108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.817900 0.000000 0.000000 }, { 0.000000 11.288800 0.000000 }, { 0.000000 -0.411745 14.540672 }] Mg 5.706851 8.247326 5.307782 1.344591 Mg 3.840762 8.505832 2.756621 1.331414 Mg 0.797901 8.480001 1.962554 1.344591 Mg 8.749712 8.221495 4.513715 1.331414 Mg 4.111049 2.629729 9.232890 1.344591 Mg 5.977138 2.371223 11.784051 1.331414 Mg 9.019999 2.397054 12.578118 1.344591 Mg 1.068188 2.655560 10.026957 1.331414 Mg 4.908950 -0.205872 7.270336 1.340014 Mg 0.000000 5.644400 0.000000 1.340014 Mg 4.908950 5.438527 7.270336 1.346435 Mg 0.000000 0.000000 0.000000 1.346435 H 4.554524 0.179280 3.435961 0.031729 H 8.664297 10.485376 6.605827 0.028387 H 7.817994 5.529840 7.075491 0.028540 H 7.285864 7.085610 1.926639 0.022994 H 3.345940 8.843041 8.273642 0.025656 H 3.018022 5.759417 3.911441 0.022069 H 9.463474 5.259247 3.834375 0.031729 H 3.755347 6.241952 0.664509 0.028387 H 2.909044 11.197488 0.194845 0.028540 H 2.376914 9.641718 5.343697 0.022994 H 8.254890 7.472541 13.537366 0.025656 H 7.926972 10.967911 3.358895 0.022069 H 5.263376 10.697775 11.104711 0.031729 H 1.153603 0.391679 7.934845 0.028388 H 1.999906 5.347215 7.465181 0.028540 H 2.532036 3.791445 12.614033 0.022994 H 6.471960 2.034014 6.267030 0.025656 H 6.799878 5.117638 10.629231 0.022069 H 0.354426 5.617808 10.706297 0.031729 H 6.062553 4.635103 13.876163 0.028388 H 6.908856 -0.320433 14.345827 0.028540 H 7.440986 1.235337 9.196975 0.022994 H 1.563010 3.404514 1.003306 0.025656 H 1.890928 -0.090856 11.181777 0.022069 C 4.762663 10.958483 4.210106 0.562969 C 7.745341 10.266878 6.508259 0.569513 C 7.636363 6.245502 6.479178 0.567585 C 6.606465 7.461825 2.474241 0.575579 C 3.915379 8.346839 7.697686 0.570750 C 3.626732 6.063534 4.573332 0.567320 C 9.671613 5.768845 3.060230 0.562969 C 2.836391 6.460449 0.762077 0.569513 C 2.727413 10.481825 0.791158 0.567585 C 1.697515 9.265503 4.796095 0.575579 C 8.824329 7.968744 14.113322 0.570750 C 8.535682 10.663794 2.697004 0.567320 C 5.055237 -0.081428 10.330566 0.562969 C 2.072559 0.610177 8.032413 0.569513 C 2.181537 4.631553 8.061494 0.567585 C 3.211435 3.415230 12.066431 0.575579 C 5.902521 2.530216 6.842986 0.570749 C 6.191168 4.813521 9.967340 0.567320 C 0.146287 5.108210 11.480442 0.562969 C 6.981509 4.416606 13.778595 0.569513 C 7.090487 0.395230 13.749514 0.567585 C 8.120385 1.611552 9.744577 0.575579 C 0.993571 2.908311 0.427350 0.570749 C 1.282218 0.213261 11.843668 0.567320 O 4.879104 9.702403 4.065717 -0.692900 O 4.898150 0.283471 5.269976 -0.571732 O 7.446484 9.366778 5.652686 -0.685139 O 6.940274 10.878022 7.219007 -0.574277 O 6.415114 6.606811 6.365179 -0.684204 O 8.603818 6.739087 5.887809 -0.582942 O 6.904045 7.689666 3.688968 -0.689073 O 5.508922 7.685292 1.937835 -0.583561 O 4.655255 9.014041 6.895187 -0.696091 O 3.875125 7.118182 7.792782 -0.577721 O 4.123518 7.218628 4.409023 -0.684074 O 3.859416 5.296121 5.510188 -0.570607 O -0.029846 7.024925 3.204619 -0.692900 O -0.010800 5.155057 2.000360 -0.571732 O 2.537534 7.360549 1.617650 -0.685139 O 2.031324 5.849306 0.051329 -0.574277 O 1.506164 10.120517 0.905157 -0.684204 O 3.694868 9.988241 1.382527 -0.582942 O 1.995095 9.037661 3.581368 -0.689073 O 0.599972 9.042035 5.332501 -0.583561 O 9.564205 7.713287 0.375149 -0.696091 O 8.784075 9.197400 14.018226 -0.577721 O 9.032468 9.508700 2.861313 -0.684074 O 8.768366 0.142407 1.760148 -0.570607 O 4.938796 1.174652 10.474955 -0.692900 O 4.919750 10.593584 9.270696 -0.571731 O 2.371416 1.510277 8.887986 -0.685139 O 2.877626 -0.000967 7.321665 -0.574277 O 3.402786 4.270244 8.175493 -0.684204 O 1.214082 4.137968 8.652863 -0.582942 O 2.913855 3.187389 10.851704 -0.689073 O 4.308978 3.191763 12.602837 -0.583561 O 5.162645 1.863014 7.645485 -0.696091 O 5.942775 3.758873 6.747890 -0.577721 O 5.694382 3.658427 10.131649 -0.684075 O 5.958484 5.580934 9.030484 -0.570607 O 0.029846 3.852130 11.336053 -0.692900 O 0.010800 5.721998 12.540312 -0.571732 O 7.280366 3.516506 12.923022 -0.685139 O 7.786576 5.027749 14.489343 -0.574277 O 8.311736 0.756538 13.635515 -0.684204 O 6.123032 0.888814 13.158145 -0.582942 O 7.822805 1.839394 10.959304 -0.689073 O 9.217928 1.835020 9.208171 -0.583561 O 0.253695 3.163768 14.165523 -0.696091 O 1.033825 1.679655 0.522446 -0.577721 O 0.785432 1.368355 11.679359 -0.684074 O 1.049534 10.734648 12.780524 -0.570607 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 5.706851 8.247326 5.307782 1.344591 22.913133 0.37862609E+03 0.87746476E+04 9.365936 8.557817 -0.902109 1.795443 0.999192 20.969365 63.935949 0.364368 0.725348 -0.907810 0.001350 -0.000491 -0.000434 0.001501 0.004532 0.003260 0.000845 0.005653 0.003436 -0.006029 -0.000673 0.006702 10.087462 10.739872 -0.290950 -0.201689 9.423514 -0.089451 10.099000 0.000007 2 Mg 3.840762 8.505832 2.756621 1.331414 25.453328 0.38788011E+03 0.90299725E+04 9.973740 8.628966 -0.859020 1.806492 0.999166 21.073216 64.083454 0.365482 0.719865 -0.910900 0.000241 -0.000475 -0.000439 0.000690 0.015466 -0.011581 0.002876 0.002201 0.029027 -0.023475 0.005437 0.018038 11.308707 12.933066 -0.410648 2.163272 9.585780 -0.058923 11.407275 0.000004 3 Mg 0.797901 8.480001 1.962554 1.344591 22.913133 0.37862611E+03 0.87746480E+04 9.365936 8.557816 -0.902109 1.795443 0.999192 20.969365 63.935946 0.364368 0.725348 -0.907810 0.001350 0.000491 0.000434 0.001501 -0.004532 -0.003260 0.000845 0.005653 0.003436 -0.006029 -0.000673 0.006702 10.087461 10.739870 0.290950 0.201692 9.423513 -0.089452 10.099000 0.000007 4 Mg 8.749712 8.221495 4.513715 1.331414 25.453327 0.38788004E+03 0.90299706E+04 9.973740 8.628966 -0.859020 1.806492 0.999166 21.073215 64.083450 0.365482 0.719865 -0.910900 0.000241 0.000475 0.000439 0.000690 -0.015466 0.011581 0.002876 0.002201 0.029027 -0.023475 0.005437 0.018038 11.308707 12.933065 0.410647 -2.163273 9.585779 -0.058922 11.407276 0.000004 5 Mg 4.111049 2.629729 9.232890 1.344591 22.913133 0.37862610E+03 0.87746477E+04 9.365936 8.557816 -0.902109 1.795443 0.999192 20.969365 63.935947 0.364368 0.725348 -0.907810 -0.001350 0.000491 0.000434 0.001501 0.004532 0.003260 0.000845 0.005653 0.003437 -0.006029 -0.000673 0.006702 10.087462 10.739871 -0.290950 -0.201689 9.423514 -0.089451 10.099000 0.000007 6 Mg 5.977138 2.371223 11.784051 1.331414 25.453328 0.38788010E+03 0.90299723E+04 9.973741 8.628966 -0.859020 1.806492 0.999166 21.073216 64.083455 0.365482 0.719865 -0.910900 -0.000241 0.000475 0.000439 0.000690 0.015466 -0.011581 0.002876 0.002201 0.029027 -0.023475 0.005437 0.018038 11.308707 12.933066 -0.410648 2.163272 9.585779 -0.058923 11.407275 0.000004 7 Mg 9.019999 2.397054 12.578118 1.344591 22.913132 0.37862610E+03 0.87746479E+04 9.365936 8.557816 -0.902109 1.795443 0.999192 20.969365 63.935947 0.364368 0.725348 -0.907810 -0.001350 -0.000491 -0.000434 0.001501 -0.004532 -0.003260 0.000845 0.005653 0.003436 -0.006029 -0.000673 0.006702 10.087461 10.739870 0.290950 0.201691 9.423512 -0.089452 10.099001 0.000007 8 Mg 1.068188 2.655560 10.026957 1.331414 25.453332 0.38788011E+03 0.90299725E+04 9.973741 8.628966 -0.859020 1.806492 0.999166 21.073217 64.083458 0.365482 0.719865 -0.910900 -0.000241 -0.000475 -0.000439 0.000690 -0.015466 0.011581 0.002876 0.002201 0.029027 -0.023475 0.005437 0.018038 11.308708 12.933067 0.410647 -2.163274 9.585780 -0.058922 11.407278 0.000004 9 Mg 4.908950 -0.205872 7.270336 1.340014 24.501383 0.38053710E+03 0.88194508E+04 9.777563 8.591027 -0.869225 1.806603 0.999149 20.893229 63.456416 0.363360 0.727318 -0.908284 0.000000 0.000000 -0.000000 0.000000 0.014998 0.020675 -0.020739 -0.012043 -0.035179 -0.040025 0.015497 0.024528 10.868158 10.230498 -0.260022 -0.608704 11.833942 1.858627 10.540035 -0.000001 10 Mg 0.000000 5.644400 0.000000 1.340014 24.501388 0.38053715E+03 0.88194523E+04 9.777565 8.591028 -0.869225 1.806602 0.999149 20.893230 63.456421 0.363360 0.727318 -0.908284 0.000000 -0.000000 0.000000 0.000000 -0.014998 -0.020675 -0.020739 -0.012043 -0.035179 -0.040025 0.015497 0.024528 10.868161 10.230500 0.260025 0.608705 11.833942 1.858629 10.540039 -0.000001 11 Mg 4.908950 5.438527 7.270336 1.346435 24.950813 0.37625441E+03 0.86956954E+04 9.908107 8.560762 -0.880009 1.805564 0.999147 20.763861 62.978187 0.362835 0.730423 -0.907303 0.000000 -0.000000 -0.000000 0.000000 0.009503 -0.011813 0.029060 0.041053 -0.017512 -0.044614 0.016972 0.027642 11.160586 10.024751 -0.102878 -0.128540 12.722613 -2.423610 10.734393 -0.000001 12 Mg 0.000000 0.000000 0.000000 1.346435 24.950813 0.37625438E+03 0.86956947E+04 9.908107 8.560762 -0.880009 1.805564 0.999147 20.763860 62.978185 0.362835 0.730423 -0.907303 -0.000000 -0.000000 0.000000 0.000000 -0.009503 0.011813 0.029060 0.041053 -0.017512 -0.044614 0.016972 0.027642 11.160586 10.024754 0.102875 0.128541 12.722611 -2.423610 10.734393 -0.000001 13 H 4.554524 0.179280 3.435961 0.031729 1.314369 0.96731344E+01 0.97062459E+02 1.800531 1.680063 -0.760434 2.485805 0.999555 3.460316 9.007661 0.557836 1.094247 -0.756358 -0.014294 0.041303 -0.049842 0.066291 -0.004496 0.000491 -0.008235 -0.012398 -0.006015 -0.008329 -0.004650 0.012979 1.835308 1.476823 -0.090947 0.240835 1.736860 -0.429988 2.292240 0.000002 14 H 8.664297 10.485376 6.605827 0.028387 1.322287 0.95486842E+01 0.96423268E+02 1.866807 1.710012 -0.887907 2.422749 0.998736 3.655616 9.849701 0.528180 1.148381 -0.740158 0.059854 0.017715 0.012878 0.063735 0.008542 0.004103 -0.000084 0.003139 -0.003568 -0.009073 -0.001083 0.010156 1.932587 2.735426 0.218904 0.094874 1.530334 0.161741 1.532000 0.000000 15 H 7.817994 5.529840 7.075491 0.028540 1.386211 0.10053108E+02 0.10329753E+03 1.958072 1.778094 -1.083762 2.338567 0.996493 3.789405 10.452455 0.505448 1.179343 -0.731937 0.020343 -0.048996 0.040401 0.066683 -0.007865 0.004236 -0.008644 -0.003783 -0.004893 -0.008981 -0.005490 0.014471 2.050542 1.682732 -0.082698 0.078629 2.328931 -0.779724 2.139962 0.000001 16 H 7.285864 7.085610 1.926639 0.022994 1.285708 0.91129504E+01 0.92878512E+02 1.972972 1.771587 -1.197844 2.278771 0.994567 4.094373 11.867192 0.465321 1.291509 -0.703854 0.043982 -0.026022 -0.038629 0.064061 -0.004588 -0.003531 -0.005415 0.002686 -0.000503 -0.009272 0.004222 0.005051 2.096135 2.437101 -0.431009 -0.656727 1.717711 0.403266 2.133594 0.000001 17 H 3.345940 8.843041 8.273642 0.025656 1.449932 0.10821367E+02 0.11244237E+03 1.970096 1.811161 -0.962378 2.388372 0.998011 3.710072 10.051045 0.518555 1.136745 -0.744055 -0.042578 0.026269 0.044759 0.067129 -0.002239 -0.014617 0.000889 0.010868 0.010624 -0.011248 -0.007163 0.018411 2.037825 1.908268 -0.399461 -0.399547 2.237716 0.483183 1.967491 0.000001 18 H 3.018022 5.759417 3.911441 0.022069 1.321151 0.96352352E+01 0.97612994E+02 1.879981 1.729658 -0.694613 2.511709 0.999643 3.637604 9.848660 0.519244 1.164366 -0.736879 -0.042036 -0.026470 -0.039929 0.063734 0.005304 0.005502 0.005942 0.001215 -0.009703 -0.007788 -0.003618 0.011406 1.946329 2.039592 0.224013 0.678868 1.579213 0.175081 2.220180 0.000001 19 H 9.463474 5.259247 3.834375 0.031729 1.314369 0.96731426E+01 0.97062568E+02 1.800532 1.680064 -0.760435 2.485805 0.999555 3.460316 9.007664 0.557836 1.094247 -0.756357 -0.014294 -0.041303 0.049842 0.066291 0.004496 -0.000491 -0.008235 -0.012398 -0.006015 -0.008329 -0.004650 0.012979 1.835309 1.476824 0.090947 -0.240835 1.736862 -0.429989 2.292241 0.000002 20 H 3.755347 6.241952 0.664509 0.028387 1.322287 0.95486857E+01 0.96423288E+02 1.866807 1.710012 -0.887907 2.422749 0.998736 3.655617 9.849704 0.528180 1.148381 -0.740158 0.059854 -0.017715 -0.012878 0.063735 -0.008542 -0.004103 -0.000084 0.003139 -0.003568 -0.009073 -0.001083 0.010156 1.932587 2.735427 -0.218904 -0.094874 1.530334 0.161741 1.532000 0.000000 21 H 2.909044 11.197488 0.194845 0.028540 1.386212 0.10053114E+02 0.10329762E+03 1.958073 1.778094 -1.083762 2.338567 0.996493 3.789405 10.452456 0.505448 1.179343 -0.731937 0.020343 0.048996 -0.040401 0.066683 0.007865 -0.004236 -0.008644 -0.003783 -0.004893 -0.008981 -0.005490 0.014471 2.050543 1.682733 0.082698 -0.078629 2.328932 -0.779724 2.139963 0.000001 22 H 2.376914 9.641718 5.343697 0.022994 1.285708 0.91129494E+01 0.92878502E+02 1.972972 1.771587 -1.197844 2.278771 0.994567 4.094373 11.867193 0.465321 1.291509 -0.703854 0.043982 0.026022 0.038629 0.064061 0.004588 0.003531 -0.005415 0.002686 -0.000503 -0.009272 0.004222 0.005051 2.096135 2.437101 0.431009 0.656727 1.717711 0.403266 2.133594 0.000001 23 H 8.254890 7.472541 13.537366 0.025656 1.449933 0.10821375E+02 0.11244249E+03 1.970097 1.811162 -0.962378 2.388372 0.998011 3.710072 10.051048 0.518555 1.136746 -0.744055 -0.042578 -0.026269 -0.044759 0.067129 0.002239 0.014617 0.000889 0.010868 0.010624 -0.011248 -0.007163 0.018411 2.037827 1.908269 0.399462 0.399548 2.237720 0.483184 1.967492 0.000001 24 H 7.926972 10.967911 3.358895 0.022069 1.321151 0.96352352E+01 0.97612994E+02 1.879981 1.729658 -0.694613 2.511709 0.999643 3.637604 9.848660 0.519244 1.164366 -0.736879 -0.042036 0.026470 0.039929 0.063734 -0.005304 -0.005502 0.005942 0.001215 -0.009703 -0.007788 -0.003618 0.011406 1.946329 2.039592 -0.224013 -0.678868 1.579213 0.175081 2.220180 0.000001 25 H 5.263376 10.697775 11.104711 0.031729 1.314368 0.96731304E+01 0.97062406E+02 1.800530 1.680063 -0.760434 2.485805 0.999555 3.460315 9.007657 0.557837 1.094246 -0.756358 0.014294 -0.041303 0.049842 0.066291 -0.004496 0.000491 -0.008235 -0.012398 -0.006015 -0.008329 -0.004650 0.012979 1.835307 1.476823 -0.090947 0.240835 1.736860 -0.429988 2.292239 0.000002 26 H 1.153603 0.391679 7.934845 0.028388 1.322286 0.95486773E+01 0.96423182E+02 1.866806 1.710011 -0.887906 2.422749 0.998736 3.655615 9.849698 0.528180 1.148381 -0.740158 -0.059854 -0.017715 -0.012878 0.063735 0.008542 0.004103 -0.000084 0.003139 -0.003568 -0.009073 -0.001083 0.010156 1.932586 2.735425 0.218904 0.094874 1.530333 0.161741 1.532000 0.000000 27 H 1.999906 5.347215 7.465181 0.028540 1.386211 0.10053106E+02 0.10329752E+03 1.958072 1.778094 -1.083762 2.338567 0.996493 3.789405 10.452455 0.505448 1.179343 -0.731937 -0.020343 0.048996 -0.040401 0.066683 -0.007865 0.004236 -0.008644 -0.003783 -0.004893 -0.008981 -0.005490 0.014471 2.050542 1.682732 -0.082698 0.078629 2.328931 -0.779724 2.139962 0.000001 28 H 2.532036 3.791445 12.614033 0.022994 1.285708 0.91129495E+01 0.92878503E+02 1.972972 1.771587 -1.197844 2.278771 0.994567 4.094373 11.867193 0.465321 1.291509 -0.703854 -0.043982 0.026022 0.038629 0.064061 -0.004588 -0.003531 -0.005415 0.002686 -0.000503 -0.009272 0.004222 0.005051 2.096135 2.437101 -0.431009 -0.656727 1.717711 0.403266 2.133594 0.000001 29 H 6.471960 2.034014 6.267030 0.025656 1.449933 0.10821371E+02 0.11244244E+03 1.970098 1.811162 -0.962378 2.388372 0.998011 3.710072 10.051051 0.518554 1.136747 -0.744055 0.042578 -0.026269 -0.044759 0.067129 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-0.035740 -0.090791 0.104500 -0.039127 -0.029449 -0.013966 -0.156700 0.102003 -0.111566 0.039543 0.072024 11.097327 10.773265 -0.533624 -1.390346 6.519823 2.146300 15.998892 0.000002 104 O 9.217928 1.835020 9.208171 -0.583561 34.990805 0.50709844E+03 0.11984321E+05 8.448987 6.910491 0.469168 2.202920 0.998117 27.297714 70.582149 0.733885 0.353148 -1.146465 -0.071147 -0.011061 0.007459 0.072387 -0.023697 -0.059183 -0.057584 -0.019422 -0.225523 -0.124644 0.054520 0.070123 9.468579 15.662491 1.700643 -2.191944 5.548455 0.157537 7.194789 -0.000001 105 O 0.253695 3.163768 14.165523 -0.696091 46.186832 0.78413911E+03 0.20767919E+05 10.372272 8.816639 -0.345585 1.909439 0.994152 30.611475 85.158212 0.622102 0.371744 -1.126252 0.047994 -0.057123 0.066614 0.100020 -0.038497 -0.032032 -0.061587 0.093217 0.066839 -0.108056 0.044608 0.063447 11.424236 9.164641 -2.021250 3.228913 13.799641 -0.970539 11.308426 0.000001 106 O 1.033825 1.679655 0.522446 -0.577721 37.857080 0.51688785E+03 0.12280761E+05 8.959008 7.000509 0.400957 2.181545 0.997954 27.320273 70.952003 0.725075 0.355545 -1.143918 0.009562 0.077348 0.009713 0.078540 -0.024904 -0.093798 -0.013965 -0.039445 -0.065194 -0.114430 0.034066 0.080364 10.380401 6.025540 0.220846 0.340076 19.163713 -1.463144 5.951950 -0.000001 107 O 0.785432 1.368355 11.679359 -0.684074 45.822022 0.77127663E+03 0.20299115E+05 10.225725 8.702945 -0.239654 1.946255 0.994295 30.142521 83.003041 0.631954 0.368259 -1.131346 0.041509 -0.087260 0.037717 0.103730 0.010119 0.078355 0.016606 -0.040482 -0.205080 -0.116190 0.040575 0.075615 11.191675 9.456364 -3.133651 -0.714990 15.093031 -3.091320 9.025630 0.000002 108 O 1.049534 10.734648 12.780524 -0.570607 34.008760 0.47211205E+03 0.10951232E+05 8.244907 6.628274 0.416487 2.181975 0.998600 27.020724 69.039645 0.756661 0.348969 -1.150787 0.014313 0.023866 -0.064875 0.070592 0.075275 0.062770 -0.048260 0.022765 0.053672 -0.126951 0.048729 0.078223 9.372515 5.937501 1.005634 -2.081867 9.518213 -5.357432 12.661831 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000137 The total net atomic charge of the unit cell is -0.000002 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= 28488 The rms potential error without charges in kcal/mol is= 3.04210 The rms potential error with partial charges in kcal/mol is= 0.59887 The RRMSE value at monopole order= 0.19686 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.59197 The RRMSE value at monopole order with cloud penetration is= 0.19459 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85025 The RRMSE value at dipole order= 0.27950 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.82844 The RRMSE value at dipole order with cloud penetration= 0.27233 ****************************************************** 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.