76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.815800 0.000000 0.000000 }, { -2.003093 10.748037 0.000000 }, { 0.000000 0.000000 15.551400 }] Er 6.159195 4.269443 13.965313 2.030617 Er 9.062958 1.104576 6.189613 2.030615 Er 2.653512 6.478594 1.586087 2.030616 Er -0.250251 9.643461 9.361787 2.030614 H 0.262675 4.405620 14.829815 0.138397 H 9.890618 1.946470 11.906152 0.131976 H 2.970262 2.383915 12.660395 0.114426 H 4.143678 0.968398 7.054115 0.138398 H 5.331535 3.427549 4.130452 0.131976 H 1.436091 2.990104 4.884695 0.114426 H 8.550032 6.342417 0.721585 0.138398 H -1.077911 8.801567 3.645248 0.131976 H 5.842445 8.364122 2.891005 0.114426 H 4.669029 9.779639 8.497285 0.138398 H 3.481172 7.320488 11.420948 0.131976 H 7.376616 7.757933 10.666705 0.114426 C 2.903938 4.132620 14.686742 0.723045 C 8.820189 3.610266 13.646353 0.604602 C 1.354162 1.032886 11.013501 0.582044 C 1.805463 3.492037 13.871849 -0.045830 C 0.464700 3.809104 14.145553 -0.089248 C -0.553499 3.242683 13.408417 -0.010540 C -0.239907 2.337698 12.397576 -0.096411 C 1.074058 2.007733 12.111430 -0.013716 C 2.084124 2.594576 12.851677 -0.106087 C 1.502415 1.241398 6.911042 0.723045 C 6.401965 1.763753 5.870654 0.604602 C 3.052191 4.341132 3.237801 0.582045 C 2.600890 1.881981 6.096149 -0.045829 C 3.941654 1.564914 6.369853 -0.089248 C 4.959852 2.131336 5.632717 -0.010539 C 4.646260 3.036320 4.621876 -0.096411 C 3.332296 3.366285 4.335730 -0.013717 C 2.322229 2.779442 5.075977 -0.106087 C 5.908769 6.615417 0.864658 0.723044 C -0.007482 7.137771 1.905046 0.604602 C 7.458545 9.715151 4.537899 0.582045 C 7.007244 7.256000 1.679551 -0.045830 C 8.348007 6.938933 1.405847 -0.089248 C 9.366206 7.505354 2.142983 -0.010540 C 9.052614 8.410339 3.153824 -0.096411 C 7.738649 8.740304 3.439970 -0.013717 C 6.728583 8.153461 2.699723 -0.106087 C 7.310292 9.506639 8.640358 0.723045 C 2.410742 8.984284 9.680746 0.604602 C 5.760516 6.406905 12.313599 0.582044 C 6.211817 8.866056 9.455251 -0.045831 C 4.871053 9.183123 9.181547 -0.089248 C 3.852855 8.616701 9.918683 -0.010540 C 4.166447 7.711717 10.929524 -0.096411 C 5.480411 7.381752 11.215670 -0.013717 C 6.490478 7.968595 10.475423 -0.106086 O 4.060315 3.621014 14.573217 -0.733137 O 2.611255 5.105318 15.391221 -0.664128 O 8.519377 4.400246 14.563886 -0.618003 O 7.944277 3.098659 12.899886 -0.688892 O 0.403139 0.634134 10.301247 -0.628917 O 2.526682 0.573945 10.870429 -0.630197 O 0.346038 1.753005 6.797517 -0.733137 O 1.795098 0.268701 7.615521 -0.664128 O 6.702776 0.973772 6.788186 -0.618003 O 7.277876 2.275359 5.124186 -0.688892 O 4.003214 4.739884 2.525547 -0.628917 O 1.879671 4.800073 3.094729 -0.630197 O 4.752392 7.127023 0.978183 -0.733137 O 6.201452 5.642719 0.160179 -0.664128 O 0.293330 6.347791 0.987514 -0.618003 O 0.868430 7.649378 2.651514 -0.688892 O 8.409568 10.113903 5.250153 -0.628917 O 6.286025 10.174092 4.680971 -0.630197 O 8.466669 8.995032 8.753883 -0.733137 O 7.017609 10.479336 7.935879 -0.664129 O 2.109931 9.774265 8.763214 -0.618003 O 1.534831 8.472678 10.427214 -0.688891 O 4.809493 6.008153 13.025853 -0.628917 O 6.933036 5.947964 12.456671 -0.630198 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 Er 6.159195 4.269443 13.965313 2.030617 91.921988 0.19494036E+04 0.59320015E+05 13.563070 11.952484 2.200337 2.473016 0.999927 68.135965 152.004364 0.732421 0.274818 -1.327434 -0.020755 -0.032564 0.020742 0.043834 0.087550 0.094660 -0.008319 -0.249342 0.389060 -0.240512 0.081954 0.158558 15.315845 19.759757 -1.707154 -1.571887 13.253726 -0.299042 12.934051 -0.000003 2 Er 9.062958 1.104576 6.189613 2.030615 91.922183 0.19494090E+04 0.59320224E+05 13.563093 11.952505 2.200338 2.473016 0.999927 68.135991 152.004507 0.732420 0.274819 -1.327433 0.020751 0.032568 0.020743 0.043835 0.087551 -0.094663 0.008321 -0.249343 0.389064 -0.240515 0.081955 0.158560 15.315869 19.759772 -1.707161 1.571896 13.253756 0.299041 12.934078 -0.000005 3 Er 2.653512 6.478594 1.586087 2.030616 91.922183 0.19494088E+04 0.59320214E+05 13.563093 11.952504 2.200337 2.473016 0.999927 68.135984 152.004485 0.732420 0.274819 -1.327433 0.020754 0.032565 -0.020742 0.043834 0.087550 0.094661 -0.008320 -0.249341 0.389059 -0.240512 0.081954 0.158558 15.315872 19.759779 -1.707159 -1.571894 13.253756 -0.299043 12.934079 -0.000002 4 Er -0.250251 9.643461 9.361787 2.030614 91.922400 0.19494141E+04 0.59320419E+05 13.563119 11.952523 2.200338 2.473016 0.999927 68.136018 152.004629 0.732419 0.274819 -1.327433 -0.020751 -0.032568 -0.020744 0.043836 0.087551 -0.094663 0.008321 -0.249345 0.389063 -0.240516 0.081956 0.158560 15.315904 19.759846 -1.707170 1.571904 13.253772 0.299042 12.934093 -0.000004 5 H 0.262675 4.405620 14.829815 0.138397 1.004510 0.70341916E+01 0.67320096E+02 1.692159 1.576045 -1.295189 2.287467 0.994433 3.495368 9.875439 0.483305 1.324203 -0.698205 -0.010827 0.027569 0.030101 0.042229 -0.002838 -0.002247 0.004034 -0.003920 0.015690 -0.006066 -0.002080 0.008145 1.753620 1.596516 -0.115183 -0.102530 1.744117 0.523814 1.920227 0.000006 6 H 9.890618 1.946470 11.906152 0.131976 1.068329 0.77822563E+01 0.75454193E+02 1.689931 1.603536 -1.131358 2.358005 0.996882 3.347620 9.145926 0.509853 1.239033 -0.718664 -0.031971 -0.016044 -0.022416 0.042214 0.005855 0.007319 0.004581 0.008182 -0.005995 -0.007237 -0.005830 0.013068 1.722428 1.896965 0.182682 0.234527 1.597442 0.330629 1.672878 0.000012 7 H 2.970262 2.383915 12.660395 0.114426 1.277707 0.98374807E+01 0.10108869E+03 1.894074 1.795145 -1.330646 2.247702 0.994301 3.656736 10.269277 0.485223 1.228418 -0.720550 0.032712 -0.013004 -0.009390 0.036433 -0.005925 -0.006668 0.001034 0.009666 -0.003876 -0.007917 -0.003673 0.011590 1.922798 2.425666 -0.118651 -0.122820 1.663680 0.216685 1.679046 0.000012 8 H 4.143678 0.968398 7.054115 0.138398 1.004509 0.70341773E+01 0.67319872E+02 1.692152 1.576039 -1.295189 2.287467 0.994433 3.495358 9.875379 0.483308 1.324195 -0.698206 0.010827 -0.027568 0.030101 0.042229 -0.002838 0.002247 -0.004034 -0.003920 0.015690 -0.006066 -0.002079 0.008145 1.753613 1.596509 -0.115182 0.102529 1.744110 -0.523811 1.920219 0.000006 9 H 5.331535 3.427549 4.130452 0.131976 1.068331 0.77822776E+01 0.75454483E+02 1.689936 1.603540 -1.131357 2.358005 0.996882 3.347625 9.145957 0.509851 1.239037 -0.718663 0.031971 0.016044 -0.022416 0.042214 0.005855 -0.007319 -0.004581 0.008182 -0.005995 -0.007237 -0.005830 0.013067 1.722434 1.896972 0.182683 -0.234528 1.597447 -0.330631 1.672883 0.000011 10 H 1.436091 2.990104 4.884695 0.114426 1.277704 0.98374659E+01 0.10108858E+03 1.894079 1.795150 -1.330641 2.247705 0.994301 3.656736 10.269308 0.485219 1.228427 -0.720548 -0.032712 0.013004 -0.009390 0.036433 -0.005925 0.006668 -0.001034 0.009665 -0.003876 -0.007917 -0.003673 0.011590 1.922803 2.425673 -0.118652 0.122821 1.663685 -0.216686 1.679051 0.000012 11 H 8.550032 6.342417 0.721585 0.138398 1.004508 0.70341692E+01 0.67319792E+02 1.692152 1.576040 -1.295188 2.287467 0.994433 3.495358 9.875387 0.483307 1.324197 -0.698206 0.010827 -0.027568 -0.030101 0.042229 -0.002838 -0.002247 0.004034 -0.003920 0.015690 -0.006066 -0.002079 0.008145 1.753613 1.596510 -0.115183 -0.102530 1.744111 0.523811 1.920219 0.000006 12 H -1.077911 8.801567 3.645248 0.131976 1.068330 0.77822677E+01 0.75454376E+02 1.689936 1.603541 -1.131356 2.358006 0.996882 3.347625 9.145962 0.509851 1.239039 -0.718663 0.031971 0.016044 0.022416 0.042214 0.005855 0.007319 0.004581 0.008182 -0.005994 -0.007237 -0.005830 0.013068 1.722434 1.896972 0.182682 0.234527 1.597447 0.330631 1.672883 0.000012 13 H 5.842445 8.364122 2.891005 0.114426 1.277706 0.98374739E+01 0.10108863E+03 1.894076 1.795147 -1.330644 2.247703 0.994301 3.656736 10.269289 0.485221 1.228422 -0.720549 -0.032712 0.013004 0.009390 0.036433 -0.005925 -0.006668 0.001034 0.009665 -0.003877 -0.007917 -0.003673 0.011590 1.922800 2.425669 -0.118651 -0.122820 1.663682 0.216685 1.679048 0.000012 14 H 4.669029 9.779639 8.497285 0.138398 1.004509 0.70341834E+01 0.67319992E+02 1.692157 1.576044 -1.295188 2.287467 0.994433 3.495365 9.875426 0.483305 1.324202 -0.698205 -0.010827 0.027568 -0.030101 0.042229 -0.002838 0.002247 -0.004034 -0.003920 0.015690 -0.006066 -0.002080 0.008146 1.753618 1.596514 -0.115183 0.102529 1.744116 -0.523813 1.920225 0.000006 15 H 3.481172 7.320488 11.420948 0.131976 1.068334 0.77823062E+01 0.75454840E+02 1.689940 1.603544 -1.131362 2.358003 0.996882 3.347632 9.145985 0.509850 1.239038 -0.718663 -0.031971 -0.016044 0.022416 0.042214 0.005855 -0.007319 -0.004581 0.008182 -0.005994 -0.007238 -0.005830 0.013068 1.722438 1.896976 0.182683 -0.234528 1.597451 -0.330633 1.672887 0.000011 16 H 7.376616 7.757933 10.666705 0.114426 1.277703 0.98374482E+01 0.10108830E+03 1.894073 1.795144 -1.330641 2.247705 0.994301 3.656731 10.269270 0.485222 1.228422 -0.720549 0.032712 -0.013004 0.009390 0.036433 -0.005925 0.006668 -0.001034 0.009665 -0.003876 -0.007917 -0.003673 0.011590 1.922797 2.425665 -0.118652 0.122821 1.663680 -0.216685 1.679046 0.000012 17 C 2.903938 4.132620 14.686742 0.723045 22.271512 0.22558355E+03 0.45818889E+04 7.520673 5.481046 -0.407786 1.952988 0.998205 21.255235 60.191417 0.603835 0.499402 -0.999023 0.064462 0.030779 0.052910 0.088894 -0.003400 -0.027763 -0.094453 -0.080165 0.111277 -0.084302 -0.041587 0.125889 8.989570 11.015241 1.066954 1.779053 7.653566 3.527635 8.299903 0.000010 18 C 8.820189 3.610266 13.646353 0.604602 24.873102 0.25594555E+03 0.53227772E+04 7.865600 5.668480 -0.092282 2.020836 0.999579 22.432453 62.629911 0.625602 0.470779 -1.021975 -0.033669 0.021524 -0.016462 0.043219 0.029724 0.015980 -0.063690 -0.185999 0.128946 -0.123547 0.000277 0.123270 9.578583 14.337629 -2.716868 -1.152400 7.059173 2.741398 7.338947 0.000012 19 C 1.354162 1.032886 11.013501 0.582044 24.698681 0.25557737E+03 0.52983271E+04 7.733355 5.591317 0.071494 2.069871 0.999794 22.418835 61.923028 0.644099 0.458709 -1.031521 0.011985 -0.000737 -0.044396 0.045991 0.030958 -0.005210 -0.112947 0.003563 0.011719 -0.115998 -0.002544 0.118542 9.549226 8.453534 -1.232397 -0.323578 9.283715 5.746658 10.910430 0.000010 20 C 1.805463 3.492037 13.871849 -0.045830 39.627753 0.43510667E+03 0.10122254E+05 9.959051 6.842761 0.183638 2.066277 0.999362 26.965758 74.459813 0.652419 0.403551 -1.084155 -0.039142 -0.019682 -0.030295 0.053266 -0.021824 -0.006406 -0.003497 -0.016486 -0.023883 -0.022882 -0.004444 0.027327 12.652484 15.786802 2.424213 3.136981 10.054186 5.948361 12.116464 0.000004 21 C 0.464700 3.809104 14.145553 -0.089248 34.486895 0.42778312E+03 0.10048058E+05 9.354024 7.022675 -0.097486 1.951893 0.999337 28.996017 84.178366 0.603163 0.432327 -1.050975 0.006384 -0.005449 -0.016144 0.018196 -0.010609 -0.014628 -0.029382 -0.081494 0.048445 -0.055439 0.000506 0.054934 10.885473 16.073142 0.450925 1.419569 7.549538 3.387106 9.033740 0.000008 22 C -0.553499 3.242683 13.408417 -0.010540 37.982235 0.40690383E+03 0.93083373E+04 9.683491 6.628665 0.143133 2.063912 0.999309 26.219131 71.778592 0.661202 0.404941 -1.083286 0.031473 -0.002205 -0.009515 0.032954 0.005266 0.009088 0.013762 -0.015354 0.024905 -0.015323 -0.007642 0.022966 12.262390 18.303461 -2.468237 -1.053336 8.930931 4.290687 9.552778 0.000001 23 C -0.239907 2.337698 12.397576 -0.096411 34.226010 0.42203163E+03 0.98731341E+04 9.286451 6.951819 -0.083190 1.952058 0.999405 29.036458 83.950034 0.609695 0.429421 -1.053425 0.007337 0.012308 0.004798 0.015111 0.014774 0.020741 -0.033278 -0.020305 0.014856 -0.046066 0.006127 0.039939 10.969761 12.800097 -2.661688 -2.452628 9.698090 5.309433 10.411097 0.000003 24 C 1.074058 2.007733 12.111430 -0.013716 38.747076 0.41000619E+03 0.94051758E+04 9.840408 6.662433 0.065458 2.035980 0.999230 26.425040 72.644693 0.657693 0.405982 -1.081665 -0.001749 0.022864 0.024402 0.033486 -0.003229 0.008550 -0.003559 0.029829 -0.015364 -0.013815 -0.007063 0.020878 12.742953 11.814131 -0.705626 -0.443852 12.264262 8.244273 14.150468 0.000007 25 C 2.084124 2.594576 12.851677 -0.106087 35.497007 0.43093433E+03 0.10162041E+05 9.533911 7.037772 -0.154983 1.921265 0.999438 29.783341 87.232528 0.602623 0.431013 -1.049563 -0.018957 -0.001372 0.002971 0.019238 -0.022410 -0.015874 -0.043300 -0.020972 -0.003898 -0.054796 0.005301 0.049496 11.364594 11.106508 1.665747 1.973489 10.637165 6.536864 12.350108 0.000005 26 C 1.502415 1.241398 6.911042 0.723045 22.271483 0.22558329E+03 0.45818812E+04 7.520659 5.481038 -0.407779 1.952991 0.998205 21.255216 60.191297 0.603836 0.499402 -0.999023 -0.064462 -0.030779 0.052910 0.088894 -0.003400 0.027763 0.094453 -0.080165 0.111276 -0.084302 -0.041587 0.125889 8.989550 11.015202 1.066945 -1.779042 7.653556 -3.527632 8.299892 0.000009 27 C 6.401965 1.763753 5.870654 0.604602 24.873006 0.25594472E+03 0.53227544E+04 7.865572 5.668467 -0.092275 2.020839 0.999579 22.432413 62.629710 0.625604 0.470778 -1.021976 0.033669 -0.021524 -0.016462 0.043219 0.029724 -0.015980 0.063690 -0.186000 0.128945 -0.123547 0.000276 0.123271 9.578542 14.337544 -2.716851 1.152392 7.059154 -2.741393 7.338929 0.000010 28 C 3.052191 4.341132 3.237801 0.582045 24.698693 0.25557752E+03 0.52983317E+04 7.733360 5.591321 0.071492 2.069870 0.999794 22.418852 61.923118 0.644098 0.458709 -1.031521 -0.011985 0.000737 -0.044396 0.045991 0.030958 0.005210 0.112947 0.003564 0.011719 -0.115998 -0.002544 0.118542 9.549232 8.453541 -1.232401 0.323582 9.283720 -5.746660 10.910435 0.000011 29 C 2.600890 1.881981 6.096149 -0.045829 39.627685 0.43510633E+03 0.10122242E+05 9.959033 6.842754 0.183641 2.066278 0.999362 26.965741 74.459697 0.652420 0.403550 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0.98731285E+04 9.286451 6.951817 -0.083190 1.952059 0.999405 29.036463 83.950053 0.609696 0.429421 -1.053425 -0.007337 -0.012308 0.004798 0.015111 0.014774 -0.020740 0.033278 -0.020305 0.014857 -0.046065 0.006127 0.039938 10.969762 12.800104 -2.661687 2.452629 9.698086 -5.309431 10.411095 0.000006 33 C 3.332296 3.366285 4.335730 -0.013717 38.747171 0.41000728E+03 0.94052082E+04 9.840426 6.662444 0.065454 2.035978 0.999230 26.425081 72.644864 0.657692 0.405982 -1.081665 0.001749 -0.022864 0.024402 0.033486 -0.003229 -0.008550 0.003559 0.029831 -0.015364 -0.013815 -0.007064 0.020879 12.742977 11.814165 -0.705634 0.443860 12.264279 -8.244284 14.150487 0.000003 34 C 2.322229 2.779442 5.075977 -0.106087 35.497054 0.43093522E+03 0.10162069E+05 9.533922 7.037781 -0.154983 1.921265 0.999438 29.783357 87.232628 0.602622 0.431013 -1.049563 0.018957 0.001372 0.002972 0.019238 -0.022410 0.015874 0.043299 -0.020972 -0.003899 -0.054796 0.005301 0.049495 11.364607 11.106523 1.665752 -1.973496 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-1.150144 -0.039775 -0.077725 -0.043836 0.097698 -0.043259 -0.032809 -0.052496 0.049061 -0.121717 -0.097145 0.027077 0.070068 8.713224 10.796663 -3.256216 -1.764166 8.080062 2.553675 7.262948 0.000008 71 O 8.466669 8.995032 8.753883 -0.733137 40.097592 0.61698983E+03 0.15385099E+05 9.290697 7.668433 0.290942 2.093061 0.998763 30.616905 82.552220 0.687254 0.357410 -1.137768 -0.108021 -0.015028 -0.063676 0.126289 -0.019997 0.021706 0.065747 -0.014601 0.009527 -0.074566 0.004350 0.070215 10.495927 17.291178 -0.008699 0.410388 7.219362 -0.326092 6.977242 0.000006 72 O 7.017609 10.479336 7.935879 -0.664129 43.717081 0.63121893E+03 0.15849592E+05 9.977137 7.891069 -0.002200 2.023904 0.996056 29.548327 80.273643 0.659394 0.369933 -1.126612 -0.000211 -0.059407 0.074473 0.095265 -0.011294 0.034341 0.053675 -0.067011 0.053490 -0.071553 -0.005564 0.077117 11.488957 8.134633 -0.252975 0.487239 11.757089 -6.487536 14.575150 0.000005 73 O 2.109931 9.774265 8.763214 -0.618003 36.285863 0.51648992E+03 0.12286487E+05 8.680966 6.992585 0.508784 2.196080 0.997669 28.265462 73.795704 0.725263 0.355014 -1.142712 0.097297 0.033965 -0.002181 0.103078 -0.012761 0.020683 -0.004606 -0.141712 0.145807 -0.099063 0.042905 0.056158 10.029521 10.182772 -3.294483 2.501502 9.462704 -4.409482 10.443088 0.000002 74 O 1.534831 8.472678 10.427214 -0.688891 32.795896 0.51673965E+03 0.12299565E+05 7.978350 6.911076 0.555309 2.181383 0.999079 29.463040 77.060285 0.742399 0.346618 -1.149041 0.108389 -0.019472 0.064599 0.127672 0.033747 -0.053508 0.012807 -0.060674 0.051264 -0.083309 0.031651 0.051658 8.621850 11.714881 0.163703 -1.883913 6.960902 -1.735046 7.189766 0.000018 75 O 4.809493 6.008153 13.025853 -0.628917 36.447880 0.56072706E+03 0.13602927E+05 8.703356 7.309077 0.491212 2.187246 0.997885 28.548937 75.039784 0.706676 0.357277 -1.141968 -0.047692 0.092313 -0.016000 0.105130 0.056579 -0.042178 0.035046 0.021483 0.043435 -0.092231 0.036070 0.056162 9.933098 9.535777 2.229009 -3.121540 8.665439 -4.486620 11.598078 0.000005 76 O 6.933036 5.947964 12.456671 -0.630198 32.215568 0.50064187E+03 0.11796390E+05 7.907235 6.819610 0.589743 2.215383 0.998797 28.283228 73.071604 0.746210 0.348356 -1.150144 0.039776 0.077726 -0.043836 0.097698 -0.043259 0.032810 0.052496 0.049060 -0.121718 -0.097145 0.027078 0.070068 8.713206 10.796646 -3.256207 1.764160 8.080041 -2.553664 7.262929 0.000008 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000513 The total net atomic charge of the unit cell is 0.000000 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= 139852 The rms potential error without charges in kcal/mol is= 5.73609 The rms potential error with partial charges in kcal/mol is= 1.20447 The RRMSE value at monopole order= 0.20998 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.19227 The RRMSE value at monopole order with cloud penetration is= 0.20785 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42592 The RRMSE value at dipole order= 0.07425 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.41675 The RRMSE value at dipole order with cloud penetration= 0.07265 ****************************************************** 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.