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-0.757529 O 3.386134 14.666189 7.285319 -0.583100 O 4.794678 16.240191 7.916854 -0.747425 O 7.295574 8.649899 8.959340 -0.312982 O 7.078183 10.612660 9.400509 -0.336222 O -1.867881 13.006850 5.671731 -0.327948 O 9.388575 13.322124 5.517624 -0.323519 O 7.408702 10.441985 5.278910 -0.319022 O 5.382953 10.472801 5.692883 -0.322575 O 10.066696 13.390868 8.711561 -0.371990 O 8.932084 14.241872 10.032044 -0.304137 O 2.539401 6.599429 20.363236 -0.658537 O 2.718196 4.413843 20.127544 -0.612682 O 0.419933 6.485646 9.195033 -0.737286 O 11.852484 5.302774 9.633180 -0.571391 O -0.010695 9.007842 16.978932 -0.320725 O -0.323175 8.254028 15.048066 -0.335364 O 1.661769 3.577061 14.135513 -0.375583 O 1.619441 2.479527 15.794426 -0.305993 O 2.953179 7.184939 14.700570 -0.338079 O 3.499081 7.303463 12.739487 -0.337885 O 11.782285 4.854753 15.758165 -0.315287 O 11.068889 3.778553 14.066014 -0.325669 O -0.292851 6.101628 4.931414 -0.625454 O 11.134973 4.942461 5.287975 -0.682356 O 9.113603 5.741314 24.345837 -0.676921 O 8.877728 7.879491 24.669159 -0.606454 O 0.491943 8.007497 0.613405 -0.412629 O -0.204179 7.052192 29.089906 -0.221953 O 8.024688 4.416213 1.707260 -0.337059 O 8.474364 4.899792 29.875548 -0.306459 O 9.869224 8.287215 0.562036 -0.346348 O 9.935878 9.595722 29.138253 -0.297120 O 11.665887 3.605507 29.534096 -0.319787 O 11.796315 3.261787 27.488405 -0.334790 O 5.079225 3.278380 21.901282 -0.556531 O 6.572990 4.833418 22.421014 -0.757529 O -1.828011 20.891082 22.393819 -0.583100 O 10.070445 19.317080 23.025354 -0.747425 O 10.966467 3.202525 24.067840 -0.312982 O 11.183858 1.239763 24.509009 -0.336222 O 3.426004 22.550421 20.780231 -0.327947 O 5.476548 22.235146 20.626124 -0.323519 O 10.853339 1.410438 20.387410 -0.319022 O 12.879088 1.379622 20.801383 -0.322575 O 4.798427 22.166402 23.820061 -0.371990 O 5.933039 21.315398 25.140544 -0.304137 O 2.415640 5.252994 5.254736 -0.658537 O 2.236845 7.438581 5.019044 -0.612682 O 4.535108 5.366777 24.303533 -0.737286 O 6.409557 6.549649 24.741680 -0.571391 O 4.965736 2.844582 1.870432 -0.320725 O 5.278216 3.598396 30.156566 -0.335364 O 3.293272 8.275362 29.244013 -0.375583 O 3.335600 9.372897 0.685926 -0.305993 O 2.001862 4.667484 29.809071 -0.338079 O 1.455960 4.548960 27.847987 -0.337885 O 6.479756 6.997671 0.649666 -0.315287 O 7.193152 8.073871 29.174513 -0.325669 O 5.247892 5.750796 20.039914 -0.625454 O 7.127068 6.909963 20.396475 -0.682356 O 9.148438 6.111110 9.237337 -0.676921 O 9.384313 3.972932 9.560659 -0.606454 O 4.463098 3.844926 15.721905 -0.412628 O 5.159220 4.800232 13.981406 -0.221953 O 10.237353 7.436211 16.815760 -0.337059 O 9.787677 6.952632 14.767048 -0.306460 O 8.392817 3.565209 15.670536 -0.346348 O 8.326163 2.256701 14.029753 -0.297120 O 6.596154 8.246916 14.425596 -0.319787 O 6.465726 8.590637 12.379905 -0.334790 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 Gd 8.896395 17.296242 23.305466 2.022417 132.383565 0.29689832E+04 0.10119674E+06 17.699736 15.043286 1.752074 2.278181 0.997636 78.982014 191.575822 0.628693 0.285831 -1.303660 -0.004533 -0.000079 -0.026655 0.027038 0.061261 0.196122 0.028973 0.039391 -0.188788 -0.211007 -0.008607 0.219613 21.813795 19.213298 -1.949813 -6.320787 15.910467 0.625204 30.317621 -0.000000 2 Gd -0.663444 18.731570 22.618935 2.038626 126.532316 0.28305068E+04 0.95244073E+05 17.083211 14.624219 2.016430 2.358512 0.998482 78.163211 187.809932 0.642421 0.283343 -1.307713 0.018303 -0.003386 0.030997 0.036156 0.078918 0.197685 0.030533 0.044812 -0.204232 -0.215379 -0.016513 0.231892 20.788698 18.664763 -1.821632 -5.581035 15.536502 0.820126 28.164829 0.000000 3 Gd 5.968728 18.261029 8.196966 2.022417 132.383555 0.29689831E+04 0.10119674E+06 17.699735 15.043285 1.752074 2.278181 0.997636 78.982013 191.575818 0.628693 0.285831 -1.303660 0.004533 0.000079 -0.026655 0.027038 0.061261 -0.196122 -0.028973 0.039391 -0.188788 -0.211007 -0.008607 0.219613 21.813793 19.213298 -1.949812 6.320787 15.910465 -0.625206 30.317616 -0.000000 4 Gd 2.221567 16.825700 7.510435 2.038626 126.532314 0.28305069E+04 0.95244076E+05 17.083211 14.624219 2.016430 2.358512 0.998482 78.163211 187.809931 0.642421 0.283343 -1.307713 -0.018303 0.003386 0.030997 0.036156 0.078918 -0.197685 -0.030533 0.044812 -0.204232 -0.215379 -0.016513 0.231892 20.788698 18.664764 -1.821635 5.581036 15.536501 -0.820128 28.164828 0.000000 5 Gd 1.013687 6.408605 6.911534 2.022417 132.383558 0.29689830E+04 0.10119674E+06 17.699736 15.043285 1.752074 2.278181 0.997636 78.982013 191.575817 0.628693 0.285831 -1.303660 0.004533 0.000079 0.026655 0.027038 0.061261 0.196122 0.028973 0.039391 -0.188788 -0.211007 -0.008607 0.219613 21.813794 19.213296 -1.949813 -6.320786 15.910466 0.625204 30.317620 -0.000000 6 Gd 10.573526 4.973277 7.598065 2.038626 126.532323 0.28305069E+04 0.95244080E+05 17.083211 14.624219 2.016430 2.358512 0.998482 78.163211 187.809934 0.642421 0.283343 -1.307713 -0.018303 0.003386 -0.030997 0.036156 0.078918 0.197685 0.030533 0.044812 -0.204232 -0.215379 -0.016513 0.231892 20.788699 18.664764 -1.821633 -5.581035 15.536503 0.820126 28.164830 0.000000 7 Gd 3.941354 5.443818 22.020034 2.022417 132.383562 0.29689831E+04 0.10119674E+06 17.699736 15.043285 1.752074 2.278181 0.997636 78.982014 191.575820 0.628693 0.285831 -1.303660 -0.004533 -0.000079 0.026655 0.027038 0.061261 -0.196122 -0.028973 0.039391 -0.188788 -0.211007 -0.008607 0.219613 21.813794 19.213299 -1.949812 6.320788 15.910466 -0.625206 30.317619 -0.000000 8 Gd 7.688515 6.879147 22.706565 2.038626 126.532321 0.28305070E+04 0.95244084E+05 17.083211 14.624219 2.016429 2.358512 0.998482 78.163212 187.809936 0.642421 0.283343 -1.307713 0.018303 -0.003386 -0.030997 0.036156 0.078918 -0.197685 -0.030533 0.044812 -0.204232 -0.215379 -0.016513 0.231892 20.788699 18.664765 -1.821635 5.581037 15.536502 -0.820128 28.164829 0.000000 9 H 0.176053 15.486377 21.834804 0.141565 1.062940 0.73826868E+01 0.71796216E+02 1.777255 1.626518 -1.479532 2.190792 0.993022 3.682821 10.624211 0.468689 1.343800 -0.692917 -0.000813 0.032284 -0.023363 0.039859 -0.001218 0.001499 -0.006252 -0.004632 0.017858 -0.005594 -0.004365 0.009959 1.888365 1.539626 -0.054381 -0.120587 2.423981 -0.559532 1.701489 0.000000 10 H 11.315987 13.021072 24.098057 0.154271 1.043515 0.74197745E+01 0.70397026E+02 1.608805 1.523971 -1.143835 2.365487 0.997680 3.098314 8.111003 0.549982 1.173800 -0.735587 -0.038424 -0.003959 0.020149 0.043566 0.001468 -0.009826 0.001036 0.025280 0.015147 -0.015403 -0.002336 0.017738 1.645308 1.907999 0.023636 -0.357844 1.539495 -0.117728 1.488429 -0.000000 11 H 5.101451 10.942157 23.983233 0.157200 1.016660 0.72046010E+01 0.67819403E+02 1.579858 1.501450 -1.026705 2.422864 0.998483 3.044943 7.926575 0.554522 1.173392 -0.736031 0.039216 0.004148 0.023204 0.045755 0.001619 0.010777 -0.000235 0.023016 0.016595 -0.014452 -0.003616 0.018068 1.610746 1.862940 -0.001365 0.346010 1.473143 0.117295 1.496156 -0.000000 12 H 3.043932 8.668863 21.357376 0.142145 1.087494 0.75753762E+01 0.74093863E+02 1.800690 1.644930 -1.482505 2.190361 0.993108 3.684755 10.635770 0.467526 1.339437 -0.693970 0.003284 -0.029100 -0.028355 0.040762 0.001162 -0.009441 0.010453 0.007246 0.000603 -0.015220 0.001352 0.013868 1.917327 1.567408 -0.114068 0.087910 2.348987 0.633640 1.835585 0.000000 13 H 8.790343 16.159594 11.790673 0.143235 1.065937 0.75200265E+01 0.73148424E+02 1.752676 1.622504 -1.432226 2.218453 0.993410 3.585654 10.198081 0.479664 1.312754 -0.700038 0.000558 -0.027949 -0.029396 0.040566 0.004808 -0.004622 0.005858 0.001602 0.006763 -0.010399 0.003732 0.006667 1.828705 1.424006 -0.132122 0.056847 2.015223 0.528686 2.046886 -0.000000 14 H 7.621208 19.907331 12.452426 0.146168 1.153279 0.87199263E+01 0.87200502E+02 1.807281 1.721213 -1.231197 2.321112 0.995657 3.390698 9.484428 0.480742 1.274054 -0.711907 -0.018236 0.036272 -0.020755 0.045595 -0.012045 0.002095 -0.010378 -0.008470 -0.018797 -0.013818 -0.005794 0.019611 1.839399 1.651735 -0.243631 0.177443 2.059284 -0.204704 1.807178 -0.000000 15 H 8.285231 16.759327 18.930950 0.136733 1.182732 0.87983344E+01 0.87550548E+02 1.773094 1.677103 -1.334720 2.256910 0.995783 3.423341 9.330566 0.513449 1.198810 -0.728035 -0.017880 -0.018088 0.028731 0.038372 0.002425 -0.010642 -0.007589 -0.014233 -0.000261 -0.015094 0.000030 0.015064 1.802720 1.839437 0.274175 -0.219462 1.513971 -0.243900 2.054751 0.000000 16 H -1.661192 18.705495 18.142287 0.135324 1.010179 0.72490016E+01 0.69867978E+02 1.694722 1.596383 -1.309727 2.270054 0.995453 3.540716 10.024144 0.482036 1.318339 -0.699296 0.029996 0.016164 0.018310 0.038682 0.003145 0.006879 0.010308 0.006059 -0.017451 -0.014359 0.000594 0.013765 1.747661 2.160714 0.314707 0.241206 1.389458 0.062825 1.692811 -0.000000 17 H 9.878826 17.181273 27.721076 0.141036 0.990995 0.70154126E+01 0.67215983E+02 1.687278 1.580969 -1.332366 2.263949 0.994907 3.538248 10.060995 0.478478 1.336057 -0.695402 -0.032388 -0.014118 -0.018500 0.039882 0.001816 0.007455 0.008879 0.010186 -0.016371 -0.013964 0.000679 0.013285 1.747495 2.211587 0.253014 0.286219 1.338582 0.026353 1.692316 -0.000000 18 H 0.077699 18.930691 27.023063 0.141279 1.161141 0.85978763E+01 0.85058793E+02 1.750836 1.657502 -1.334107 2.259022 0.995940 3.390623 9.212563 0.516690 1.198252 -0.728167 0.021578 0.017267 -0.028055 0.039381 0.001185 -0.012186 -0.006103 -0.009500 -0.003132 -0.015428 0.002057 0.013371 1.777270 1.868236 0.265315 -0.209138 1.484238 -0.232164 1.979336 0.000000 19 H 0.555920 15.277774 3.088177 0.155068 1.140683 0.85325320E+01 0.84925308E+02 1.801882 1.709904 -1.199243 2.342533 0.996372 3.336512 9.332749 0.478906 1.284982 -0.709879 0.016453 -0.038004 0.017741 0.045052 -0.012470 0.000752 -0.010866 -0.011207 -0.022778 -0.015393 -0.005384 0.020776 1.835938 1.609514 -0.218049 0.129275 2.149482 -0.194968 1.748817 -0.000000 20 H -0.501380 19.006546 4.015839 0.144741 1.022092 0.71481973E+01 0.68424201E+02 1.684428 1.566652 -1.402667 2.229581 0.994914 3.469886 9.682515 0.496950 1.287597 -0.705812 -0.000044 0.024074 0.030543 0.038890 0.009813 -0.004089 0.005509 -0.006458 0.007283 -0.014154 0.004258 0.009896 1.753727 1.368587 -0.107967 0.068610 1.868363 0.506264 2.024232 -0.000000 21 H 1.382070 20.070894 6.726304 0.141565 1.062940 0.73826870E+01 0.71796218E+02 1.777255 1.626518 -1.479532 2.190792 0.993022 3.682821 10.624211 0.468689 1.343800 -0.692917 0.000813 -0.032284 -0.023363 0.039859 -0.001218 -0.001499 0.006252 -0.004632 0.017858 -0.005594 -0.004365 0.009959 1.888365 1.539626 -0.054381 0.120586 2.423981 0.559532 1.701489 0.000000 22 H 3.549136 22.536198 8.989557 0.154271 1.043515 0.74197744E+01 0.70397024E+02 1.608805 1.523971 -1.143835 2.365487 0.997680 3.098314 8.111003 0.549982 1.173800 -0.735587 0.038424 0.003959 0.020149 0.043566 0.001468 0.009826 -0.001036 0.025280 0.015147 -0.015403 -0.002336 0.017738 1.645308 1.907999 0.023636 0.357844 1.539495 0.117728 1.488429 -0.000000 23 H -0.146410 0.910266 8.874733 0.157200 1.016660 0.72046010E+01 0.67819403E+02 1.579858 1.501450 -1.026705 2.422864 0.998483 3.044943 7.926575 0.554522 1.173392 -0.736031 -0.039216 -0.004148 0.023204 0.045755 0.001619 -0.010777 0.000235 0.023016 0.016595 -0.014452 -0.003616 0.018068 1.610746 1.862940 -0.001365 -0.346010 1.473143 -0.117295 1.496156 -0.000000 24 H 1.911109 3.183561 6.248876 0.142145 1.087495 0.75753815E+01 0.74093927E+02 1.800691 1.644931 -1.482505 2.190361 0.993108 3.684755 10.635770 0.467526 1.339436 -0.693970 -0.003284 0.029100 -0.028355 0.040762 0.001162 0.009441 -0.010453 0.007246 0.000603 -0.015220 0.001352 0.013868 1.917327 1.567409 -0.114069 -0.087910 2.348988 -0.633640 1.835585 0.000000 25 H 6.074780 19.397676 26.899173 0.143235 1.065937 0.75200261E+01 0.73148421E+02 1.752676 1.622504 -1.432226 2.218453 0.993410 3.585654 10.198082 0.479664 1.312754 -0.700038 -0.000558 0.027949 -0.029396 0.040566 0.004808 0.004622 -0.005858 0.001602 0.006763 -0.010399 0.003732 0.006667 1.828705 1.424006 -0.132122 -0.056847 2.015223 -0.528686 2.046886 -0.000000 26 H 7.243915 15.649940 27.560926 0.146168 1.153280 0.87199288E+01 0.87200528E+02 1.807281 1.721213 -1.231197 2.321112 0.995657 3.390699 9.484429 0.480742 1.274053 -0.711907 0.018236 -0.036272 -0.020755 0.045595 -0.012045 -0.002095 0.010378 -0.008470 -0.018797 -0.013818 -0.005794 0.019611 1.839399 1.651735 -0.243631 -0.177443 2.059284 0.204704 1.807178 -0.000000 27 H 6.579892 18.797944 3.822450 0.136733 1.182733 0.87983381E+01 0.87550596E+02 1.773095 1.677103 -1.334720 2.256910 0.995783 3.423341 9.330567 0.513449 1.198810 -0.728035 0.017880 0.018088 0.028731 0.038372 0.002425 0.010642 0.007589 -0.014233 -0.000261 -0.015094 0.000030 0.015064 1.802721 1.839438 0.274175 0.219462 1.513972 0.243901 2.054752 0.000000 28 H 3.219315 16.851776 3.033787 0.135324 1.010178 0.72489979E+01 0.69867935E+02 1.694722 1.596382 -1.309727 2.270055 0.995453 3.540716 10.024144 0.482036 1.318339 -0.699296 -0.029996 -0.016164 0.018310 0.038682 0.003145 -0.006879 -0.010308 0.006059 -0.017451 -0.014359 0.000594 0.013765 1.747661 2.160714 0.314707 -0.241206 1.389458 -0.062825 1.692810 -0.000000 29 H 4.986297 18.375997 12.612576 0.141036 0.990995 0.70154106E+01 0.67215961E+02 1.687278 1.580969 -1.332366 2.263949 0.994907 3.538248 10.060995 0.478478 1.336057 -0.695402 0.032388 0.014118 -0.018500 0.039882 0.001816 -0.007455 -0.008879 0.010186 -0.016371 -0.013964 0.000679 0.013285 1.747495 2.211587 0.253013 -0.286220 1.338581 -0.026353 1.692316 -0.000000 30 H 1.480424 16.626580 11.914563 0.141279 1.161141 0.85978738E+01 0.85058768E+02 1.750837 1.657502 -1.334106 2.259022 0.995940 3.390622 9.212562 0.516690 1.198253 -0.728167 -0.021578 -0.017267 -0.028055 0.039381 0.001185 0.012186 0.006103 -0.009500 -0.003132 -0.015428 0.002057 0.013371 1.777271 1.868237 0.265316 0.209138 1.484238 0.232164 1.979337 0.000000 31 H 1.002203 20.279497 18.196677 0.155068 1.140683 0.85325317E+01 0.84925305E+02 1.801882 1.709904 -1.199243 2.342533 0.996372 3.336512 9.332749 0.478906 1.284982 -0.709879 -0.016453 0.038004 0.017741 0.045052 -0.012470 -0.000752 0.010866 -0.011207 -0.022778 -0.015393 -0.005384 0.020776 1.835938 1.609514 -0.218049 -0.129275 2.149482 0.194968 1.748817 -0.000000 32 H 2.059503 16.550724 19.124339 0.144741 1.022092 0.71482025E+01 0.68424259E+02 1.684429 1.566652 -1.402667 2.229581 0.994914 3.469886 9.682514 0.496951 1.287596 -0.705812 0.000044 -0.024074 0.030543 0.038890 0.009813 0.004089 -0.005509 -0.006458 0.007283 -0.014154 0.004258 0.009896 1.753727 1.368587 -0.107967 -0.068610 1.868364 -0.506264 2.024231 -0.000000 33 H 9.734029 8.218470 8.382196 0.141565 1.062940 0.73826868E+01 0.71796216E+02 1.777255 1.626518 -1.479532 2.190792 0.993022 3.682821 10.624211 0.468689 1.343800 -0.692917 0.000813 -0.032284 0.023363 0.039859 -0.001218 0.001500 -0.006252 -0.004632 0.017858 -0.005594 -0.004365 0.009959 1.888365 1.539626 -0.054381 -0.120587 2.423981 -0.559532 1.701489 0.000000 34 H -1.405905 10.683775 6.118943 0.154271 1.043515 0.74197746E+01 0.70397026E+02 1.608805 1.523971 -1.143835 2.365487 0.997680 3.098314 8.111003 0.549982 1.173800 -0.735587 0.038424 0.003959 -0.020149 0.043566 0.001468 -0.009826 0.001036 0.025280 0.015147 -0.015403 -0.002336 0.017738 1.645308 1.907999 0.023636 -0.357844 1.539495 -0.117728 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62.816674 0.756690 0.369477 -1.127564 0.006770 -0.025207 -0.033984 0.042850 0.013921 0.005693 0.062493 0.208289 0.305804 -0.170176 0.052676 0.117501 6.527667 4.952481 -0.301469 0.034233 5.256135 0.267329 9.374386 -0.000002 414 O 8.326163 2.256701 14.029753 -0.297120 20.617702 0.27826407E+03 0.56689700E+04 5.862224 5.091784 0.895462 2.399737 0.999256 23.302973 56.231441 0.860488 0.349393 -1.147723 0.013601 0.036470 0.035550 0.052715 0.007953 -0.039166 0.099004 0.025372 -0.384372 -0.177990 0.078435 0.099555 6.245260 4.156205 0.197940 -0.031891 9.922022 1.256957 4.657552 -0.000001 415 O 6.596154 8.246916 14.425596 -0.319787 21.497415 0.32389148E+03 0.68832011E+04 6.132087 5.628699 0.591113 2.296482 0.996958 24.087316 60.200264 0.785719 0.366816 -1.129003 -0.005909 -0.002291 -0.056718 0.057071 0.092966 -0.041418 0.055129 0.091716 0.227791 -0.161509 0.064620 0.096889 6.200132 4.838769 -0.650212 -1.003390 5.223928 0.698787 8.537700 0.000003 416 O 6.465726 8.590637 12.379905 -0.334790 24.131553 0.33641735E+03 0.71956072E+04 6.594356 5.680208 0.659908 2.306131 0.998281 24.338442 60.420579 0.796225 0.359651 -1.138042 -0.005326 -0.029240 0.044781 0.053746 0.066074 0.081970 -0.106035 0.089145 0.000725 -0.178534 0.069039 0.109495 7.023481 5.449637 -1.402698 1.037531 7.395651 -3.199203 8.225157 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000008 The total net atomic charge of the unit cell is 0.000006 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= 706920 The rms potential error without charges in kcal/mol is= 12.12264 The rms potential error with partial charges in kcal/mol is= 2.31497 The RRMSE value at monopole order= 0.19096 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.31737 The RRMSE value at monopole order with cloud penetration is= 0.19116 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.87399 The RRMSE value at dipole order= 0.07210 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.86216 The RRMSE value at dipole order with cloud penetration= 0.07112 ****************************************************** 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.