177 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.873000 0.000000 0.000000 }, { -4.957637 18.268558 0.000000 }, { 4.957669 9.134270 15.821031 }] Mg -0.460744 16.038055 5.154017 1.458850 Mg 9.454580 14.713031 15.175691 1.459513 Mg 4.496931 24.054569 11.312354 1.459190 Mg 15.333776 11.364773 10.667014 1.458850 Mg 5.418452 12.689797 0.645340 1.459513 Mg 10.376101 3.348259 4.508677 1.459190 Mg 0.000016 13.701414 7.910515 1.410236 Mg 4.957682 9.134279 0.000000 1.410457 Mg 9.915334 4.567135 7.910515 1.410247 H 2.097112 13.046489 3.010742 0.124251 H 1.725280 8.993609 2.885756 0.119369 H -0.472947 11.416019 5.455091 0.127200 H -0.324221 7.922158 3.004414 0.113799 H 12.880026 6.456106 3.521762 0.116769 H 12.961826 7.552218 7.271346 0.094509 H 14.441693 9.048413 6.448652 0.174140 H 7.054766 5.218412 3.017071 0.125328 H 6.682941 7.136608 6.589459 0.120087 H 4.484716 8.150515 3.206923 0.127373 H 4.633442 7.775094 7.458034 0.113590 H 2.964693 8.956156 8.468998 0.118603 H 3.046501 11.655337 5.644944 0.093428 H 4.526362 10.194766 4.760548 0.177485 H 12.012433 9.137927 9.793218 0.125358 H 11.640615 11.272610 6.345816 0.119791 H 9.442379 7.836294 7.159017 0.126903 H 9.591117 11.705575 5.358583 0.113147 H 7.922368 11.990566 3.830272 0.118851 H 8.004164 8.195273 2.904741 0.094299 H 9.484026 8.159649 4.611831 0.175151 H 12.775920 14.356339 12.810289 0.124251 H 13.147752 18.409219 12.935275 0.119369 H 15.345979 15.986809 10.365940 0.127200 H 15.197253 19.480670 12.816617 0.113799 H 1.993006 20.946722 12.299269 0.116769 H 1.911206 19.850610 8.549685 0.094509 H 0.431339 18.354415 9.372379 0.174140 H 7.818266 22.184416 12.803960 0.125328 H 8.190091 20.266220 9.231572 0.120087 H 10.388316 19.252313 12.614108 0.127373 H 10.239590 19.627734 8.362997 0.113590 H 11.908339 18.446672 7.352033 0.118603 H 11.826531 15.747491 10.176087 0.093428 H 10.346670 17.208062 11.060483 0.177485 H 2.860599 18.264901 6.027813 0.125358 H 3.232417 16.130218 9.475215 0.119791 H 5.430653 19.566534 8.662014 0.126903 H 5.281915 15.697253 10.462448 0.113147 H 6.950664 15.412262 11.990759 0.118850 H 6.868868 19.207555 12.916290 0.094299 H 5.389006 19.243179 11.209200 0.175151 C 0.735933 12.392657 4.243517 -0.014178 C 1.706843 12.272633 3.262613 -0.131572 C 2.081046 11.026352 2.787349 -0.020487 C 1.429160 9.899547 3.262613 -0.138421 C 0.437130 10.008062 4.239720 0.068724 C 0.128963 11.260645 4.761656 -0.145115 C 0.333917 13.758688 4.695207 0.624345 C 3.199794 10.942774 1.786353 0.664145 C 14.535542 8.817682 4.677962 0.140972 C 14.111512 7.902702 3.744363 -0.165626 C 13.260775 6.875095 4.099387 -0.123393 C 12.825589 6.730408 5.400193 -0.048375 C 13.291264 7.612505 6.342335 -0.029380 C 14.144976 8.646140 5.990475 -0.288813 C 11.848283 5.642241 5.744933 0.671406 C 5.693591 6.612942 2.966918 -0.015649 C 6.664499 5.823466 3.561314 -0.133007 C 7.038703 6.035015 4.878257 -0.018375 C 6.386820 7.010008 5.616466 -0.140677 C 5.394793 7.801950 5.033936 0.069184 C 5.086625 7.627669 3.688199 -0.144507 C 5.291575 6.321103 1.558055 0.626528 C 8.157448 5.209916 5.451136 0.661999 C 4.620208 8.776669 5.845713 0.140047 C 4.196177 8.425638 7.104909 -0.163833 C 3.345442 9.246900 7.817330 -0.126997 C 2.910261 10.445775 7.292230 -0.047445 C 3.375936 10.820646 6.057240 -0.027270 C 4.229645 9.999109 5.338016 -0.293452 C 1.932957 11.288411 8.062239 0.674077 C 10.651256 8.397229 8.610596 -0.015138 C 11.622167 9.306729 8.997104 -0.131956 C 11.996374 10.341461 8.155425 -0.019507 C 11.344491 10.493273 6.941952 -0.139526 C 10.352461 9.592816 6.547375 0.068058 C 10.044290 8.514514 7.371177 -0.143692 C 10.249237 7.323037 9.567768 0.626796 C 13.115122 11.250139 8.583542 0.661848 C 9.577877 9.808477 5.297356 0.140874 C 9.153850 11.074488 4.971759 -0.163543 C 8.303115 11.280832 3.904314 -0.127287 C 7.867930 10.226646 3.128609 -0.048502 C 8.333602 8.969677 3.421456 -0.028417 C 9.187311 8.757579 4.492540 -0.290880 C 6.890627 10.472176 2.013859 0.675046 C 14.137099 15.010171 11.577514 -0.014178 C 13.166189 15.130195 12.558418 -0.131572 C 12.791986 16.376476 13.033682 -0.020487 C 13.443872 17.503281 12.558418 -0.138421 C 14.435902 17.394766 11.581311 0.068724 C 14.744069 16.142183 11.059375 -0.145115 C 14.539115 13.644140 11.125824 0.624345 C 11.673238 16.460054 14.034678 0.664145 C 0.337490 18.585146 11.143069 0.140972 C 0.761520 19.500126 12.076668 -0.165626 C 1.612257 20.527733 11.721644 -0.123393 C 2.047443 20.672420 10.420838 -0.048375 C 1.581768 19.790323 9.478696 -0.029380 C 0.728056 18.756688 9.830556 -0.288813 C 3.024749 21.760587 10.076098 0.671406 C 9.179441 20.789886 12.854113 -0.015649 C 8.208533 21.579362 12.259717 -0.133007 C 7.834329 21.367813 10.942774 -0.018375 C 8.486212 20.392820 10.204565 -0.140677 C 9.478239 19.600878 10.787095 0.069184 C 9.786407 19.775159 12.132832 -0.144507 C 9.581457 21.081725 14.262976 0.626528 C 6.715584 22.192912 10.369895 0.661999 C 10.252824 18.626159 9.975318 0.140047 C 10.676855 18.977190 8.716122 -0.163833 C 11.527590 18.155928 8.003701 -0.126997 C 11.962771 16.957053 8.528801 -0.047445 C 11.497096 16.582182 9.763791 -0.027270 C 10.643387 17.403719 10.483015 -0.293452 C 12.940075 16.114417 7.758792 0.674077 C 4.221776 19.005599 7.210435 -0.015138 C 3.250865 18.096099 6.823927 -0.131956 C 2.876658 17.061367 7.665606 -0.019507 C 3.528541 16.909555 8.879079 -0.139526 C 4.520571 17.810012 9.273656 0.068058 C 4.828742 18.888314 8.449854 -0.143692 C 4.623795 20.079791 6.253263 0.626796 C 1.757910 16.152689 7.237489 0.661848 C 5.295155 17.594351 10.523675 0.140874 C 5.719182 16.328340 10.849272 -0.163543 C 6.569917 16.121996 11.916717 -0.127287 C 7.005102 17.176182 12.692422 -0.048502 C 6.539430 18.433151 12.399575 -0.028417 C 5.685721 18.645249 11.328491 -0.290880 C 7.982405 16.930652 13.807172 0.675046 O -0.270522 13.934613 5.792871 -0.706780 O 0.547347 14.720802 3.910642 -0.660916 O 3.517777 9.818984 1.343206 -0.633320 O 3.720053 12.047656 1.478475 -0.718803 O 11.453403 5.534821 6.913474 -0.631036 O 11.505460 4.922917 4.782223 -0.747401 O 4.687138 7.183745 0.856867 -0.707733 O 5.505001 5.160593 1.117123 -0.661922 O 8.475432 5.388033 6.645940 -0.633114 O 8.677705 4.390845 4.648219 -0.717227 O 1.538081 12.354108 7.570996 -0.632697 O 1.590132 10.814342 9.166547 -0.748420 O 9.644796 6.284470 9.171293 -0.707711 O 10.462663 7.521433 10.793266 -0.662486 O 13.433109 12.195811 7.831885 -0.632920 O 13.635378 10.964326 9.694337 -0.717234 O 6.495748 9.513899 1.336561 -0.632884 O 6.547806 11.665569 1.872261 -0.748878 O 15.143554 13.468215 10.028160 -0.706780 O 14.325685 12.682026 11.910389 -0.660916 O 11.355255 17.583844 14.477825 -0.633320 O 11.152979 15.355172 14.342556 -0.718803 O 3.419629 21.868007 8.907557 -0.631036 O 3.367572 22.479911 11.038808 -0.747402 O 10.185894 20.219083 14.964164 -0.707733 O 9.368031 22.242235 14.703908 -0.661922 O 6.397600 22.014795 9.175091 -0.633114 O 6.195327 23.011983 11.172812 -0.717227 O 13.334951 15.048720 8.250035 -0.632697 O 13.282900 16.588486 6.654484 -0.748420 O 5.228236 21.118358 6.649738 -0.707711 O 4.410369 19.881395 5.027765 -0.662486 O 1.439923 15.207017 7.989146 -0.632920 O 1.237654 16.438502 6.126694 -0.717234 O 8.377284 17.888929 14.484470 -0.632884 O 8.325226 15.737259 13.948770 -0.748879 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 Mg -0.460744 16.038055 5.154017 1.458850 29.241106 0.45773678E+03 0.10916282E+05 10.823548 9.382885 -1.112523 1.799140 0.999772 17.602498 51.202902 0.356089 0.721254 -0.926342 -0.058145 0.111517 -0.105708 0.164290 0.003628 0.077945 -0.107065 -0.086033 -0.113584 -0.145569 0.005076 0.140492 12.665442 11.543231 -2.494504 -1.371293 13.853308 4.455787 12.599788 0.000004 2 Mg 9.454580 14.713031 15.175691 1.459513 29.267854 0.45827562E+03 0.10933173E+05 10.835134 9.392687 -1.117332 1.797914 0.999750 17.599577 51.216504 0.355633 0.721912 -0.926061 -0.058024 -0.147057 -0.043738 0.164029 0.065518 -0.042029 0.096650 -0.103704 -0.166835 -0.145321 0.005060 0.140261 12.679074 11.555654 0.060690 2.848063 9.063747 -1.686280 17.417821 0.000004 3 Mg 4.496931 24.054569 11.312354 1.459190 29.217442 0.45728610E+03 0.10902908E+05 10.818756 9.378965 -1.112359 1.799282 0.999785 17.593906 51.172662 0.356122 0.721362 -0.926302 -0.058010 0.035897 0.149353 0.164195 -0.069280 -0.035810 0.010097 0.081285 0.388287 -0.145342 0.005169 0.140173 12.659786 11.538558 2.432778 -1.473571 16.764388 -2.769476 9.676412 0.000004 4 Mg 15.333776 11.364773 10.667014 1.458850 29.241110 0.45773687E+03 0.10916284E+05 10.823548 9.382886 -1.112523 1.799140 0.999772 17.602500 51.202908 0.356089 0.721254 -0.926342 0.058145 -0.111517 0.105708 0.164290 0.003628 0.077945 -0.107065 -0.086033 -0.113584 -0.145569 0.005076 0.140493 12.665443 11.543232 -2.494503 -1.371293 13.853308 4.455787 12.599789 0.000004 5 Mg 5.418452 12.689797 0.645340 1.459513 29.267864 0.45827582E+03 0.10933179E+05 10.835137 9.392689 -1.117332 1.797914 0.999750 17.599580 51.216516 0.355633 0.721912 -0.926061 0.058024 0.147057 0.043738 0.164029 0.065518 -0.042029 0.096650 -0.103704 -0.166834 -0.145321 0.005060 0.140261 12.679077 11.555656 0.060690 2.848064 9.063749 -1.686281 17.417826 0.000004 6 Mg 10.376101 3.348259 4.508677 1.459190 29.217446 0.45728619E+03 0.10902911E+05 10.818757 9.378966 -1.112359 1.799282 0.999785 17.593907 51.172667 0.356122 0.721362 -0.926302 0.058010 -0.035897 -0.149353 0.164195 -0.069280 -0.035810 0.010097 0.081285 0.388287 -0.145342 0.005169 0.140173 12.659788 11.538560 2.432778 -1.473572 16.764390 -2.769476 9.676413 0.000004 7 Mg 0.000016 13.701414 7.910515 1.410236 25.551121 0.33725603E+03 0.76126348E+04 10.281931 8.277957 -1.101091 1.758989 0.999177 19.777159 60.014535 0.356134 0.761935 -0.894403 0.000000 -0.000000 0.000000 0.000000 0.002604 0.008137 0.021287 0.063352 0.110962 -0.055098 0.010855 0.044242 13.517078 11.990152 0.087433 -1.456920 18.069312 3.023902 10.491771 0.000001 8 Mg 4.957682 9.134279 0.000000 1.410457 25.537611 0.33704039E+03 0.76059738E+04 10.275378 8.273086 -1.098458 1.759848 0.999158 19.768623 59.966693 0.356409 0.761525 -0.894592 -0.000000 -0.000000 -0.000000 0.000000 0.005358 -0.006177 -0.048293 0.016654 -0.029196 -0.055002 0.011052 0.043950 13.507262 11.982065 -1.303915 0.653731 9.761418 1.767101 18.778303 0.000001 9 Mg 9.915334 4.567135 7.910515 1.410247 25.472163 0.33602630E+03 0.75737880E+04 10.241063 8.248273 -1.079008 1.766650 0.999063 19.715822 59.677378 0.357917 0.759249 -0.895686 -0.000000 0.000000 0.000000 0.000000 -0.008453 -0.001382 0.027145 -0.021131 -0.140596 -0.055152 0.010611 0.044541 13.456991 11.940059 1.210902 0.800747 14.936032 -4.765556 13.494882 0.000001 10 H 2.097112 13.046489 3.010742 0.124251 1.086398 0.80389200E+01 0.78473733E+02 1.697634 1.621720 -1.150760 2.341875 0.997052 3.391706 9.257809 0.511439 1.226833 -0.721398 0.013183 0.035375 -0.006379 0.038287 0.006454 0.000247 0.000747 -0.017363 -0.012177 -0.008788 -0.004096 0.012883 1.720012 1.588631 0.147602 -0.259782 1.975713 -0.093251 1.595693 0.000001 11 H 1.725280 8.993609 2.885756 0.119369 1.360791 0.10915977E+02 0.11487825E+03 1.963188 1.878518 -1.240309 2.271009 0.995571 3.752677 10.590129 0.480100 1.212270 -0.724501 0.016483 -0.036905 -0.017283 0.043959 -0.003610 -0.003984 0.006742 -0.023916 -0.025549 -0.012412 -0.006293 0.018704 1.996634 2.005068 -0.193088 -0.309978 2.161297 0.279730 1.823538 0.000000 12 H -0.472947 11.416019 5.455091 0.127200 0.992403 0.71748019E+01 0.69637299E+02 1.735919 1.636584 -1.290862 2.276511 0.994179 3.718259 10.898450 0.450792 1.399904 -0.682330 -0.020200 0.011329 0.029672 0.037641 -0.002828 -0.006982 -0.002903 -0.003560 -0.008484 -0.009931 0.004365 0.005566 1.804303 1.889249 -0.029121 -0.524538 1.622155 0.156335 1.901505 0.000000 13 H -0.324221 7.922158 3.004414 0.113799 0.941047 0.63726792E+01 0.58021960E+02 1.472104 1.389464 -0.813471 2.495184 0.999910 3.067333 7.785176 0.592150 1.136067 -0.743973 0.022124 -0.003832 -0.024327 0.033106 0.007164 -0.009242 0.007918 -0.001232 0.015439 -0.016576 0.004601 0.011975 1.514790 1.531506 0.167928 -0.378624 1.258282 -0.056347 1.754582 0.000000 14 H 12.880026 6.456106 3.521762 0.116769 0.842696 0.56613479E+01 0.50207618E+02 1.386422 1.326970 -0.849626 2.490128 0.999909 2.974559 7.531662 0.592138 1.166363 -0.736665 -0.019906 -0.008208 -0.024433 0.032567 0.005291 0.002145 0.001882 0.011128 0.043617 -0.014979 -0.000084 0.015063 1.399022 1.367241 0.255480 0.118518 1.382815 0.168563 1.447011 0.000000 15 H 12.961826 7.552218 7.271346 0.094509 1.424099 0.11332983E+02 0.12021094E+03 2.003435 1.896802 -1.369474 2.206407 0.994769 3.873603 10.921389 0.485038 1.190504 -0.728873 -0.014093 -0.000196 0.040208 0.042607 0.011139 -0.000417 -0.000241 -0.003408 0.047119 -0.019123 0.003399 0.015724 2.044664 1.911635 0.140282 -0.492320 1.763885 -0.145495 2.458471 0.000001 16 H 14.441693 9.048413 6.448652 0.174140 0.522853 0.31529170E+01 0.24475693E+02 1.062931 1.037373 -0.977490 2.476272 0.999898 2.620798 6.481672 0.616447 1.279936 -0.710325 0.011742 0.010184 0.014822 0.021478 0.006500 0.004550 0.001488 -0.000273 0.013324 -0.009121 0.000369 0.008753 1.076218 1.059605 0.167034 0.044094 1.103404 0.104112 1.065644 0.000000 17 H 7.054766 5.218412 3.017071 0.125328 1.086196 0.80403197E+01 0.78520400E+02 1.700359 1.624190 -1.164163 2.336813 0.996921 3.391607 9.270891 0.509760 1.230358 -0.720609 0.013013 -0.022817 -0.027397 0.037955 -0.003035 -0.005593 0.006091 -0.005506 0.023115 -0.008686 -0.004207 0.012893 1.722840 1.591176 -0.299591 0.002176 1.774377 0.211602 1.802967 0.000001 18 H 6.682941 7.136608 6.589459 0.120087 1.359197 0.10902536E+02 0.11472424E+03 1.963525 1.878877 -1.246726 2.268967 0.995576 3.750182 10.589378 0.479378 1.214229 -0.724065 0.016631 0.003229 0.040459 0.043863 -0.001721 0.005060 0.007254 0.000171 0.046659 -0.012275 -0.006094 0.018369 1.997016 2.005606 -0.172071 0.322157 1.666206 0.006305 2.319237 0.000000 19 H 4.484716 8.150515 3.206923 0.127373 0.991764 0.71701707E+01 0.69595465E+02 1.736762 1.637300 -1.300553 2.273102 0.994135 3.718880 10.907858 0.450087 1.402033 -0.681930 -0.020384 0.019740 -0.024486 0.037480 -0.004583 0.005742 0.003903 -0.001648 -0.002398 -0.009662 0.004238 0.005423 1.805206 1.890211 -0.440089 0.287761 1.697118 -0.199359 1.828288 0.000000 20 H 4.633442 7.775094 7.458034 0.113590 0.942032 0.63792205E+01 0.58086877E+02 1.471847 1.389129 -0.811129 2.495464 0.999908 3.069284 7.786310 0.592989 1.134355 -0.744376 0.022043 -0.019285 0.015509 0.033141 -0.011714 -0.001480 -0.007098 0.000216 0.020213 -0.016705 0.004538 0.012168 1.514572 1.531245 -0.411956 0.044001 1.679219 -0.186825 1.333254 0.000000 21 H 2.964693 8.956156 8.468998 0.118603 0.839090 0.56324054E+01 0.49892701E+02 1.383190 1.324146 -0.850659 2.490784 0.999907 2.967993 7.513469 0.592317 1.167372 -0.736421 -0.019448 -0.016619 0.019050 0.031895 -0.000701 -0.005813 -0.012895 -0.007936 -0.013378 -0.015152 -0.000107 0.015259 1.395723 1.364123 -0.025179 -0.279129 1.282352 -0.111471 1.540695 0.000000 22 H 3.046501 11.655337 5.644944 0.093428 1.432558 0.11413499E+02 0.12127122E+03 2.010564 1.902858 -1.303741 2.227403 0.994586 3.884807 10.959875 0.484554 1.189666 -0.729051 -0.014123 0.034955 -0.020000 0.042677 -0.005937 -0.009417 -0.009617 -0.020543 -0.002813 -0.019333 0.003166 0.016167 2.052233 1.918310 -0.499799 0.125501 2.420891 -0.229606 1.817497 0.000001 23 H 4.526362 10.194766 4.760548 0.177485 0.518708 0.31233840E+01 0.24201309E+02 1.059756 1.034462 -0.979133 2.477457 0.999890 2.610181 6.459736 0.615258 1.284800 -0.709304 0.011488 0.007380 -0.015568 0.020707 0.000725 -0.007797 -0.003551 -0.003720 0.002428 -0.008968 0.000294 0.008674 1.072935 1.056472 -0.045192 -0.165622 0.982309 -0.035417 1.180024 0.000000 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2.008597 0.999308 26.994312 75.247525 0.641705 0.410617 -1.076204 -0.032254 0.007045 0.035490 0.048472 0.001432 0.020388 -0.001712 -0.017286 0.002216 -0.025242 0.008391 0.016850 14.246103 15.852272 -1.083261 -10.096726 11.261723 1.781041 15.624315 -0.000000 55 C 1.429160 9.899547 3.262613 -0.138421 37.483701 0.47970978E+03 0.11559983E+05 9.777709 7.320105 0.016170 1.969111 0.999549 30.211424 87.960198 0.606792 0.418878 -1.062533 0.004955 0.019962 0.001197 0.020602 -0.010202 0.031049 0.014985 -0.005642 -0.013427 -0.040669 0.011665 0.029004 12.254479 14.890096 2.211544 -7.610346 10.147072 -1.007795 11.726270 0.000000 56 C 0.437130 10.008062 4.239720 0.068724 38.925829 0.41517498E+03 0.96027386E+04 10.092762 6.829797 -0.087410 1.986190 0.999239 26.465331 74.290707 0.628531 0.421324 -1.066199 0.005045 0.012823 0.002133 0.013944 0.012837 -0.001651 -0.002600 -0.017616 0.067553 -0.026828 0.003806 0.023022 13.566743 14.826987 5.558585 -6.148534 15.953373 -1.240390 9.919867 -0.000000 57 C 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2.080935 0.995003 28.675328 76.730096 0.678977 0.364599 -1.133408 -0.052103 -0.011725 -0.027277 0.059968 0.038415 -0.079038 0.029964 -0.017824 0.017104 -0.104023 0.027339 0.076684 11.777684 10.324028 2.302815 5.920159 8.818233 3.878142 16.190790 0.000000 177 O 8.325226 15.737259 13.948770 -0.748879 35.690057 0.53961406E+03 0.12942388E+05 8.410804 6.955183 0.611495 2.205786 0.999503 29.399179 76.384552 0.759643 0.336175 -1.161573 -0.033059 0.096345 -0.084362 0.132258 -0.022738 -0.055511 -0.006616 -0.005840 -0.032760 -0.065630 0.010239 0.055392 9.546132 9.436368 -3.308491 3.828789 9.879383 -2.909475 9.322644 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000117 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= 573282 The rms potential error without charges in kcal/mol is= 11.03904 The rms potential error with partial charges in kcal/mol is= 0.93739 The RRMSE value at monopole order= 0.08492 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93651 The RRMSE value at monopole order with cloud penetration is= 0.08484 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36463 The RRMSE value at dipole order= 0.03303 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35530 The RRMSE value at dipole order with cloud penetration= 0.03219 ****************************************************** 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.