124 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.592000 0.000000 0.000000 }, { 0.000000 14.082000 0.000000 }, { -6.795966 -2.474188 14.622148 }] Tb 2.795139 12.578800 5.430812 2.042863 Tb -4.000852 6.070012 9.191336 2.042886 Tb 4.000895 -0.970988 9.191336 2.042863 Tb 10.796886 5.537800 5.430812 2.042886 H 0.634762 8.787778 6.837316 0.128534 H -0.400941 6.454208 9.934287 0.138387 H 2.462894 9.275965 10.343707 0.131406 H 7.131723 8.361281 0.070186 0.103721 H 4.012391 6.684951 13.896889 0.107110 H 11.432234 8.292443 1.292598 0.117176 H 7.733853 7.290664 2.003234 0.119554 H 7.430765 9.861034 7.784832 0.128143 H 6.395047 12.194604 4.687861 0.136891 H 9.258880 9.372847 4.278441 0.129967 H 0.335756 10.287531 14.551962 0.104625 H 10.808360 11.963861 0.725259 0.108249 H 4.636262 10.356369 13.329550 0.118139 H 0.937877 11.358148 12.618914 0.120346 H 6.161272 2.820034 7.784832 0.128534 H 7.196975 5.153604 4.687861 0.138387 H 4.333140 2.331847 4.278441 0.131406 H -0.335689 3.246531 14.551962 0.103721 H 2.783643 4.922861 0.725259 0.107110 H -4.636200 3.315369 13.329550 0.117177 H -0.937819 4.317148 12.618914 0.119554 H -0.634731 1.746778 6.837316 0.128143 H 0.400987 -0.586792 9.934287 0.136891 H -2.462846 2.234965 10.343707 0.129967 H 6.460278 1.320281 0.070186 0.104625 H -4.012326 -0.356049 13.896889 0.108249 H 2.159772 1.251443 1.292598 0.118139 H 5.858157 0.249664 2.003234 0.120346 C 9.657120 7.543537 1.748809 -0.004091 C 1.637856 9.222837 8.518863 -0.019188 C -0.063863 7.536694 8.255665 -0.018985 C 2.443860 10.397935 7.957373 0.682004 C 10.078475 6.783385 3.012162 0.596092 C 1.705826 6.885816 12.768060 -0.092232 C 0.724472 8.554682 7.732192 -0.122938 C 0.126428 7.127640 9.574583 -0.165618 C 1.133597 7.750732 10.361254 0.158968 C 1.843098 8.824287 9.817310 -0.140683 C 1.410877 7.296044 11.691870 -0.109592 C 8.036950 8.279753 0.269048 -0.139430 C 2.119025 6.311623 14.022640 0.165921 C 3.364054 6.296276 14.437909 -0.139229 C 10.552831 8.210469 1.003079 -0.104509 C 8.386267 7.643373 1.441744 -0.103541 C -1.076469 6.796571 7.378336 0.655711 C 2.861146 11.105275 12.873339 -0.005463 C 8.433850 9.425975 6.103285 -0.020549 C 6.732132 11.112118 6.366483 -0.023025 C 9.239857 8.250877 6.664775 0.679607 C 3.282495 11.865427 11.609986 0.594771 C 8.501800 11.762996 1.854088 -0.095718 C 7.520470 10.094130 6.889956 -0.118842 C 6.922417 11.521172 5.047565 -0.161944 C 7.929583 10.898080 4.260894 0.156209 C 8.639086 9.824525 4.804838 -0.138797 C 8.206856 11.352768 2.930278 -0.104957 C 1.240983 10.369059 14.353100 -0.140537 C 8.914994 12.337189 0.599508 0.165860 C 10.160020 12.352536 0.184239 -0.141351 C 3.756860 10.438343 13.619069 -0.104305 C 1.590295 11.005439 13.180404 -0.102522 C 5.719530 11.852241 7.243812 0.658062 C -2.861086 4.064275 12.873339 -0.004091 C 5.158178 2.384975 6.103285 -0.019188 C 6.859897 4.071118 6.366483 -0.018985 C 4.352174 1.209877 6.664775 0.682004 C -3.282441 4.824427 11.609986 0.596092 C 5.090208 4.721996 1.854088 -0.092232 C 6.071562 3.053130 6.889956 -0.122938 C 6.669606 4.480172 5.047565 -0.165618 C 5.662437 3.857080 4.260894 0.158968 C 4.952936 2.783525 4.804838 -0.140684 C 5.385157 4.311768 2.930278 -0.109592 C -1.240916 3.328059 14.353100 -0.139430 C 4.677009 5.296189 0.599508 0.165921 C 3.431980 5.311536 0.184239 -0.139229 C -3.756797 3.397343 13.619069 -0.104509 C -1.590233 3.964439 13.180404 -0.103541 C 7.872503 4.811241 7.243812 0.655711 C 3.934888 0.502537 1.748809 -0.005463 C -1.637816 2.181837 8.518863 -0.020549 C 0.063902 0.495694 8.255665 -0.023025 C -2.443823 3.356935 7.957373 0.679607 C 3.513539 -0.257615 3.012162 0.594771 C -1.705766 -0.155184 12.768060 -0.095718 C -0.724436 1.513682 7.732192 -0.118842 C -0.126383 0.086640 9.574583 -0.161944 C -1.133549 0.709732 10.361254 0.156209 C -1.843052 1.783287 9.817310 -0.138797 C -1.410822 0.255044 11.691870 -0.104957 C 5.555051 1.238753 0.269048 -0.140537 C -2.118960 -0.729377 14.022640 0.165859 C -3.363986 -0.744724 14.437909 -0.141351 C 3.039174 1.169469 1.003079 -0.104306 C 5.205739 0.602373 1.441744 -0.102522 C 1.076504 -0.244429 7.378336 0.658062 O -2.057810 6.315450 7.916431 -0.733491 O 2.165221 10.748374 6.793450 -0.705239 O -0.844049 6.742059 6.144227 -0.610827 O 11.260980 6.757383 3.357245 -0.646827 O 3.262100 10.930560 8.729422 -0.628759 O 9.181405 6.227816 3.690630 -0.662588 O 4.738187 12.333362 6.705717 -0.733704 O 8.961224 7.900438 7.828698 -0.704766 O 5.951957 11.906753 8.477921 -0.611726 O 4.464998 11.891429 11.264903 -0.647272 O 10.058094 7.718252 5.892726 -0.627166 O 2.385421 -1.661004 10.931518 -0.660792 O 8.853844 5.292362 6.705717 -0.733491 O 4.630813 0.859438 7.828698 -0.705239 O 7.640083 4.865753 8.477921 -0.610827 O -4.464946 4.850429 11.264903 -0.646826 O 3.533934 0.677252 5.892726 -0.628759 O -2.385371 5.379996 10.931518 -0.662588 O 2.057847 -0.725550 7.916431 -0.733704 O -2.165190 3.707374 6.793450 -0.704766 O 0.844077 -0.298941 6.144227 -0.611726 O 2.331036 -0.283617 3.357245 -0.647272 O -3.262060 3.889560 8.729422 -0.627166 O 4.410613 13.268816 3.690630 -0.660792 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 Tb 2.795139 12.578800 5.430812 2.042863 104.368587 0.22756400E+04 0.72151544E+05 14.717854 12.822303 2.396601 2.488398 0.999914 73.965478 169.759537 0.713024 0.270932 -1.328976 -0.003631 -0.012763 -0.008232 0.015615 0.047509 0.084814 0.139589 -0.055979 -0.264306 -0.182765 -0.011030 0.193795 17.444010 15.423152 2.207272 -4.996225 16.880836 -4.502866 20.028041 0.000006 2 Tb -4.000852 6.070012 9.191336 2.042886 104.477931 0.22784980E+04 0.72266334E+05 14.730325 12.832338 2.392478 2.487086 0.999903 73.977710 169.827543 0.712565 0.271016 -1.328846 -0.005777 0.012798 0.008303 0.016312 -0.047336 -0.084974 0.139537 -0.056513 -0.262652 -0.182469 -0.011274 0.193742 17.460113 15.436847 -2.210241 5.002448 16.894841 -4.508352 20.048652 0.000006 3 Tb 4.000895 -0.970988 9.191336 2.042863 104.368565 0.22756394E+04 0.72151522E+05 14.717852 12.822301 2.396601 2.488398 0.999914 73.965476 169.759525 0.713024 0.270932 -1.328976 0.003631 0.012763 0.008231 0.015615 0.047509 0.084814 0.139589 -0.055979 -0.264306 -0.182765 -0.011030 0.193795 17.444006 15.423149 2.207271 -4.996223 16.880833 -4.502864 20.028037 0.000006 4 Tb 10.796886 5.537800 5.430812 2.042886 104.477912 0.22784975E+04 0.72266313E+05 14.730323 12.832336 2.392478 2.487086 0.999903 73.977708 169.827531 0.712565 0.271016 -1.328846 0.005777 -0.012798 -0.008303 0.016312 -0.047336 -0.084974 0.139537 -0.056513 -0.262652 -0.182469 -0.011274 0.193742 17.460111 15.436845 -2.210240 5.002448 16.894838 -4.508351 20.048648 0.000006 5 H 0.634762 8.787778 6.837316 0.128534 1.117338 0.83196154E+01 0.81689803E+02 1.717098 1.639887 -1.120680 2.359362 0.996871 3.347387 9.082033 0.514619 1.212148 -0.725555 -0.003560 0.007781 -0.039500 0.040416 0.001391 0.004861 -0.003757 0.005401 0.035842 -0.010158 -0.003675 0.013833 1.740940 1.513530 0.149520 0.110053 1.582204 -0.187637 2.127085 0.000004 6 H -0.400941 6.454208 9.934287 0.138387 1.053886 0.74882992E+01 0.73116288E+02 1.780107 1.652097 -1.297821 2.284619 0.994168 3.598032 10.416257 0.458940 1.366845 -0.689657 -0.021134 -0.031332 0.015377 0.040802 0.008822 0.002511 -0.002439 -0.014079 0.008320 -0.013359 0.003279 0.010080 1.847199 1.855281 0.543325 -0.105717 1.998433 -0.268218 1.687882 0.000000 7 H 2.462894 9.275965 10.343707 0.131406 1.098192 0.81231382E+01 0.80434816E+02 1.791889 1.692888 -1.140858 2.355210 0.996007 3.536554 10.099556 0.467543 1.323012 -0.699710 0.026370 0.019411 0.020188 0.038467 0.005192 0.008054 0.001886 0.006560 -0.002267 -0.007737 -0.003985 0.011722 1.832931 1.749646 0.400320 0.275738 1.850069 0.195679 1.899078 0.000001 8 H 7.131723 8.361281 0.070186 0.103721 1.237169 0.93851117E+01 0.95090116E+02 1.849372 1.752095 -0.972146 2.410870 0.997935 3.512535 9.720781 0.492837 1.226611 -0.722496 -0.034470 0.005868 -0.006100 0.035494 -0.004015 -0.002266 -0.008259 0.023095 0.005278 -0.016984 0.005529 0.011455 1.864062 2.371360 0.094916 0.263829 1.581332 -0.046402 1.639496 -0.000001 9 H 4.012391 6.684951 13.896889 0.107110 1.192653 0.87330986E+01 0.86049269E+02 1.741272 1.641684 -0.840617 2.475567 0.999223 3.287758 8.687166 0.537137 1.157290 -0.740374 0.024187 0.013998 -0.020540 0.034682 0.006425 -0.000449 -0.008509 0.026955 0.007274 -0.019266 0.004992 0.014274 1.766043 1.898207 0.226907 -0.336427 1.603402 -0.268543 1.796520 0.000005 10 H 11.432234 8.292443 1.292598 0.117176 1.148903 0.82017470E+01 0.79347005E+02 1.680550 1.576371 -0.871972 2.466040 0.999091 3.188845 8.277770 0.557237 1.136166 -0.745745 0.036006 0.006272 0.015086 0.039539 0.009770 0.003062 -0.007444 0.024980 -0.004152 -0.018861 0.002298 0.016563 1.721310 2.223767 0.022814 0.298028 1.373835 -0.060071 1.566329 0.000006 11 H 7.733853 7.290664 2.003234 0.119554 1.147060 0.84245722E+01 0.83482949E+02 1.791658 1.685468 -0.965061 2.425092 0.998262 3.431341 9.539058 0.488800 1.264517 -0.713599 -0.025454 -0.011941 0.025405 0.037894 -0.000308 -0.006087 -0.007590 0.024096 -0.000556 -0.016002 0.001081 0.014921 1.829123 1.888319 0.318348 -0.305109 1.661583 -0.313079 1.937467 -0.000001 12 H 7.430765 9.861034 7.784832 0.128143 1.123060 0.83714035E+01 0.82329189E+02 1.723198 1.645126 -1.128429 2.355820 0.996857 3.354918 9.110889 0.513712 1.212359 -0.725495 -0.003261 -0.007618 0.039404 0.040265 -0.000929 -0.005056 -0.003629 0.005517 0.036311 -0.009969 -0.004101 0.014070 1.747263 1.517964 -0.150205 -0.110809 1.587118 -0.189168 2.136708 0.000004 13 H 6.395047 12.194604 4.687861 0.136891 1.064358 0.75767897E+01 0.74189622E+02 1.790469 1.660652 -1.310948 2.277813 0.993989 3.616131 10.479626 0.458295 1.364907 -0.689979 -0.020942 0.031748 -0.015645 0.041125 -0.008599 -0.002537 -0.002070 -0.014233 0.009141 -0.013304 0.003565 0.009739 1.858474 1.866728 -0.549154 0.107081 2.011511 -0.271116 1.697184 0.000000 14 H 9.258880 9.372847 4.278441 0.129967 1.104140 0.81755386E+01 0.81077578E+02 1.797652 1.697755 -1.140821 2.354450 0.995958 3.545928 10.131483 0.467150 1.322102 -0.699885 0.026480 -0.019863 -0.020354 0.038859 -0.005197 -0.007966 0.001854 0.006883 -0.001859 -0.007652 -0.004056 0.011708 1.839029 1.755462 -0.402797 -0.277652 1.856169 0.197129 1.905455 0.000001 15 H 0.335756 10.287531 14.551962 0.104625 1.231935 0.93362113E+01 0.94463635E+02 1.843440 1.746982 -0.966741 2.413391 0.997920 3.505157 9.691109 0.493827 1.225850 -0.722666 -0.033874 -0.005815 0.005834 0.034861 0.004419 0.001912 -0.007976 0.023612 0.005409 -0.017064 0.005330 0.011734 1.857932 2.362206 -0.094299 -0.262424 1.576872 -0.046180 1.634719 -0.000001 16 H 10.808360 11.963861 0.725259 0.108249 1.183137 0.86464023E+01 0.84953924E+02 1.728854 1.631020 -0.821795 2.483400 0.999345 3.277417 8.637986 0.540311 1.153758 -0.741192 0.023561 -0.013364 0.020457 0.033944 -0.006889 0.000747 -0.008469 0.026828 0.007520 -0.019335 0.004768 0.014567 1.753140 1.883482 -0.223857 0.332021 1.592658 -0.265128 1.783279 0.000005 17 H 4.636262 10.356369 13.329550 0.118139 1.149159 0.82042561E+01 0.79397160E+02 1.683027 1.578351 -0.877211 2.464818 0.999042 3.186654 8.280178 0.555829 1.138673 -0.745148 0.035682 -0.006303 -0.015116 0.039261 -0.010007 -0.002725 -0.007522 0.024843 -0.003292 -0.018981 0.002481 0.016500 1.724013 2.228126 -0.022920 -0.298947 1.375479 -0.060197 1.568432 0.000006 18 H 0.937877 11.358148 12.618914 0.120346 1.149655 0.84489913E+01 0.83805622E+02 1.796198 1.689314 -0.975116 2.421299 0.998231 3.434735 9.560577 0.487518 1.266623 -0.713131 -0.025025 0.012002 -0.025256 0.037525 -0.000042 0.006129 -0.007402 0.024167 -0.000781 -0.015802 0.000750 0.015052 1.833913 1.893457 -0.319815 0.306693 1.665602 -0.314564 1.942679 -0.000001 19 H 6.161272 2.820034 7.784832 0.128534 1.117338 0.83196137E+01 0.81689776E+02 1.717098 1.639886 -1.120679 2.359362 0.996871 3.347387 9.082030 0.514619 1.212147 -0.725556 0.003560 -0.007781 0.039500 0.040416 0.001391 0.004861 -0.003757 0.005401 0.035842 -0.010158 -0.003675 0.013833 1.740939 1.513530 0.149520 0.110053 1.582203 -0.187637 2.127084 0.000004 20 H 7.196975 5.153604 4.687861 0.138387 1.053886 0.74883047E+01 0.73116349E+02 1.780107 1.652097 -1.297821 2.284619 0.994168 3.598033 10.416258 0.458940 1.366844 -0.689657 0.021134 0.031332 -0.015377 0.040802 0.008822 0.002511 -0.002439 -0.014078 0.008320 -0.013359 0.003279 0.010080 1.847199 1.855281 0.543325 -0.105717 1.998434 -0.268218 1.687883 0.000000 21 H 4.333140 2.331847 4.278441 0.131406 1.098192 0.81231382E+01 0.80434816E+02 1.791889 1.692888 -1.140858 2.355210 0.996007 3.536554 10.099556 0.467543 1.323012 -0.699710 -0.026370 -0.019411 -0.020188 0.038467 0.005192 0.008054 0.001886 0.006560 -0.002267 -0.007737 -0.003985 0.011722 1.832931 1.749646 0.400320 0.275738 1.850069 0.195679 1.899078 0.000001 22 H -0.335689 3.246531 14.551962 0.103721 1.237169 0.93851101E+01 0.95090094E+02 1.849372 1.752094 -0.972146 2.410870 0.997935 3.512535 9.720780 0.492837 1.226611 -0.722496 0.034470 -0.005868 0.006100 0.035494 -0.004015 -0.002266 -0.008259 0.023095 0.005278 -0.016984 0.005529 0.011455 1.864062 2.371359 0.094916 0.263829 1.581332 -0.046402 1.639495 -0.000001 23 H 2.783643 4.922861 0.725259 0.107110 1.192652 0.87330934E+01 0.86049205E+02 1.741272 1.641684 -0.840617 2.475567 0.999223 3.287757 8.687163 0.537137 1.157290 -0.740374 -0.024187 -0.013998 0.020540 0.034682 0.006425 -0.000449 -0.008509 0.026955 0.007274 -0.019266 0.004992 0.014274 1.766042 1.898206 0.226907 -0.336427 1.603401 -0.268543 1.796519 0.000005 24 H -4.636200 3.315369 13.329550 0.117177 1.148902 0.82017420E+01 0.79346938E+02 1.680548 1.576370 -0.871971 2.466041 0.999091 3.188845 8.277767 0.557238 1.136165 -0.745745 -0.036006 -0.006272 -0.015086 0.039539 0.009770 0.003062 -0.007444 0.024980 -0.004152 -0.018861 0.002298 0.016563 1.721309 2.223765 0.022814 0.298027 1.373834 -0.060071 1.566327 0.000007 25 H -0.937819 4.317148 12.618914 0.119554 1.147060 0.84245722E+01 0.83482949E+02 1.791658 1.685468 -0.965061 2.425092 0.998262 3.431341 9.539058 0.488800 1.264517 -0.713599 0.025454 0.011941 -0.025405 0.037894 -0.000308 -0.006087 -0.007590 0.024096 -0.000556 -0.016002 0.001081 0.014921 1.829123 1.888319 0.318348 -0.305109 1.661583 -0.313079 1.937467 -0.000001 26 H -0.634731 1.746778 6.837316 0.128143 1.123060 0.83714038E+01 0.82329198E+02 1.723199 1.645126 -1.128429 2.355820 0.996857 3.354918 9.110891 0.513711 1.212359 -0.725495 0.003261 0.007618 -0.039404 0.040265 -0.000929 -0.005056 -0.003629 0.005517 0.036311 -0.009969 -0.004101 0.014070 1.747264 1.517965 -0.150205 -0.110809 1.587119 -0.189168 2.136708 0.000004 27 H 0.400987 -0.586792 9.934287 0.136891 1.064357 0.75767891E+01 0.74189616E+02 1.790470 1.660652 -1.310948 2.277813 0.993989 3.616131 10.479627 0.458295 1.364908 -0.689979 0.020942 -0.031748 0.015645 0.041125 -0.008599 -0.002537 -0.002070 -0.014233 0.009141 -0.013304 0.003565 0.009739 1.858474 1.866728 -0.549154 0.107081 2.011511 -0.271116 1.697184 0.000000 28 H -2.462846 2.234965 10.343707 0.129967 1.104140 0.81755386E+01 0.81077578E+02 1.797652 1.697755 -1.140821 2.354450 0.995958 3.545928 10.131483 0.467150 1.322102 -0.699885 -0.026480 0.019863 0.020354 0.038859 -0.005197 -0.007966 0.001854 0.006883 -0.001859 -0.007652 -0.004056 0.011708 1.839029 1.755462 -0.402797 -0.277652 1.856169 0.197129 1.905455 0.000001 29 H 6.460278 1.320281 0.070186 0.104625 1.231935 0.93362113E+01 0.94463635E+02 1.843440 1.746982 -0.966741 2.413391 0.997920 3.505157 9.691109 0.493827 1.225850 -0.722666 0.033874 0.005815 -0.005833 0.034861 0.004419 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0.49570765E+03 0.11697330E+05 8.046893 6.819787 0.467564 2.167897 0.998416 28.837880 75.527159 0.737730 0.351842 -1.142765 -0.000939 0.090931 -0.053160 0.105334 0.000460 -0.030183 0.072589 0.050963 -0.074396 -0.095635 0.027045 0.068589 8.969604 11.630339 1.115940 -3.100538 5.768170 -1.306227 9.510304 0.000015 123 O -3.262060 3.889560 8.729422 -0.627166 37.900105 0.61316721E+03 0.15263657E+05 9.061940 7.778005 0.057968 2.054371 0.996224 28.883656 77.772612 0.665024 0.369989 -1.128148 0.010519 -0.073381 -0.004149 0.074247 0.057890 0.001551 0.046291 0.090244 -0.016149 -0.090939 0.008703 0.082236 10.125383 10.424657 -4.532116 -0.887586 11.299539 1.051345 8.651954 -0.000000 124 O 4.410613 13.268816 3.690630 -0.660792 37.195023 0.58636497E+03 0.14418816E+05 8.852953 7.502143 0.483075 2.171314 0.997661 29.414381 78.443149 0.692007 0.359943 -1.137156 0.057178 0.074211 -0.049723 0.106061 -0.039427 0.069856 0.038099 0.006519 0.009029 -0.099277 0.027028 0.072249 9.805610 8.859254 -2.432149 1.689227 8.858099 -3.667490 11.699478 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000364 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= 243488 The rms potential error without charges in kcal/mol is= 6.48082 The rms potential error with partial charges in kcal/mol is= 1.15627 The RRMSE value at monopole order= 0.17841 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15110 The RRMSE value at monopole order with cloud penetration is= 0.17762 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45166 The RRMSE value at dipole order= 0.06969 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.43924 The RRMSE value at dipole order with cloud penetration= 0.06778 ****************************************************** 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.