.663536 0.000316 22 H 7.239411 4.934550 6.047315 0.098393 1.333576 0.10052169E+02 0.10326800E+03 1.929875 1.802129 -0.966534 2.416468 0.997615 3.485712 9.608527 0.492104 1.211555 -0.727146 -0.000865 0.001974 0.051192 0.051237 -0.001198 0.003980 -0.004788 0.026979 0.051434 -0.022657 0.003738 0.018919 1.973839 1.683320 0.026877 -0.204703 1.540671 0.074735 2.697524 0.000193 23 C 13.489087 8.437945 2.310484 0.566725 25.790298 0.25272507E+03 0.52367341E+04 7.972407 5.604083 0.113133 2.093967 0.999527 22.347339 62.183648 0.634310 0.466007 -1.025062 -0.000643 -0.077708 -0.029707 0.083196 -0.042193 -0.012815 -0.016463 0.152925 -0.185472 -0.078651 -0.039979 0.118630 9.840670 4.395299 1.337686 0.361826 12.540629 1.547248 12.586080 -0.002364 24 C 13.672663 9.749458 3.036777 0.095113 36.124061 0.39215805E+03 0.89302056E+04 9.524879 6.612967 0.080177 2.040347 0.999337 26.011713 72.140445 0.643195 0.418180 -1.069603 -0.003956 0.043432 0.062228 0.075988 -0.013261 0.001181 0.001600 0.080256 -0.007780 -0.041047 -0.002530 0.043577 12.205493 5.033458 2.330123 0.206251 20.292730 0.945020 11.290290 -0.003622 25 C 13.867602 10.950518 2.376082 -0.137666 35.610517 0.42181790E+03 0.98341737E+04 9.382763 6.844251 0.028360 1.985965 0.999480 29.012742 82.833612 0.630863 0.416445 -1.065068 -0.006286 0.017235 0.007545 0.019837 -0.012790 0.003694 -0.004621 0.101839 -0.002137 -0.052476 -0.000715 0.053191 11.462238 4.888017 1.993045 0.030624 19.708268 -0.580929 9.790429 0.002585 26 C 12.153707 1.002389 3.128922 0.023368 36.901649 0.41186010E+03 0.94647881E+04 9.616791 6.719242 0.100415 2.046787 0.999280 26.268274 72.439461 0.648370 0.411076 -1.077566 -0.015844 -0.037943 0.013176 0.043177 -0.009828 0.013024 0.014170 0.052387 -0.002335 -0.035573 0.003486 0.032087 12.441751 5.096936 2.157545 -0.107027 21.330702 -2.845120 10.897613 -0.005938 27 C 12.033746 0.919491 4.502585 -0.149316 32.522507 0.43885831E+03 0.10336869E+05 8.852042 6.991255 0.081949 1.996999 0.999692 29.434119 84.565125 0.622622 0.417655 -1.063923 -0.001022 -0.002019 -0.014779 0.014951 -0.015517 0.002975 0.020820 0.005550 -0.031502 -0.029634 0.004101 0.025534 10.127286 5.046372 1.570209 0.007265 15.133793 -2.379646 10.201693 0.001967 28 C 13.654400 10.786735 5.096862 0.101230 26.888020 0.32732047E+03 0.71876589E+04 7.861395 6.079290 0.151991 2.067326 0.999608 25.904940 72.615525 0.658761 0.423413 -1.056906 0.004799 -0.037622 -0.038770 0.054236 -0.009482 0.004344 0.011695 0.072422 0.041325 -0.046764 0.015702 0.031061 9.019651 4.591718 1.577428 -0.069413 13.337821 -0.905492 9.129412 -0.005051 29 C 12.409976 2.334425 2.475299 0.602731 24.333832 0.24959094E+03 0.51642893E+04 7.788818 5.626321 -0.038588 2.050819 0.999392 22.115890 61.830955 0.622405 0.475611 -1.018148 0.012116 0.058219 -0.028404 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-0.095660 1.948123 0.999120 29.681465 86.555479 0.608081 0.425470 -1.055007 -0.013116 0.001301 -0.009404 0.016191 0.007085 -0.009067 0.000575 -0.112095 -0.028246 -0.053652 -0.007549 0.061201 11.837208 19.869467 -0.647167 -1.869448 4.756885 0.274235 10.885273 0.003984 33 C 9.013817 8.112499 7.123020 0.037842 37.078792 0.41597520E+03 0.95878013E+04 9.662310 6.767042 0.055994 2.031935 0.999093 26.272534 72.674158 0.643714 0.412821 -1.075903 0.037260 -0.004473 -0.012971 0.039706 0.007372 0.013282 0.011320 -0.066289 -0.030551 -0.035147 -0.007100 0.042247 12.361578 20.770930 -0.534754 -3.595152 4.841318 0.568006 11.472486 -0.007018 34 C 9.110283 8.095940 5.735417 -0.160493 32.894829 0.43874126E+03 0.10326647E+05 8.884498 6.973053 0.143148 2.015725 0.999775 29.473092 84.465315 0.626162 0.415594 -1.065939 0.000666 -0.008589 0.014114 0.016536 -0.006954 0.023384 0.000547 -0.001032 -0.012561 -0.025768 0.002353 0.023415 10.139529 14.940028 -0.339705 -2.658296 4.753044 0.627533 10.725515 0.002634 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11.453809 7.313772 2.917960 1.682252 19.014311 2.216370 8.033345 0.032823 68 O 16.453331 10.616403 9.034689 -0.567697 33.900212 0.48724653E+03 0.11432316E+05 8.256674 6.763812 0.456052 2.181665 0.999220 27.760974 72.169848 0.741404 0.352100 -1.144152 -0.003674 0.015096 -0.037024 0.040152 -0.016569 0.016709 0.001037 0.097036 0.065097 -0.062292 0.012393 0.049899 9.393135 5.220618 -0.637361 1.509406 8.871090 -3.467563 14.087695 -0.035984 69 O 3.923377 5.084971 3.084438 -0.598919 47.977477 0.68823961E+03 0.17636995E+05 10.575949 8.171843 0.022035 2.030082 0.997991 29.384674 80.317561 0.656885 0.363858 -1.132701 0.036800 -0.001277 -0.043791 0.057214 0.002052 -0.052129 0.006995 -0.068184 0.025876 -0.072376 0.028445 0.043931 12.818263 20.041334 -0.930089 -2.525513 6.477688 0.285862 11.935768 0.062547 70 O 4.889429 4.999975 1.075090 -0.497856 27.231847 0.37848199E+03 0.83124467E+04 7.018367 5.902178 1.181707 2.453794 0.999334 25.767996 64.192317 0.808001 0.345152 -1.153249 -0.016351 0.011032 0.023782 0.030897 0.003318 -0.002549 -0.015475 -0.115953 0.109082 -0.076292 0.022510 0.053782 7.646260 6.242644 -0.174869 0.633461 4.171577 -0.282890 12.524557 0.004210 71 O 10.116974 4.242252 1.394470 -0.536045 34.978699 0.51482104E+03 0.12253699E+05 8.522354 7.048314 0.506563 2.218805 0.997194 27.336231 71.710762 0.711131 0.361864 -1.135704 -0.004852 0.017886 0.016484 0.024802 -0.033422 0.011008 -0.006017 -0.110565 0.090002 -0.080336 0.027318 0.053018 9.755607 8.498153 -1.468049 -3.508119 6.900866 3.293843 13.867803 -0.032722 72 O 10.889214 5.549932 3.059839 -0.602912 41.042626 0.61698914E+03 0.15337532E+05 9.441424 7.679150 0.407807 2.156614 0.997991 28.817872 76.800915 0.687461 0.358410 -1.140498 -0.028871 -0.011324 -0.024931 0.039790 0.031623 0.051106 -0.014653 -0.053359 -0.042259 -0.077916 0.027381 0.050535 11.042010 17.246019 3.453740 2.057746 8.027711 2.167015 7.852300 0.028577 73 O 15.813444 7.594645 9.288881 -0.973369 52.022232 0.10452441E+04 0.29910855E+05 11.329460 10.106102 -0.506037 1.784974 0.998980 36.411901 107.212953 0.584136 0.366421 -1.124078 0.020212 0.004339 0.007457 0.021976 -0.003147 -0.003748 0.002575 0.067912 -0.047577 -0.026713 -0.015575 0.042288 12.826669 11.941357 1.322410 3.013063 10.621583 -1.395794 15.917068 -0.023066 74 O 13.293196 5.633236 5.005537 -0.876558 44.839528 0.86177930E+03 0.23360192E+05 9.971580 8.997658 -0.211210 1.919973 0.997052 33.142447 93.156030 0.641404 0.352285 -1.141940 0.024532 0.025147 0.000253 0.035132 0.046719 -0.043107 -0.035680 0.017306 -0.001581 -0.047251 -0.037321 0.084572 11.155772 11.428726 -0.140431 0.958250 11.701511 0.778240 10.337079 0.108805 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.144986 The total net atomic charge of the unit cell is 0.000005 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= 84539 The rms potential error without charges in kcal/mol is= 5.31107 The rms potential error with partial charges in kcal/mol is= 0.78807 The RRMSE value at monopole order= 0.14838 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.79076 The RRMSE value at monopole order with cloud penetration is= 0.14889 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31853 The RRMSE value at dipole order= 0.05998 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31503 The RRMSE value at dipole order with cloud penetration= 0.05932 ****************************************************** 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.