164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.687100 0.000000 0.000000 }, { 0.000000 17.341300 0.000000 }, { 0.000000 -5.507532 25.257704 }] Nd 0.330394 6.133577 10.583736 2.059813 Nd 5.750754 -2.516452 14.664370 2.070978 Nd 0.330394 -0.216693 2.045116 2.059813 Nd 5.750754 2.925804 23.222186 2.070978 Nd 11.356706 5.700191 14.673968 2.059814 Nd 5.936346 14.350220 10.593334 2.070978 Nd 11.356706 12.050461 23.212588 2.059813 Nd 5.936346 8.907964 2.035518 2.070978 H 9.065683 2.149527 9.984370 0.141480 H 7.856069 0.066137 10.401123 0.132606 H 0.328408 8.694177 5.975973 0.137504 H 10.660973 9.185643 4.008398 0.141240 H 8.590018 8.011044 14.492871 0.109819 H 7.343005 10.040951 14.957612 0.136852 H 9.065683 3.767357 2.644482 0.141480 H 7.856069 5.850747 2.227729 0.132606 H 0.328408 14.564007 6.652879 0.137504 H 10.660973 14.072541 8.620454 0.141240 H 8.590018 9.739608 23.393685 0.109819 H 7.343005 7.709701 22.928944 0.136852 H 2.621417 9.684241 15.273334 0.141480 H 3.831031 11.767631 14.856581 0.132606 H 11.358692 3.139591 19.281731 0.137504 H 1.026127 2.648125 21.249306 0.141240 H 3.097082 3.822724 10.764833 0.109819 H 4.344095 1.792817 10.300092 0.136852 H 2.621417 8.066411 22.613222 0.141480 H 3.831031 5.983021 23.029975 0.132606 H 11.358692 -2.730239 18.604825 0.137504 H 1.026127 -2.238773 16.637250 0.141240 H 3.097082 2.094160 1.864019 0.109819 H 4.344095 4.124067 2.328760 0.136852 C 9.541348 2.284633 11.949420 -0.119378 C 8.988549 1.758031 10.825452 -0.104856 C 8.286154 0.555981 11.065400 -0.099060 C 8.308359 0.197857 12.373749 -0.117669 C 10.315034 3.541557 12.133801 0.677712 C 7.656219 -0.936219 13.073388 0.662950 C 10.583838 7.417739 6.660457 -0.092766 C 11.181049 8.314418 5.816849 -0.122820 C 10.399182 8.598673 4.680253 -0.112553 C 9.230472 7.930401 4.675201 -0.106980 C 11.098070 6.935108 7.958450 0.608956 C 8.134222 8.071810 3.692676 0.590196 C 8.987380 8.672926 12.622538 -0.121376 C 8.476654 8.698615 13.876583 -0.131402 C 7.762572 9.871467 14.144314 -0.106101 C 7.742704 10.733069 13.103697 -0.107212 C 9.823008 7.638934 11.992358 0.651844 C 7.120950 12.079975 13.002666 0.682529 C 9.541348 3.632251 0.679432 -0.119378 C 8.988549 4.158853 1.803400 -0.104856 C 8.286154 5.360903 1.563452 -0.099060 C 8.308359 5.719027 0.255103 -0.117669 C 10.315034 2.375327 0.495051 0.677712 C 7.656219 1.345571 24.813168 0.662950 C 10.583838 15.840445 5.968395 -0.092766 C 11.181049 14.943766 6.812003 -0.122820 C 10.399182 14.659511 7.948599 -0.112553 C 9.230472 15.327783 7.953651 -0.106979 C 11.098070 -1.018224 4.670402 0.608956 C 8.134222 15.186374 8.936176 0.590196 C 8.987380 14.585258 0.006314 -0.121376 C 8.476654 9.052037 24.009973 -0.131402 C 7.762572 7.879185 23.742242 -0.106101 C 7.742704 7.017583 24.782859 -0.107212 C 9.823008 15.619250 0.636494 0.651844 C 7.120950 5.670677 24.883890 0.682529 C 2.145752 9.549135 13.308284 -0.119378 C 2.698551 10.075737 14.432252 -0.104856 C 3.400946 11.277787 14.192304 -0.099060 C 3.378741 11.635911 12.883955 -0.117669 C 1.372066 8.292211 13.123903 0.677712 C 4.030881 12.769987 12.184316 0.662950 C 1.103262 4.416029 18.597247 -0.092765 C 0.506051 3.519350 19.440855 -0.122820 C 1.287918 3.235095 20.577451 -0.112553 C 2.456628 3.903367 20.582503 -0.106979 C 0.589030 4.898660 17.299254 0.608956 C 3.552878 3.761958 21.565028 0.590196 C 2.699720 3.160842 12.635166 -0.121376 C 3.210446 3.135153 11.381121 -0.131402 C 3.924528 1.962301 11.113390 -0.106101 C 3.944396 1.100699 12.154007 -0.107212 C 1.864092 4.194834 13.265346 0.651844 C 4.566150 -0.246207 12.255038 0.682529 C 2.145752 8.201517 24.578272 -0.119378 C 2.698551 7.674915 23.454304 -0.104856 C 3.400946 6.472865 23.694252 -0.099060 C 3.378741 6.114741 25.002601 -0.117669 C 1.372066 9.458441 24.762653 0.677712 C 4.030881 10.488197 0.444536 0.662950 C 1.103262 -4.006677 19.289309 -0.092766 C 0.506051 -3.109998 18.445701 -0.122820 C 1.287918 -2.825743 17.309105 -0.112553 C 2.456628 -3.494015 17.304053 -0.106980 C 0.589030 -4.489308 20.587302 0.608956 C 3.552878 -3.352606 16.321528 0.590196 C 2.699720 2.756042 -0.006314 -0.121376 C 3.210446 2.781731 1.247731 -0.131402 C 3.924528 3.954583 1.515462 -0.106101 C 3.944396 4.816185 0.474845 -0.107212 C 1.864092 -3.785482 24.621210 0.651844 C 4.566150 6.163091 0.373814 0.682529 S 9.186294 1.326222 13.328238 0.156571 S 8.574592 10.082376 11.751147 0.185592 S 9.061944 6.908234 6.048968 0.146170 S 9.186294 -0.916870 24.558318 0.156571 S 8.574592 13.175808 0.877705 0.185592 S 9.061944 -0.991350 6.579884 0.146170 S 2.500806 10.507546 11.929466 0.156570 S 3.112508 1.751392 13.506557 0.185592 S 2.625156 4.925534 19.208736 0.146170 S 2.500806 12.750638 0.699386 0.156571 S 3.112508 -1.342040 24.379999 0.185592 S 2.625156 12.825118 18.677820 0.146170 O 10.575657 4.208623 11.096215 -0.652444 O 10.630586 3.822997 13.304496 -0.671689 O 7.581422 -0.870140 14.310005 -0.658393 O 7.157180 -1.899671 12.423507 -0.716771 O 0.390349 7.507973 8.474212 -0.657256 O 10.531246 5.948489 8.502753 -0.646581 O 7.053165 7.487435 3.855589 -0.664115 O 8.341083 8.837780 2.703332 -0.623437 O 10.286985 6.691247 12.715991 -0.771804 O 10.085967 7.712660 10.780241 -0.561407 O 6.990055 12.545518 11.845863 -0.665682 O 6.792543 12.640332 14.072835 -0.661060 O 10.575657 1.708261 1.532637 -0.652444 O 10.630586 -3.413645 24.582060 -0.671689 O 7.581422 1.279492 23.576551 -0.658393 O 7.157180 7.816555 0.205345 -0.716772 O 0.390349 15.750211 4.154640 -0.657256 O 10.531246 -0.031605 4.126099 -0.646581 O 7.053165 -1.570551 8.773263 -0.664115 O 8.341083 14.420404 9.925520 -0.623437 O 10.286985 11.059405 25.170565 -0.771804 O 10.085967 15.545524 1.848611 -0.561407 O 6.990055 10.712666 0.782989 -0.665682 O 6.792543 5.110320 23.813721 -0.661060 O 1.111443 7.625145 14.161489 -0.652444 O 1.056514 8.010771 11.953208 -0.671689 O 4.105678 12.703908 10.947699 -0.658393 O 4.529920 13.733439 12.834197 -0.716771 O 11.296751 4.325795 16.783492 -0.657256 O 1.155854 5.885279 16.754951 -0.646581 O 4.633935 4.346333 21.402115 -0.664115 O 3.346017 2.995988 22.554372 -0.623436 O 1.400115 5.142521 12.541713 -0.771804 O 1.601133 4.121108 14.477463 -0.561407 O 4.697045 -0.711750 13.411841 -0.665682 O 4.894557 -0.806564 11.184869 -0.661060 O 1.111443 10.125507 23.725067 -0.652444 O 1.056514 15.247413 0.675644 -0.671689 O 4.105678 10.554276 1.681153 -0.658393 O 4.529920 4.017213 25.052359 -0.716772 O 11.296751 -3.916443 21.103064 -0.657256 O 1.155854 11.865373 21.131605 -0.646581 O 4.633935 13.404319 16.484441 -0.664115 O 3.346017 -2.586636 15.332184 -0.623436 O 1.400115 0.774363 0.087139 -0.771804 O 1.601133 -3.711756 23.409093 -0.561407 O 4.697045 1.121102 24.474715 -0.665682 O 4.894557 6.723448 1.443983 -0.661060 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 Nd 0.330394 6.133577 10.583736 2.059813 141.299673 0.33463551E+04 0.11714290E+06 17.891015 15.442868 2.594563 2.459760 0.999717 85.992904 209.158381 0.654707 0.267248 -1.330052 -0.018143 0.020193 0.022621 0.035336 0.000944 -0.071437 0.078474 0.071271 -0.340959 -0.166411 0.045120 0.121291 21.406209 17.139138 -2.062888 4.710010 21.615445 -3.020197 25.464045 0.000021 2 Nd 5.750754 -2.516452 14.664370 2.070978 134.992776 0.31716485E+04 0.10948005E+06 17.292911 14.958208 2.651827 2.480592 0.999744 85.237034 205.449299 0.670735 0.264549 -1.334269 -0.034007 0.006889 -0.005459 0.035124 -0.062396 0.149855 0.100138 -0.080873 0.183930 -0.219959 0.042561 0.177398 20.780586 21.438724 4.649234 -5.989278 22.537334 -3.642881 18.365702 0.000011 3 Nd 0.330394 -0.216693 2.045116 2.059813 141.299688 0.33463554E+04 0.11714291E+06 17.891016 15.442869 2.594563 2.459760 0.999717 85.992904 209.158383 0.654707 0.267248 -1.330052 -0.018143 -0.020193 -0.022621 0.035336 -0.000944 0.071437 0.078474 0.071271 -0.340959 -0.166411 0.045120 0.121291 21.406212 17.139138 2.062889 -4.710011 21.615447 -3.020200 25.464050 0.000022 4 Nd 5.750754 2.925804 23.222186 2.070978 134.992795 0.31716489E+04 0.10948007E+06 17.292913 14.958209 2.651826 2.480591 0.999744 85.237034 205.449304 0.670735 0.264549 -1.334269 -0.034007 -0.006889 0.005459 0.035125 0.062396 -0.149855 0.100138 -0.080873 0.183930 -0.219959 0.042561 0.177398 20.780590 21.438727 -4.649236 5.989280 22.537337 -3.642883 18.365705 0.000011 5 Nd 11.356706 5.700191 14.673968 2.059814 141.299621 0.33463536E+04 0.11714283E+06 17.891010 15.442864 2.594563 2.459760 0.999717 85.992896 209.158345 0.654707 0.267248 -1.330052 0.018143 -0.020193 -0.022621 0.035336 0.000944 -0.071437 0.078474 0.071271 -0.340959 -0.166411 0.045120 0.121291 21.406203 17.139133 -2.062888 4.710008 21.615439 -3.020197 25.464037 0.000016 6 Nd 5.936346 14.350220 10.593334 2.070978 134.992785 0.31716486E+04 0.10948006E+06 17.292912 14.958208 2.651827 2.480592 0.999744 85.237035 205.449302 0.670735 0.264549 -1.334269 0.034007 -0.006889 0.005459 0.035125 -0.062396 0.149855 0.100138 -0.080873 0.183930 -0.219959 0.042561 0.177398 20.780588 21.438726 4.649235 -5.989280 22.537335 -3.642883 18.365703 0.000010 7 Nd 11.356706 12.050461 23.212588 2.059813 141.299681 0.33463553E+04 0.11714291E+06 17.891015 15.442869 2.594564 2.459760 0.999717 85.992906 209.158387 0.654707 0.267248 -1.330052 0.018143 0.020193 0.022621 0.035336 -0.000945 0.071437 0.078474 0.071271 -0.340959 -0.166411 0.045120 0.121291 21.406210 17.139138 2.062888 -4.710010 21.615446 -3.020199 25.464047 0.000015 8 Nd 5.936346 8.907964 2.035518 2.070978 134.992768 0.31716481E+04 0.10948003E+06 17.292911 14.958207 2.651826 2.480591 0.999744 85.237028 205.449280 0.670735 0.264549 -1.334269 0.034007 0.006889 -0.005459 0.035125 0.062396 -0.149855 0.100138 -0.080873 0.183929 -0.219959 0.042561 0.177398 20.780587 21.438724 -4.649235 5.989280 22.537334 -3.642883 18.365702 0.000012 9 H 9.065683 2.149527 9.984370 0.141480 1.065930 0.76831728E+01 0.73806388E+02 1.669707 1.584943 -0.777942 2.532532 0.999783 3.087081 8.230492 0.520038 1.226077 -0.724938 0.002965 0.017850 -0.036953 0.041145 0.008296 0.004010 -0.006651 -0.010357 0.033471 -0.017009 0.002817 0.014191 1.687844 1.384026 0.114515 -0.073758 1.621427 -0.309659 2.058077 0.000001 10 H 7.856069 0.066137 10.401123 0.132606 0.982906 0.68439709E+01 0.65409032E+02 1.709607 1.587350 -1.060456 2.389898 0.996782 3.527026 10.137511 0.464203 1.380603 -0.687193 -0.016041 -0.018049 -0.030951 0.039256 0.003723 0.004435 -0.003637 -0.007859 0.028807 -0.011637 0.000361 0.011276 1.782365 1.596998 0.313970 0.250409 1.864511 0.472141 1.885587 -0.000000 11 H 0.328408 8.694177 5.975973 0.137504 1.067920 0.75089204E+01 0.71061925E+02 1.605306 1.513917 -0.806059 2.513562 0.999655 3.036341 7.796602 0.565443 1.144611 -0.744335 0.034421 0.017354 0.006964 0.039172 0.012556 0.003988 -0.009267 0.012334 -0.004537 -0.018958 0.004035 0.014922 1.633832 2.001636 0.304335 0.161582 1.449342 0.020740 1.450519 -0.000001 12 H 10.660973 9.185643 4.008398 0.141240 1.034000 0.72225273E+01 0.68024737E+02 1.602885 1.509176 -0.779688 2.529231 0.999778 3.034760 7.900043 0.549929 1.182556 -0.734662 0.011400 0.025612 -0.028889 0.040255 0.010805 -0.000132 -0.010817 0.006177 0.005717 -0.016544 0.001888 0.014656 1.641225 1.427490 0.158469 -0.114875 1.646634 -0.417275 1.849552 -0.000000 13 H 8.590018 8.011044 14.492871 0.109819 1.269194 0.93646945E+01 0.94010894E+02 1.818980 1.702988 -0.999759 2.394125 0.998171 3.398736 9.100424 0.525365 1.161343 -0.738834 -0.005082 -0.021875 0.024985 0.033595 -0.002233 -0.011406 -0.004875 -0.014451 0.037786 -0.018561 0.000816 0.017746 1.866707 1.562978 -0.224810 0.069424 2.163734 -0.482744 1.873409 0.000000 14 H 7.343005 10.040951 14.957612 0.136852 1.021726 0.71532362E+01 0.66825185E+02 1.553362 1.473564 -0.762936 2.533724 0.999787 2.984494 7.593834 0.575973 1.138325 -0.745967 -0.019164 0.007223 0.035269 0.040783 -0.008367 -0.010787 -0.003851 -0.009015 0.031399 -0.019046 0.003900 0.015146 1.577397 1.517232 -0.145622 -0.336579 1.381041 0.130563 1.833918 0.000000 15 H 9.065683 3.767357 2.644482 0.141480 1.065930 0.76831724E+01 0.73806380E+02 1.669707 1.584942 -0.777942 2.532532 0.999783 3.087081 8.230491 0.520038 1.226077 -0.724938 0.002965 -0.017850 0.036953 0.041145 -0.008296 -0.004010 -0.006651 -0.010356 0.033471 -0.017008 0.002817 0.014191 1.687843 1.384026 -0.114515 0.073758 1.621427 -0.309658 2.058077 0.000001 16 H 7.856069 5.850747 2.227729 0.132606 0.982906 0.68439702E+01 0.65409026E+02 1.709608 1.587350 -1.060456 2.389898 0.996782 3.527026 10.137512 0.464203 1.380603 -0.687193 -0.016041 0.018049 0.030951 0.039256 -0.003723 -0.004435 -0.003637 -0.007859 0.028807 -0.011637 0.000361 0.011276 1.782365 1.596998 -0.313970 -0.250409 1.864511 0.472141 1.885587 -0.000000 17 H 0.328408 14.564007 6.652879 0.137504 1.067922 0.75089318E+01 0.71062063E+02 1.605307 1.513919 -0.806060 2.513562 0.999655 3.036343 7.796610 0.565442 1.144611 -0.744335 0.034420 -0.017354 -0.006964 0.039172 -0.012556 -0.003988 -0.009267 0.012334 -0.004537 -0.018958 0.004035 0.014922 1.633834 2.001638 -0.304335 -0.161583 1.449344 0.020740 1.450521 -0.000001 18 H 10.660973 14.072541 8.620454 0.141240 1.034000 0.72225289E+01 0.68024758E+02 1.602885 1.509176 -0.779689 2.529231 0.999778 3.034760 7.900044 0.549929 1.182556 -0.734662 0.011400 -0.025612 0.028889 0.040255 -0.010805 0.000132 -0.010817 0.006177 0.005716 -0.016544 0.001888 0.014656 1.641226 1.427490 -0.158469 0.114875 1.646635 -0.417275 1.849552 -0.000000 19 H 8.590018 9.739608 23.393685 0.109819 1.269193 0.93646818E+01 0.94010729E+02 1.818978 1.702986 -0.999758 2.394126 0.998171 3.398734 9.100415 0.525365 1.161343 -0.738834 -0.005082 0.021875 -0.024985 0.033595 0.002233 0.011406 -0.004875 -0.014451 0.037786 -0.018561 0.000816 0.017745 1.866705 1.562977 0.224809 -0.069424 2.163732 -0.482743 1.873407 0.000000 20 H 7.343005 7.709701 22.928944 0.136852 1.021727 0.71532436E+01 0.66825275E+02 1.553363 1.473565 -0.762936 2.533724 0.999787 2.984495 7.593839 0.575972 1.138326 -0.745967 -0.019164 -0.007223 -0.035269 0.040783 0.008367 0.010787 -0.003851 -0.009015 0.031399 -0.019046 0.003900 0.015146 1.577399 1.517233 0.145622 0.336579 1.381042 0.130563 1.833920 0.000000 21 H 2.621417 9.684241 15.273334 0.141480 1.065930 0.76831737E+01 0.73806395E+02 1.669707 1.584942 -0.777942 2.532532 0.999783 3.087081 8.230491 0.520038 1.226077 -0.724938 -0.002965 -0.017850 0.036953 0.041145 0.008296 0.004010 -0.006651 -0.010356 0.033471 -0.017008 0.002817 0.014191 1.687844 1.384026 0.114515 -0.073758 1.621427 -0.309659 2.058077 0.000001 22 H 3.831031 11.767631 14.856581 0.132606 0.982906 0.68439765E+01 0.65409094E+02 1.709608 1.587350 -1.060456 2.389898 0.996782 3.527027 10.137512 0.464203 1.380602 -0.687193 0.016041 0.018049 0.030951 0.039256 0.003723 0.004435 -0.003637 -0.007859 0.028807 -0.011637 0.000361 0.011276 1.782365 1.596998 0.313970 0.250409 1.864511 0.472141 1.885587 -0.000000 23 H 11.358692 3.139591 19.281731 0.137504 1.067920 0.75089168E+01 0.71061877E+02 1.605305 1.513916 -0.806059 2.513562 0.999655 3.036341 7.796599 0.565443 1.144610 -0.744336 -0.034421 -0.017354 -0.006964 0.039172 0.012556 0.003988 -0.009267 0.012334 -0.004537 -0.018958 0.004035 0.014922 1.633831 2.001634 0.304334 0.161582 1.449342 0.020740 1.450518 -0.000001 24 H 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0.688917 0.364307 -1.129054 -0.063064 -0.073925 0.038901 0.104667 -0.036219 0.035045 0.045022 -0.015521 -0.157209 -0.091675 0.026254 0.065421 9.544335 12.917717 -2.246468 -2.080308 7.358055 0.210378 8.357232 -0.000001 160 O 3.346017 -2.586636 15.332184 -0.623436 34.893114 0.53933261E+03 0.12982320E+05 8.500760 7.173806 0.453901 2.175418 0.997404 28.592213 75.334794 0.711110 0.357828 -1.139327 -0.093851 -0.031609 -0.006664 0.099255 0.013490 0.033834 -0.021867 -0.093670 0.183494 -0.088419 0.013539 0.074881 9.766172 7.337426 0.581848 -2.550578 8.628575 -3.991828 13.332513 -0.000002 161 O 1.400115 0.774363 0.087139 -0.771804 52.900610 0.82043210E+03 0.21977725E+05 11.363460 8.949304 -0.051793 1.958563 0.998664 32.703415 91.515875 0.624595 0.366073 -1.130517 0.083567 0.033936 -0.068959 0.113537 -0.047570 -0.059276 -0.016647 -0.005233 -0.234910 -0.111325 0.018729 0.092596 14.350810 12.393304 6.901532 -2.844803 20.492744 -4.341383 10.166382 -0.000001 162 O 1.601133 -3.711756 23.409093 -0.561407 35.159540 0.53029790E+03 0.12738650E+05 8.657574 7.220831 0.287329 2.148119 0.995892 27.688904 73.398092 0.691539 0.368711 -1.128375 0.053229 0.028991 -0.011548 0.061703 -0.084436 0.000915 0.003801 0.036907 0.125580 -0.107443 0.041826 0.065617 9.717863 7.244245 1.543612 2.094822 7.097856 1.399107 14.811489 -0.000001 163 O 4.697045 1.121102 24.474715 -0.665682 43.500122 0.68956216E+03 0.17730807E+05 10.082062 8.325066 -0.032878 2.007372 0.995362 30.284334 83.707446 0.632001 0.376906 -1.119511 -0.054407 -0.027998 0.052606 0.080693 -0.069900 -0.009381 -0.033925 0.116099 -0.041548 -0.098233 0.000114 0.098119 11.667975 8.292634 2.455239 -0.888549 14.611601 -5.659687 12.099692 -0.000001 164 O 4.894557 6.723448 1.443983 -0.661060 36.229644 0.58115081E+03 0.14280703E+05 8.746119 7.489473 0.296175 2.114402 0.996542 29.447558 78.900425 0.688653 0.361947 -1.133831 -0.012792 -0.077448 -0.037804 0.087126 -0.039086 0.031264 0.026383 0.086790 -0.010460 -0.075291 0.008628 0.066662 9.930269 8.772445 3.403309 2.496308 11.527430 3.502011 9.490933 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000003 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= 567792 The rms potential error without charges in kcal/mol is= 7.78331 The rms potential error with partial charges in kcal/mol is= 2.04227 The RRMSE value at monopole order= 0.26239 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.03627 The RRMSE value at monopole order with cloud penetration is= 0.26162 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.81446 The RRMSE value at dipole order= 0.10464 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.81466 The RRMSE value at dipole order with cloud penetration= 0.10467 ****************************************************** 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.