76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.363500 0.000000 0.000000 }, { 0.000000 10.363500 0.000000 }, { 0.000000 0.000000 13.832100 }] Gd 1.270565 9.092935 12.103087 2.061928 Gd 9.092935 1.270565 5.187037 2.061927 Gd 1.270565 1.270565 8.645062 2.061929 Gd 9.092935 9.092935 1.729013 2.061927 H 0.667409 4.774464 11.938486 0.131818 H 9.696091 5.589036 5.022436 0.131818 H 5.589036 0.667409 8.480461 0.131818 H 4.774464 9.696091 1.564411 0.131819 H 9.696091 4.774464 1.893614 0.131819 H 0.667409 5.589036 8.809664 0.131819 H 4.774464 0.667409 5.351639 0.131819 H 5.589036 9.696091 12.267689 0.131819 H 0.000000 1.345182 0.000000 0.101255 H 0.000000 9.018318 6.916050 0.101255 H 9.018318 0.000000 10.374075 0.101256 H 1.345182 0.000000 3.458025 0.101256 C 0.745136 2.173226 11.466811 0.662275 C 0.388631 4.318470 12.700634 -0.089779 C 0.367904 2.941161 12.690952 -0.025546 C 9.618364 8.190274 4.550761 0.662274 C 9.974869 6.045030 5.784584 -0.089779 C 9.995596 7.422339 5.774902 -0.025546 C 8.190274 0.745136 8.008786 0.662274 C 6.045030 0.388631 9.242609 -0.089780 C 7.422339 0.367904 9.232927 -0.025545 C 2.173226 9.618364 1.092736 0.662274 C 4.318470 9.974869 2.326559 -0.089780 C 2.941161 9.995596 2.316877 -0.025545 C 9.618364 2.173226 2.365289 0.662275 C 9.974869 4.318470 1.131466 -0.089780 C 9.995596 2.941161 1.141148 -0.025545 C 0.745136 8.190274 9.281339 0.662275 C 0.388631 6.045030 8.047516 -0.089780 C 0.367904 7.422339 8.057198 -0.025545 C 2.173226 0.745136 5.823314 0.662274 C 4.318470 0.388631 4.589491 -0.089781 C 2.941161 0.367904 4.599173 -0.025545 C 8.190274 9.618364 12.739364 0.662274 C 6.045030 9.974869 11.505541 -0.089782 C 7.422339 9.995596 11.515223 -0.025545 C 0.000000 6.494805 0.000000 0.679328 C 0.000000 5.045988 0.000000 -0.020903 C 0.000000 2.275825 0.000000 -0.114612 C 0.000000 3.868695 6.916050 0.679328 C 0.000000 5.317512 6.916050 -0.020903 C 0.000000 8.087675 6.916050 -0.114612 C 3.868695 0.000000 10.374075 0.679328 C 5.317512 0.000000 10.374075 -0.020902 C 8.087675 0.000000 10.374075 -0.114612 C 6.494805 0.000000 3.458025 0.679328 C 5.045988 0.000000 3.458025 -0.020903 C 2.275825 0.000000 3.458025 -0.114612 O 0.853952 7.087598 13.107298 -0.667435 O 0.853952 2.796072 10.382374 -0.635607 O 0.901625 0.951369 11.506924 -0.729224 O 9.509548 3.275902 6.191248 -0.667435 O 9.509548 7.567428 3.466324 -0.635607 O 9.461875 9.412131 4.590874 -0.729224 O 3.275902 0.853952 9.649273 -0.667435 O 7.567428 0.853952 6.924349 -0.635607 O 9.412131 0.901625 8.048899 -0.729224 O 7.087598 9.509548 2.733223 -0.667435 O 2.796072 9.509548 0.008299 -0.635607 O 0.951369 9.461875 1.132849 -0.729224 O 9.509548 7.087598 0.724802 -0.667435 O 9.509548 2.796072 3.449726 -0.635607 O 9.461875 0.951369 2.325176 -0.729224 O 0.853952 3.275902 7.640852 -0.667435 O 0.853952 7.567428 10.365776 -0.635607 O 0.901625 9.412131 9.241226 -0.729224 O 7.087598 0.853952 4.182827 -0.667435 O 2.796072 0.853952 6.907751 -0.635607 O 0.951369 0.901625 5.783201 -0.729224 O 3.275902 9.509548 11.098877 -0.667435 O 7.567428 9.509548 -0.008299 -0.635607 O 9.412131 9.461875 12.699251 -0.729224 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 1.270565 9.092935 12.103087 2.061928 179.147094 0.39561693E+04 0.14375776E+06 21.193010 17.245584 1.393497 2.181365 0.998107 78.472334 191.611949 0.597912 0.281911 -1.318355 0.019433 -0.019433 -0.000000 0.027483 -0.091731 0.010575 0.010575 -0.000000 -0.226174 -0.083089 -0.046337 0.129427 25.490054 23.663714 3.132654 -1.786352 23.663710 -1.786344 29.142737 -0.000049 2 Gd 9.092935 1.270565 5.187037 2.061927 179.147313 0.39561747E+04 0.14375800E+06 21.193030 17.245598 1.393493 2.181364 0.998107 78.472360 191.612071 0.597912 0.281911 -1.318355 -0.019433 0.019433 0.000000 0.027482 -0.091731 -0.010575 -0.010575 0.000000 -0.226173 -0.083089 -0.046337 0.129426 25.490082 23.663734 3.132661 1.786353 23.663737 1.786351 29.142775 -0.000049 3 Gd 1.270565 1.270565 8.645062 2.061929 179.146857 0.39561630E+04 0.14375746E+06 21.192987 17.245567 1.393502 2.181367 0.998107 78.472304 191.611803 0.597913 0.281911 -1.318356 0.019433 0.019433 0.000000 0.027482 0.091731 -0.010575 0.010575 -0.000000 -0.226174 -0.083089 -0.046337 0.129426 25.490026 23.663688 -3.132651 1.786345 23.663686 -1.786348 29.142705 -0.000049 4 Gd 9.092935 9.092935 1.729013 2.061927 179.147153 0.39561711E+04 0.14375784E+06 21.193015 17.245589 1.393495 2.181364 0.998107 78.472344 191.611993 0.597912 0.281911 -1.318355 -0.019433 -0.019433 -0.000000 0.027483 0.091731 0.010575 -0.010575 -0.000000 -0.226174 -0.083089 -0.046337 0.129427 25.490061 23.663712 -3.132655 -1.786349 23.663716 1.786349 29.142754 -0.000049 5 H 0.667409 4.774464 11.938486 0.131818 1.052810 0.75718832E+01 0.73096105E+02 1.686984 1.591407 -1.125185 2.362706 0.996691 3.378727 9.286550 0.505855 1.254266 -0.714680 0.013803 0.020725 -0.034230 0.042329 0.000067 -0.006598 -0.008388 -0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723192 1.329300 0.106375 -0.204667 1.842350 -0.303187 1.997927 0.000002 6 H 9.696091 5.589036 5.022436 0.131818 1.052810 0.75718873E+01 0.73096153E+02 1.686985 1.591407 -1.125186 2.362705 0.996691 3.378728 9.286553 0.505855 1.254266 -0.714680 -0.013803 -0.020725 -0.034230 0.042329 0.000067 0.006598 0.008389 -0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723193 1.329300 0.106375 0.204667 1.842350 0.303187 1.997927 0.000002 7 H 5.589036 0.667409 8.480461 0.131818 1.052808 0.75718729E+01 0.73095980E+02 1.686983 1.591406 -1.125184 2.362706 0.996691 3.378725 9.286543 0.505855 1.254267 -0.714680 -0.020725 0.013803 -0.034230 0.042329 -0.000067 0.008389 -0.006598 0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723191 1.842348 -0.106374 0.303186 1.329299 -0.204667 1.997925 0.000002 8 H 4.774464 9.696091 1.564411 0.131819 1.052808 0.75718665E+01 0.73095894E+02 1.686981 1.591404 -1.125184 2.362706 0.996691 3.378723 9.286532 0.505856 1.254265 -0.714680 0.020725 -0.013803 -0.034230 0.042329 -0.000067 -0.008389 0.006598 0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723189 1.842346 -0.106374 -0.303186 1.329298 0.204666 1.997923 0.000002 9 H 9.696091 4.774464 1.893614 0.131819 1.052807 0.75718619E+01 0.73095844E+02 1.686982 1.591404 -1.125183 2.362707 0.996691 3.378722 9.286531 0.505855 1.254266 -0.714680 -0.013803 0.020725 0.034230 0.042329 -0.000067 -0.006598 0.008389 -0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723189 1.329298 -0.106374 -0.204666 1.842346 0.303186 1.997923 0.000002 10 H 0.667409 5.589036 8.809664 0.131819 1.052807 0.75718638E+01 0.73095864E+02 1.686981 1.591404 -1.125183 2.362707 0.996691 3.378723 9.286533 0.505856 1.254266 -0.714680 0.013803 -0.020725 0.034230 0.042329 -0.000067 0.006598 -0.008388 -0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723189 1.329298 -0.106374 0.204666 1.842346 -0.303186 1.997923 0.000002 11 H 4.774464 0.667409 5.351639 0.131819 1.052806 0.75718485E+01 0.73095687E+02 1.686980 1.591403 -1.125181 2.362708 0.996691 3.378720 9.286526 0.505855 1.254267 -0.714680 0.020725 0.013803 0.034230 0.042329 0.000067 0.008389 0.006598 0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723188 1.842345 0.106374 0.303185 1.329297 0.204666 1.997921 0.000002 12 H 5.589036 9.696091 12.267689 0.131819 1.052807 0.75718617E+01 0.73095845E+02 1.686982 1.591405 -1.125183 2.362707 0.996691 3.378723 9.286536 0.505855 1.254266 -0.714680 -0.020725 -0.013803 0.034230 0.042329 0.000067 -0.008389 -0.006598 0.001026 0.010817 -0.010010 -0.001977 0.011988 1.723189 1.842347 0.106374 -0.303186 1.329298 -0.204666 1.997923 0.000002 13 H 0.000000 1.345182 0.000000 0.101255 1.033683 0.75809947E+01 0.75201066E+02 1.822561 1.708353 -1.557445 2.127289 0.991716 4.193947 12.757637 0.427709 1.443645 -0.671687 -0.000000 -0.031396 -0.000000 0.031396 -0.000000 0.004244 0.000000 -0.002535 -0.000900 -0.004973 0.001418 0.003555 1.893783 1.428902 0.000000 -0.024793 2.563600 -0.000000 1.688846 -0.000003 14 H 0.000000 9.018318 6.916050 0.101255 1.033682 0.75809900E+01 0.75201009E+02 1.822560 1.708353 -1.557445 2.127289 0.991716 4.193946 12.757634 0.427709 1.443645 -0.671687 -0.000000 0.031396 -0.000000 0.031396 -0.000000 -0.004244 -0.000000 -0.002535 -0.000900 -0.004973 0.001418 0.003555 1.893782 1.428901 0.000000 0.024793 2.563600 0.000000 1.688846 -0.000003 15 H 9.018318 0.000000 10.374075 0.101256 1.033682 0.75809896E+01 0.75201008E+02 1.822560 1.708353 -1.557445 2.127289 0.991716 4.193946 12.757636 0.427708 1.443645 -0.671687 0.031396 0.000000 0.000000 0.031396 0.000000 0.000000 0.004244 0.002535 -0.000900 -0.004973 0.001418 0.003555 1.893782 2.563600 -0.000000 0.000000 1.428902 -0.024793 1.688846 -0.000003 16 H 1.345182 0.000000 3.458025 0.101256 1.033683 0.75809952E+01 0.75201074E+02 1.822561 1.708353 -1.557445 2.127289 0.991716 4.193947 12.757638 0.427709 1.443645 -0.671687 -0.031396 -0.000000 0.000000 0.031396 0.000000 -0.000000 -0.004244 0.002535 -0.000900 -0.004973 0.001418 0.003555 1.893783 2.563601 0.000000 -0.000000 1.428902 0.024793 1.688846 -0.000003 17 C 0.745136 2.173226 11.466811 0.662275 22.424754 0.22564233E+03 0.45659950E+04 7.396745 5.375868 -0.086320 2.044442 0.999515 21.484261 59.977232 0.630207 0.480295 -1.012655 0.023737 -0.033373 -0.045114 0.060930 0.033926 0.036133 -0.025917 0.153328 -0.234437 -0.101242 -0.026180 0.127421 8.910022 4.484512 -1.136615 -1.525313 10.510659 2.085415 11.734894 -0.000007 18 C 0.388631 4.318470 12.700634 -0.089779 35.482118 0.41663281E+03 0.97054313E+04 9.483152 6.885496 -0.027747 1.972063 0.999556 28.789094 82.776761 0.616164 0.426725 -1.056181 -0.003054 -0.008966 0.015833 0.018450 0.002676 0.014426 -0.024726 0.087102 -0.018935 -0.054218 0.003688 0.050530 11.569247 5.107434 -0.642876 -1.734496 18.695315 2.855587 10.904994 -0.000031 19 C 0.367904 2.941161 12.690952 -0.025546 37.869037 0.40320231E+03 0.92085490E+04 9.646070 6.586660 0.177178 2.072896 0.999318 26.305141 72.106751 0.664659 0.403496 -1.083556 -0.012634 0.025724 0.033240 0.043889 0.002006 0.005028 -0.014701 0.004757 -0.018768 -0.018970 0.006236 0.012734 12.291089 5.362193 -0.681294 -2.704132 16.174952 3.199409 15.336121 -0.000012 20 C 9.618364 8.190274 4.550761 0.662274 22.424755 0.22564235E+03 0.45659953E+04 7.396744 5.375868 -0.086319 2.044442 0.999515 21.484260 59.977219 0.630207 0.480295 -1.012655 -0.023737 0.033373 -0.045114 0.060930 0.033926 -0.036133 0.025917 0.153328 -0.234437 -0.101242 -0.026180 0.127421 8.910021 4.484511 -1.136615 1.525312 10.510658 -2.085415 11.734893 -0.000007 21 C 9.974869 6.045030 5.784584 -0.089779 35.482107 0.41663263E+03 0.97054261E+04 9.483150 6.885495 -0.027746 1.972063 0.999556 28.789088 82.776739 0.616164 0.426725 -1.056181 0.003054 0.008966 0.015833 0.018450 0.002676 -0.014427 0.024726 0.087102 -0.018935 -0.054218 0.003688 0.050530 11.569245 5.107433 -0.642876 1.734495 18.695312 -2.855586 10.904991 -0.000033 22 C 9.995596 7.422339 5.774902 -0.025546 37.869028 0.40320221E+03 0.92085458E+04 9.646069 6.586659 0.177179 2.072896 0.999318 26.305137 72.106734 0.664660 0.403496 -1.083556 0.012634 -0.025724 0.033240 0.043889 0.002006 -0.005029 0.014702 0.004757 -0.018768 -0.018970 0.006236 0.012734 12.291087 5.362192 -0.681294 2.704131 16.174951 -3.199408 15.336116 -0.000011 23 C 8.190274 0.745136 8.008786 0.662274 22.424766 0.22564245E+03 0.45659982E+04 7.396747 5.375870 -0.086320 2.044442 0.999515 21.484269 59.977262 0.630207 0.480295 -1.012655 0.033373 0.023737 -0.045114 0.060930 -0.033926 0.025917 0.036133 -0.153328 -0.234436 -0.101242 -0.026180 0.127421 8.910026 10.510663 1.136616 -2.085417 4.484514 -1.525314 11.734901 -0.000007 24 C 6.045030 0.388631 9.242609 -0.089780 35.482139 0.41663309E+03 0.97054399E+04 9.483158 6.885500 -0.027747 1.972063 0.999556 28.789100 82.776796 0.616164 0.426725 -1.056180 0.008965 -0.003054 0.015833 0.018450 -0.002676 0.024726 0.014427 -0.087102 -0.018935 -0.054218 0.003688 0.050530 11.569255 18.695328 0.642878 -2.855591 5.107436 -1.734497 10.905001 -0.000031 25 C 7.422339 0.367904 9.232927 -0.025545 37.869020 0.40320209E+03 0.92085427E+04 9.646068 6.586658 0.177179 2.072896 0.999318 26.305133 72.106727 0.664660 0.403496 -1.083555 -0.025724 -0.012634 0.033240 0.043889 -0.002006 0.014701 0.005028 -0.004757 -0.018767 -0.018970 0.006235 0.012734 12.291086 16.174947 0.681294 -3.199410 5.362192 -2.704132 15.336119 -0.000012 26 C 2.173226 9.618364 1.092736 0.662274 22.424754 0.22564236E+03 0.45659953E+04 7.396743 5.375867 -0.086319 2.044442 0.999515 21.484259 59.977210 0.630207 0.480295 -1.012655 -0.033373 -0.023737 -0.045114 0.060930 -0.033926 -0.025917 -0.036133 -0.153329 -0.234437 -0.101242 -0.026180 0.127421 8.910019 10.510656 1.136614 2.085413 4.484511 1.525312 11.734891 -0.000007 27 C 4.318470 9.974869 2.326559 -0.089780 35.482126 0.41663296E+03 0.97054352E+04 9.483152 6.885497 -0.027746 1.972063 0.999556 28.789098 82.776759 0.616164 0.426725 -1.056181 -0.008966 0.003055 0.015833 0.018450 -0.002676 -0.024726 -0.014427 -0.087102 -0.018935 -0.054218 0.003688 0.050530 11.569247 18.695314 0.642877 2.855589 5.107434 1.734495 10.904993 -0.000033 28 C 2.941161 9.995596 2.316877 -0.025545 37.868993 0.40320187E+03 0.92085357E+04 9.646060 6.586655 0.177180 2.072897 0.999318 26.305126 72.106678 0.664660 0.403495 -1.083556 0.025725 0.012634 0.033240 0.043889 -0.002006 -0.014702 -0.005029 -0.004757 -0.018768 -0.018970 0.006236 0.012734 12.291074 16.174933 0.681293 3.199404 5.362188 2.704129 15.336101 -0.000012 29 C 9.618364 2.173226 2.365289 0.662275 22.424758 0.22564237E+03 0.45659959E+04 7.396744 5.375868 -0.086319 2.044442 0.999515 21.484263 59.977232 0.630207 0.480295 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0.095419 -0.021126 0.027649 -0.002602 0.105159 -0.269964 -0.093981 -0.011586 0.105567 12.401516 7.948594 1.912980 -0.769650 19.680210 -1.161088 9.575743 -0.000031 68 O 0.853952 3.275902 7.640852 -0.667435 39.517506 0.56620219E+03 0.13791690E+05 9.213917 7.340367 0.257455 2.108994 0.997023 28.982843 76.744038 0.704636 0.356858 -1.140437 -0.024736 0.073600 -0.032197 0.084056 -0.038533 -0.030882 -0.012163 0.106451 0.165094 -0.096263 0.020914 0.075350 10.876626 7.887958 -3.734726 2.697823 14.896388 -4.308051 9.845531 -0.000019 69 O 0.853952 7.567428 10.365776 -0.635607 35.018789 0.50735637E+03 0.11991386E+05 8.375080 6.868643 0.622293 2.239001 0.998598 27.911143 72.160258 0.743173 0.348707 -1.150152 -0.004904 -0.053181 -0.052216 0.074691 -0.025483 -0.020184 -0.058916 0.083274 0.025561 -0.091693 0.042652 0.049041 9.449087 5.130482 0.129479 0.883322 8.365369 -1.836556 14.851409 -0.000023 70 O 0.901625 9.412131 9.241226 -0.729224 49.190236 0.76823134E+03 0.20249092E+05 10.721285 8.696713 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0.951369 0.901625 5.783201 -0.729224 49.190240 0.76823142E+03 0.20249095E+05 10.721285 8.696713 -0.026895 1.986546 0.996812 31.351185 87.097748 0.629424 0.369190 -1.127834 0.093163 -0.016550 -0.012310 0.095419 0.021126 -0.002602 -0.027649 -0.105159 -0.269965 -0.093981 -0.011586 0.105567 12.401515 19.680210 -1.912980 -1.161088 7.948595 0.769650 9.575741 -0.000031 74 O 3.275902 9.509548 11.098877 -0.667435 39.517521 0.56620242E+03 0.13791697E+05 9.213920 7.340370 0.257456 2.108994 0.997023 28.982844 76.744049 0.704636 0.356858 -1.140437 0.073600 0.024736 -0.032197 0.084056 0.038534 -0.012163 0.030882 -0.106451 0.165095 -0.096263 0.020914 0.075350 10.876630 14.896398 3.734728 -4.308052 7.887960 -2.697823 9.845532 -0.000019 75 O 7.567428 9.509548 -0.008299 -0.635607 35.018792 0.50735641E+03 0.11991387E+05 8.375081 6.868643 0.622293 2.239001 0.998598 27.911144 72.160260 0.743173 0.348707 -1.150152 -0.053180 0.004905 -0.052216 0.074691 0.025483 -0.058916 0.020184 -0.083274 0.025561 -0.091693 0.042652 0.049041 9.449087 8.365368 -0.129479 -1.836557 5.130482 -0.883322 14.851412 -0.000024 76 O 9.412131 9.461875 12.699251 -0.729224 49.190245 0.76823146E+03 0.20249097E+05 10.721287 8.696715 -0.026895 1.986546 0.996812 31.351184 87.097752 0.629423 0.369190 -1.127834 -0.093163 0.016550 -0.012310 0.095419 0.021126 0.002602 0.027649 -0.105159 -0.269964 -0.093981 -0.011586 0.105567 12.401517 19.680214 -1.912981 1.161089 7.948596 -0.769650 9.575743 -0.000031 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001320 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= 105616 The rms potential error without charges in kcal/mol is= 2.10277 The rms potential error with partial charges in kcal/mol is= 0.38474 The RRMSE value at monopole order= 0.18297 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.37946 The RRMSE value at monopole order with cloud penetration is= 0.18046 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.42385 The RRMSE value at dipole order= 0.20157 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.40621 The RRMSE value at dipole order with cloud penetration= 0.19318 ****************************************************** 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.