76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.319700 0.000000 0.000000 }, { 0.000000 10.319700 0.000000 }, { 0.000000 0.000000 14.044400 }] Gd 1.411632 8.988871 12.868322 2.091492 Gd 8.908068 1.330829 5.846122 2.091491 Gd 1.330829 1.411632 9.357222 2.091495 Gd 8.988871 8.908068 2.335022 2.091495 H 10.257782 4.689272 2.807476 0.132213 H 0.086685 1.199149 0.693793 0.107236 H 0.982435 4.668632 12.944723 0.127421 H 0.061918 5.630428 9.829676 0.132214 H 10.233015 9.120551 7.715993 0.107236 H 9.337265 5.651068 5.922523 0.127422 H 5.630428 10.257782 13.340776 0.132213 H 9.120551 0.086685 11.227093 0.107236 H 5.651068 0.982435 9.433623 0.127421 H 4.689272 0.061918 6.318576 0.132213 H 1.199149 10.233015 4.204893 0.107236 H 4.668632 9.337265 2.411423 0.127422 C 0.462323 6.425045 0.821597 0.689393 C 9.889369 2.066004 3.197910 0.605008 C 0.796681 2.077356 12.405419 0.661371 C 0.454067 4.901857 0.830024 -0.034376 C 0.091845 4.211470 2.001327 -0.096145 C 10.276357 2.810054 1.974643 -0.013276 C 0.189882 2.142370 0.740140 -0.103886 C 0.554168 2.821406 13.680650 -0.025118 C 0.703804 4.203214 13.724188 -0.094882 C 9.857377 3.894655 7.843797 0.689392 C 0.430331 8.253696 10.220110 0.605009 C 9.523019 8.242344 5.383219 0.661371 C 9.865633 5.417842 7.852224 -0.034375 C 10.227855 6.108230 9.023527 -0.096145 C 0.043343 7.509646 8.996843 -0.013276 C 10.129818 8.177330 7.762340 -0.103885 C 9.765532 7.498294 6.658450 -0.025118 C 9.615896 6.116486 6.701988 -0.094882 C 3.894655 0.462323 11.354897 0.689393 C 8.253696 9.889369 13.731210 0.605008 C 8.242344 0.796681 8.894319 0.661370 C 5.417842 0.454067 11.363324 -0.034377 C 6.108230 0.091845 12.534627 -0.096146 C 7.509646 10.276357 12.507943 -0.013275 C 8.177330 0.189882 11.273440 -0.103885 C 7.498294 0.554168 10.169550 -0.025116 C 6.116486 0.703804 10.213088 -0.094882 C 6.425045 9.857377 4.332697 0.689393 C 2.066004 0.430331 6.709010 0.605008 C 2.077356 9.523019 1.872119 0.661370 C 4.901857 9.865633 4.341124 -0.034376 C 4.211470 10.227855 5.512427 -0.096145 C 2.810054 0.043343 5.485743 -0.013275 C 2.142370 10.129818 4.251240 -0.103885 C 2.821406 9.765532 3.147350 -0.025117 C 4.203214 9.615896 3.190888 -0.094883 O 1.105240 6.965797 13.961538 -0.663696 O 10.104018 6.955478 1.738697 -0.680099 O 10.235078 2.600564 4.339720 -0.637607 O 9.238195 0.973148 3.152968 -0.702788 O 0.743018 0.814224 12.430698 -0.733523 O 0.958700 2.701697 11.342257 -0.628741 O 9.214460 3.353902 6.939338 -0.663696 O 0.215682 3.364222 8.760897 -0.680099 O 0.084622 7.719136 11.361920 -0.637606 O 1.081505 9.346552 10.175168 -0.702788 O 9.576682 9.505476 5.408498 -0.733523 O 9.361000 7.618003 4.320057 -0.628741 O 3.353902 1.105240 10.450438 -0.663696 O 3.364222 10.104018 12.271997 -0.680099 O 7.719136 10.235078 0.828620 -0.637607 O 9.346552 9.238195 13.686268 -0.702788 O 9.505476 0.743018 8.919598 -0.733523 O 7.618003 0.958700 7.831157 -0.628741 O 6.965797 9.214460 3.428238 -0.663696 O 6.955478 0.215682 5.249797 -0.680099 O 2.600564 0.084622 7.850820 -0.637607 O 0.973148 1.081505 6.664068 -0.702788 O 0.814224 9.576682 1.897398 -0.733523 O 2.701697 9.361000 0.808957 -0.628741 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 1.411632 8.988871 12.868322 2.091492 144.536253 0.31892183E+04 0.11015712E+06 18.490578 15.502662 1.727057 2.286942 0.998119 77.132625 185.525575 0.627506 0.282592 -1.313412 0.000161 -0.000025 0.009752 0.009753 -0.146467 -0.063395 0.068637 0.100819 -0.225394 -0.129926 -0.090911 0.220837 21.734977 18.709090 2.987920 1.060916 21.948149 -2.563528 24.547692 -0.000068 2 Gd 8.908068 1.330829 5.846122 2.091491 144.536307 0.31892192E+04 0.11015716E+06 18.490583 15.502665 1.727056 2.286942 0.998119 77.132630 185.525600 0.627506 0.282592 -1.313412 -0.000161 0.000025 0.009752 0.009753 -0.146467 0.063395 -0.068637 0.100819 -0.225394 -0.129927 -0.090911 0.220837 21.734985 18.709088 2.987921 -1.060916 21.948164 2.563536 24.547703 -0.000068 3 Gd 1.330829 1.411632 9.357222 2.091495 144.535543 0.31891986E+04 0.11015626E+06 18.490505 15.502602 1.727078 2.286949 0.998119 77.132516 185.525059 0.627508 0.282591 -1.313413 0.000025 0.000160 0.009752 0.009753 0.146467 -0.068637 -0.063395 -0.100819 -0.225393 -0.129926 -0.090911 0.220837 21.734890 21.948070 -2.987908 2.563526 18.709011 1.060909 24.547589 -0.000068 4 Gd 8.988871 8.908068 2.335022 2.091495 144.535601 0.31892008E+04 0.11015635E+06 18.490512 15.502609 1.727077 2.286949 0.998119 77.132525 185.525109 0.627508 0.282591 -1.313413 -0.000025 -0.000160 0.009752 0.009753 0.146467 0.068637 0.063395 -0.100819 -0.225393 -0.129926 -0.090911 0.220837 21.734895 21.948072 -2.987907 -2.563518 18.709020 -1.060914 24.547594 -0.000068 5 H 10.257782 4.689272 2.807476 0.132213 1.105080 0.80729799E+01 0.79198845E+02 1.743685 1.644283 -1.140560 2.351619 0.996344 3.442063 9.539790 0.497131 1.255886 -0.714388 -0.004550 0.023828 0.038527 0.045529 0.003437 -0.003399 0.009891 -0.005430 0.022703 -0.011803 -0.002287 0.014089 1.782586 1.324696 -0.059906 -0.138708 1.915697 0.341455 2.107366 -0.000010 6 H 0.086685 1.199149 0.693793 0.107236 1.020913 0.75089793E+01 0.74361883E+02 1.810466 1.701834 -1.567071 2.120133 0.991598 4.229499 12.884812 0.427614 1.446388 -0.670892 -0.005854 -0.034944 -0.001405 0.035458 0.003728 0.003364 -0.001103 -0.003899 0.001455 -0.006235 0.002003 0.004233 1.881363 1.451180 0.104471 0.014349 2.516032 0.008782 1.676877 -0.000003 7 H 0.982435 4.668632 12.944723 0.127421 1.198649 0.89380502E+01 0.89597181E+02 1.815804 1.711075 -1.178225 2.327597 0.995950 3.485036 9.640608 0.497425 1.228362 -0.721150 0.011599 0.020176 -0.033305 0.040630 0.000342 -0.006003 -0.008620 -0.001561 0.018689 -0.009571 -0.003668 0.013239 1.852453 1.423854 0.122244 -0.204851 1.983225 -0.310554 2.150279 -0.000009 8 H 0.061918 5.630428 9.829676 0.132214 1.105078 0.80729596E+01 0.79198584E+02 1.743682 1.644280 -1.140558 2.351619 0.996344 3.442058 9.539768 0.497132 1.255885 -0.714388 0.004550 -0.023828 0.038527 0.045529 0.003437 0.003399 -0.009891 -0.005430 0.022703 -0.011802 -0.002287 0.014089 1.782583 1.324694 -0.059906 0.138708 1.915692 -0.341453 2.107361 -0.000010 9 H 10.233015 9.120551 7.715993 0.107236 1.020913 0.75089810E+01 0.74361910E+02 1.810466 1.701835 -1.567072 2.120132 0.991598 4.229500 12.884819 0.427614 1.446389 -0.670892 0.005853 0.034944 -0.001405 0.035458 0.003728 -0.003364 0.001103 -0.003899 0.001455 -0.006235 0.002003 0.004233 1.881364 1.451180 0.104471 -0.014349 2.516034 -0.008782 1.676878 -0.000003 10 H 9.337265 5.651068 5.922523 0.127422 1.198649 0.89380586E+01 0.89597290E+02 1.815804 1.711076 -1.178226 2.327597 0.995950 3.485038 9.640616 0.497425 1.228362 -0.721150 -0.011599 -0.020176 -0.033305 0.040630 0.000342 0.006003 0.008620 -0.001561 0.018689 -0.009571 -0.003668 0.013239 1.852453 1.423854 0.122244 0.204851 1.983226 0.310554 2.150280 -0.000009 11 H 5.630428 10.257782 13.340776 0.132213 1.105079 0.80729750E+01 0.79198790E+02 1.743685 1.644283 -1.140560 2.351619 0.996344 3.442062 9.539789 0.497131 1.255887 -0.714388 -0.023828 -0.004550 0.038527 0.045529 -0.003437 -0.009891 -0.003399 0.005430 0.022703 -0.011803 -0.002287 0.014089 1.782586 1.915697 0.059906 -0.341454 1.324696 -0.138708 2.107365 -0.000010 12 H 9.120551 0.086685 11.227093 0.107236 1.020914 0.75089846E+01 0.74361953E+02 1.810467 1.701835 -1.567072 2.120132 0.991598 4.229501 12.884822 0.427614 1.446389 -0.670892 0.034944 -0.005854 -0.001405 0.035458 -0.003728 0.001103 0.003364 0.003899 0.001455 -0.006235 0.002003 0.004233 1.881364 2.516034 -0.104471 -0.008782 1.451181 0.014349 1.676878 -0.000002 13 H 5.651068 0.982435 9.433623 0.127421 1.198649 0.89380514E+01 0.89597198E+02 1.815804 1.711075 -1.178225 2.327597 0.995950 3.485036 9.640609 0.497425 1.228363 -0.721150 -0.020176 0.011599 -0.033305 0.040630 -0.000342 0.008620 -0.006003 0.001561 0.018689 -0.009571 -0.003668 0.013239 1.852453 1.983225 -0.122244 0.310554 1.423854 -0.204851 2.150279 -0.000009 14 H 4.689272 0.061918 6.318576 0.132213 1.105078 0.80729571E+01 0.79198548E+02 1.743681 1.644279 -1.140559 2.351619 0.996344 3.442057 9.539762 0.497132 1.255884 -0.714388 0.023828 0.004550 0.038527 0.045529 -0.003437 0.009891 0.003399 0.005430 0.022703 -0.011802 -0.002287 0.014089 1.782582 1.915692 0.059906 0.341454 1.324694 0.138708 2.107361 -0.000010 15 H 1.199149 10.233015 4.204893 0.107236 1.020914 0.75089819E+01 0.74361917E+02 1.810466 1.701835 -1.567072 2.120132 0.991598 4.229500 12.884817 0.427614 1.446389 -0.670892 -0.034944 0.005854 -0.001405 0.035458 -0.003728 -0.001103 -0.003364 0.003899 0.001455 -0.006235 0.002003 0.004233 1.881363 2.516033 -0.104471 0.008782 1.451180 -0.014349 1.676877 -0.000003 16 H 4.668632 9.337265 2.411423 0.127422 1.198649 0.89380545E+01 0.89597249E+02 1.815805 1.711076 -1.178225 2.327597 0.995950 3.485037 9.640617 0.497425 1.228363 -0.721150 0.020176 -0.011599 -0.033305 0.040630 -0.000342 -0.008620 0.006003 0.001561 0.018689 -0.009571 -0.003668 0.013239 1.852454 1.983227 -0.122244 -0.310554 1.423855 0.204851 2.150281 -0.000009 17 C 0.462323 6.425045 0.821597 0.689393 23.377629 0.22747413E+03 0.46090878E+04 7.661483 5.425607 -0.171971 2.023406 0.998997 21.221483 59.144449 0.622913 0.485284 -1.010763 0.006305 0.076126 0.004544 0.076521 0.012895 0.089999 0.009329 0.135687 0.128160 -0.090428 -0.045294 0.135722 9.615390 5.375702 0.107332 -2.199667 15.400083 -0.005577 8.070386 -0.000020 18 C 9.889369 2.066004 3.197910 0.605008 24.877251 0.26606494E+03 0.55977711E+04 7.878040 5.799868 -0.077429 2.025954 0.999533 22.703092 64.151826 0.614043 0.474111 -1.018234 -0.000692 -0.037736 0.037184 0.052983 -0.072310 0.026762 0.036673 0.075894 -0.236200 -0.109322 -0.011790 0.121111 9.474010 5.460078 2.400082 -0.873675 10.155760 -2.669287 12.806192 -0.000019 19 C 0.796681 2.077356 12.405419 0.661371 22.279119 0.23190658E+03 0.47308843E+04 7.403485 5.473175 -0.133377 2.028137 0.999403 21.710758 61.103524 0.619841 0.484392 -1.009248 0.003384 -0.038080 -0.053862 0.066050 0.009185 0.032993 -0.024281 0.157914 -0.245481 -0.097907 -0.027395 0.125302 8.837451 4.384443 -0.216344 -1.136172 10.063699 1.933306 12.064210 -0.000010 20 C 0.454067 4.901857 0.830024 -0.034376 40.748332 0.42711472E+03 0.98862117E+04 10.161743 6.777832 0.104497 2.039948 0.999262 26.833730 73.806322 0.656073 0.403337 -1.084756 -0.002998 -0.046886 0.005716 0.047329 0.004559 -0.007459 -0.000511 0.032497 0.028262 -0.021595 0.003215 0.018380 13.579489 5.308971 0.349852 -1.559151 23.757614 0.466395 11.671880 -0.000021 21 C 0.091845 4.211470 2.001327 -0.096145 36.255013 0.44252565E+03 0.10454032E+05 9.582645 7.068785 -0.035325 1.961644 0.999486 29.307654 84.565586 0.612320 0.423431 -1.059356 0.009662 -0.002261 -0.015290 0.018227 -0.007653 0.019172 0.024614 0.060563 -0.001110 -0.047430 0.007534 0.039896 11.522659 5.021175 1.250041 -1.483257 18.152973 -2.495711 11.393827 -0.000067 22 C 10.276357 2.810054 1.974643 -0.013276 39.336580 0.43083938E+03 0.10010638E+05 9.955377 6.854614 0.121332 2.054476 0.999177 26.669576 73.893362 0.644581 0.408961 -1.079221 0.012279 0.013085 -0.031845 0.036553 0.009759 0.014390 0.013632 0.005871 -0.000847 -0.015956 -0.009512 0.025468 12.640095 5.436610 1.444989 -2.479582 16.005723 -3.278564 16.477950 -0.000018 23 C 0.189882 2.142370 0.740140 -0.103886 36.107600 0.46833033E+03 0.11300572E+05 9.772473 7.428691 -0.266100 1.891223 0.998777 30.173097 90.031448 0.574453 0.441879 -1.040788 -0.002892 0.020760 0.011243 0.023786 -0.005460 0.032869 -0.001107 0.060010 -0.120497 -0.050878 -0.010343 0.061220 11.392994 5.371280 0.663345 -2.123991 12.555461 -0.001100 16.252240 -0.000033 24 C 0.554168 2.821406 13.680650 -0.025118 37.381277 0.40217035E+03 0.91901944E+04 9.591087 6.589420 0.173875 2.071278 0.999335 26.392104 72.651815 0.662027 0.404870 -1.081327 -0.011771 0.029161 0.035250 0.047238 0.000626 0.009220 -0.011043 0.009209 -0.036072 -0.020510 0.005622 0.014889 12.173261 5.116254 0.365523 -1.957930 15.975271 3.115570 15.428258 -0.000019 25 C 0.703804 4.203214 13.724188 -0.094882 35.528731 0.41660048E+03 0.97095766E+04 9.460735 6.861254 -0.035917 1.965245 0.999581 29.003373 83.556815 0.620165 0.423759 -1.057470 -0.009931 -0.016614 0.011541 0.022535 -0.006832 0.016067 -0.027983 0.080181 -0.029895 -0.053310 0.001393 0.051917 11.496721 4.969164 0.284788 -1.319149 18.343195 3.111511 11.177805 -0.000060 26 C 9.857377 3.894655 7.843797 0.689392 23.377659 0.22747432E+03 0.46090926E+04 7.661491 5.425610 -0.171972 2.023405 0.998997 21.221494 59.144494 0.622912 0.485284 -1.010763 -0.006305 -0.076126 0.004544 0.076521 0.012895 -0.089999 -0.009329 0.135686 0.128160 -0.090428 -0.045294 0.135722 9.615403 5.375705 0.107333 2.199667 15.400114 0.005578 8.070391 -0.000020 27 C 0.430331 8.253696 10.220110 0.605009 24.877252 0.26606496E+03 0.55977717E+04 7.878040 5.799868 -0.077431 2.025954 0.999533 22.703092 64.151825 0.614043 0.474111 -1.018234 0.000692 0.037736 0.037184 0.052983 -0.072310 -0.026762 -0.036673 0.075894 -0.236200 -0.109322 -0.011790 0.121111 9.474010 5.460079 2.400082 0.873675 10.155761 2.669287 12.806191 -0.000019 28 C 9.523019 8.242344 5.383219 0.661371 22.279116 0.23190653E+03 0.47308831E+04 7.403484 5.473174 -0.133376 2.028137 0.999403 21.710756 61.103520 0.619841 0.484392 -1.009248 -0.003384 0.038080 -0.053862 0.066050 0.009185 -0.032993 0.024281 0.157914 -0.245481 -0.097907 -0.027395 0.125302 8.837450 4.384442 -0.216344 1.136171 10.063701 -1.933306 12.064207 -0.000011 29 C 9.865633 5.417842 7.852224 -0.034375 40.748352 0.42711472E+03 0.98862111E+04 10.161744 6.777831 0.104497 2.039948 0.999262 26.833728 73.806300 0.656074 0.403337 -1.084756 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0.11300552E+05 9.772463 7.428683 -0.266099 1.891224 0.998777 30.173076 90.031342 0.574454 0.441879 -1.040788 0.002892 -0.020760 0.011243 0.023786 -0.005459 -0.032870 0.001107 0.060010 -0.120497 -0.050877 -0.010343 0.061220 11.392981 5.371275 0.663345 2.123989 12.555450 0.001103 16.252219 -0.000032 33 C 9.765532 7.498294 6.658450 -0.025118 37.381288 0.40217044E+03 0.91901968E+04 9.591089 6.589421 0.173874 2.071278 0.999335 26.392107 72.651824 0.662027 0.404870 -1.081327 0.011770 -0.029161 0.035250 0.047238 0.000626 -0.009220 0.011043 0.009209 -0.036072 -0.020511 0.005622 0.014889 12.173264 5.116254 0.365524 1.957930 15.975278 -3.115568 15.428259 -0.000019 34 C 9.615896 6.116486 6.701988 -0.094882 35.528762 0.41660087E+03 0.97095878E+04 9.460740 6.861257 -0.035919 1.965245 0.999581 29.003383 83.556854 0.620165 0.423759 -1.057470 0.009931 0.016614 0.011541 0.022536 -0.006832 -0.016067 0.027983 0.080181 -0.029895 -0.053310 0.001393 0.051917 11.496731 4.969167 0.284787 1.319149 18.343220 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-0.000041 73 O 2.600564 0.084622 7.850820 -0.637607 34.884401 0.53888143E+03 0.12928930E+05 8.370470 7.097152 0.647986 2.237574 0.998620 28.479912 74.167111 0.728334 0.350515 -1.148750 0.042844 -0.085709 -0.037292 0.102822 0.039690 0.062641 -0.057678 -0.035655 0.087987 -0.109473 0.026440 0.083033 9.320841 7.713669 -0.518401 0.929804 5.479282 -0.636004 14.769571 -0.000050 74 O 0.973148 1.081505 6.664068 -0.702788 45.741718 0.74688380E+03 0.19545362E+05 10.251111 8.583283 0.078547 2.019682 0.997129 31.294295 86.586579 0.632747 0.369901 -1.127456 0.063033 -0.016120 -0.055394 0.085449 0.010296 -0.007601 -0.019901 -0.095918 -0.294929 -0.100736 0.000392 0.100344 11.618853 15.498205 -4.416236 -1.085200 9.580810 0.812603 9.777545 -0.000031 75 O 0.814224 9.576682 1.897398 -0.733523 51.096931 0.85076918E+03 0.22968657E+05 11.005723 9.157851 -0.084453 1.967269 0.995833 31.669243 88.594859 0.613727 0.369664 -1.129213 0.092427 0.049112 0.001794 0.104680 -0.026761 -0.000410 -0.021415 -0.074133 -0.260012 -0.089526 -0.001837 0.091363 12.606532 19.598233 0.108134 1.603536 8.533453 0.175801 9.687912 -0.000023 76 O 2.701697 9.361000 0.808957 -0.628741 35.808437 0.52083779E+03 0.12406971E+05 8.546397 7.002676 0.552756 2.215993 0.998160 28.082841 73.196987 0.728259 0.353067 -1.145108 0.043448 0.026183 0.056661 0.076051 -0.004064 -0.061942 -0.024113 -0.106480 -0.014379 -0.095861 0.028068 0.067793 9.645628 8.196798 0.039145 -1.930816 5.506646 0.815016 15.233441 -0.000038 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.002309 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= 111772 The rms potential error without charges in kcal/mol is= 4.25017 The rms potential error with partial charges in kcal/mol is= 1.34061 The RRMSE value at monopole order= 0.31543 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.32845 The RRMSE value at monopole order with cloud penetration is= 0.31256 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.40712 The RRMSE value at dipole order= 0.09579 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.38974 The RRMSE value at dipole order with cloud penetration= 0.09170 ****************************************************** 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.