74 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.017800 0.000000 0.000000 }, { 3.662079 10.391395 0.000000 }, { 0.506191 0.358315 11.071844 }] Zn 13.879071 9.027302 0.009190 0.802199 Zn 1.805806 0.481042 5.526732 0.802199 Zn 0.800808 1.364093 -0.009190 0.802199 Zn 13.380264 10.268668 5.545112 0.802199 Zn 4.552886 9.401308 2.767961 0.888279 Zn 10.633184 1.348402 8.303883 0.888279 H 14.486175 9.653745 4.981223 0.314646 H 2.310947 4.532439 0.729635 0.138754 H 3.580769 5.815021 4.334627 0.125176 H 2.954397 3.841444 5.354344 0.131823 H 1.013190 0.116670 0.554699 0.314646 H 9.890113 9.897477 4.806287 0.138754 H 8.258389 9.126152 1.201295 0.125176 H 10.327954 9.060938 0.181578 0.131823 H 0.699895 1.095965 6.090621 0.314646 H 12.875123 6.217271 10.342209 0.138755 H 11.605301 4.934689 6.737217 0.125176 H 12.231673 6.908266 5.717500 0.131823 H 14.172880 10.633040 10.517145 0.314646 H 5.295957 0.852233 6.265557 0.138754 H 6.927681 1.623558 9.870549 0.125176 H 4.858116 1.688772 10.890266 0.131823 C 2.242787 2.994557 3.630458 0.141566 C 2.038222 3.189795 2.265299 0.144471 C 2.425835 4.396949 1.641954 -0.180474 C 2.985647 5.365677 2.452413 -0.015740 C 3.185745 5.143881 3.825322 -0.101780 C 2.823746 3.975135 4.444238 -0.163845 C 3.405668 6.709640 1.882213 0.596415 C 11.363215 9.450603 1.905464 0.141566 C 11.247071 9.708430 3.270623 0.144471 C 9.979714 9.744087 3.893968 -0.180474 C 8.879992 9.538087 3.083509 -0.015740 C 9.022670 9.275644 1.710600 -0.101780 C 10.245289 9.228597 1.091684 -0.163845 C 7.472833 9.588650 3.653709 0.596415 C 12.943283 7.755153 7.441386 0.141566 C 13.147848 7.559915 8.806545 0.144471 C 12.760235 6.352761 9.429890 -0.180474 C 12.200423 5.384033 8.619431 -0.015740 C 12.000325 5.605829 7.246522 -0.101780 C 12.362324 6.774575 6.627606 -0.163845 C 11.780402 4.040070 9.189631 0.596415 C 3.822855 1.299107 9.166380 0.141566 C 3.938999 1.041280 7.801221 0.144471 C 5.206356 1.005623 7.177876 -0.180474 C 6.306078 1.211623 7.988335 -0.015740 C 6.163400 1.474066 9.361244 -0.101780 C 4.940781 1.521113 9.980160 -0.163845 C 7.713237 1.161060 7.418135 0.596415 N 1.780768 1.764370 3.933826 -0.204985 N 1.314962 1.224065 2.821106 -0.050385 N 1.460680 2.046294 1.785888 -0.214666 N 12.677027 9.477467 1.602096 -0.204985 N 13.341438 9.737204 2.714816 -0.050385 N 12.517522 9.873062 3.750034 -0.214665 N 13.405302 8.985340 7.138018 -0.204985 N 13.871108 9.525645 8.250738 -0.050385 N 13.725390 8.703416 9.285956 -0.214666 N 2.509043 1.272243 9.469748 -0.204985 N 1.844632 1.012506 8.357028 -0.050385 N 2.668548 0.876648 7.321810 -0.214665 O 4.140342 7.402831 2.636206 -0.528732 O 2.995812 7.020050 0.742921 -0.548834 O 4.278493 9.468345 4.804073 -0.829750 O 6.574863 9.126147 2.899716 -0.528732 O 7.316299 10.078377 4.793001 -0.548834 O 4.580862 9.682382 0.731849 -0.829750 O 11.045728 3.346879 8.435638 -0.528732 O 12.190258 3.729660 10.328923 -0.548834 O 10.907577 1.281365 6.267771 -0.829750 O 8.611207 1.623563 8.172128 -0.528732 O 7.869771 0.671333 6.278843 -0.548834 O 10.605208 1.067328 10.339995 -0.829750 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 Zn 13.879071 9.027302 0.009190 0.802199 98.952535 0.18527200E+04 0.58948793E+05 17.419783 14.019847 0.382216 1.970123 0.996376 47.780312 131.434524 0.483875 0.397840 -1.142769 0.098054 -0.044244 0.019963 0.109410 -0.022037 0.010432 -0.033728 0.060932 -0.243841 -0.092431 0.011467 0.080964 21.091155 14.666148 3.406451 0.660655 20.919715 -0.594633 27.687601 0.000002 2 Zn 1.805806 0.481042 5.526732 0.802199 98.952539 0.18527205E+04 0.58948813E+05 17.419784 14.019849 0.382216 1.970123 0.996376 47.780311 131.434521 0.483875 0.397840 -1.142769 0.009138 -0.107185 -0.019963 0.109410 0.001933 -0.028343 0.021050 -0.075103 -0.243841 -0.092431 0.011467 0.080964 21.091154 22.364547 0.693418 -0.341225 13.221297 0.820731 27.687617 0.000002 3 Zn 0.800808 1.364093 -0.009190 0.802199 98.952528 0.18527199E+04 0.58948788E+05 17.419782 14.019846 0.382216 1.970123 0.996376 47.780311 131.434517 0.483875 0.397840 -1.142769 -0.098054 0.044244 -0.019963 0.109410 -0.022037 0.010432 -0.033728 0.060932 -0.243841 -0.092431 0.011467 0.080964 21.091153 14.666147 3.406450 0.660655 20.919713 -0.594632 27.687598 0.000002 4 Zn 13.380264 10.268668 5.545112 0.802199 98.952537 0.18527205E+04 0.58948811E+05 17.419784 14.019849 0.382216 1.970123 0.996376 47.780311 131.434519 0.483875 0.397840 -1.142769 -0.009138 0.107185 0.019963 0.109410 0.001933 -0.028343 0.021050 -0.075103 -0.243841 -0.092431 0.011467 0.080964 21.091153 22.364547 0.693418 -0.341226 13.221297 0.820730 27.687616 0.000002 5 Zn 4.552886 9.401308 2.767961 0.888279 107.046554 0.19661179E+04 0.63445160E+05 18.900394 14.947400 0.401408 1.973305 0.997383 47.032527 129.973684 0.445414 0.426141 -1.124148 0.077667 -0.109720 -0.000000 0.134427 -0.015335 -0.023137 -0.016378 -0.010809 0.410109 -0.088185 -0.052092 0.140276 23.900523 27.097185 6.582472 2.298241 22.457677 1.626850 22.146708 0.000001 6 Zn 10.633184 1.348402 8.303883 0.888279 107.046560 0.19661180E+04 0.63445165E+05 18.900393 14.947400 0.401408 1.973305 0.997383 47.032528 129.973683 0.445414 0.426141 -1.124148 -0.077667 0.109719 0.000000 0.134427 -0.015335 -0.023137 -0.016378 -0.010809 0.410109 -0.088185 -0.052092 0.140276 23.900523 27.097185 6.582472 2.298240 22.457677 1.626850 22.146707 0.000001 7 H 14.486175 9.653745 4.981223 0.314646 0.509165 0.30749591E+01 0.24603283E+02 1.167762 1.110353 -1.438177 2.265451 0.997543 3.008357 8.509825 0.509142 1.503536 -0.657849 -0.004378 -0.007666 -0.001896 0.009029 0.001998 0.003556 0.002584 -0.010304 -0.007604 -0.006830 -0.001022 0.007852 1.210049 1.442736 -0.033635 -0.139096 1.036855 0.049998 1.150556 0.000000 8 H 2.310947 4.532439 0.729635 0.138754 1.095121 0.77541875E+01 0.75923551E+02 1.778752 1.644018 -1.309359 2.267495 0.995542 3.594058 10.219088 0.478584 1.307097 -0.701561 -0.002109 0.006994 -0.035676 0.036416 0.001126 -0.004223 -0.003105 -0.004099 0.025207 -0.007398 -0.002997 0.010396 1.839592 1.382878 0.022225 0.218399 1.664848 -0.191713 2.471051 0.000000 9 H 3.580769 5.815021 4.334627 0.125176 1.113867 0.80509282E+01 0.78305576E+02 1.706746 1.607888 -0.995940 2.414256 0.998360 3.295090 8.860891 0.522953 1.204195 -0.727677 0.021497 0.026568 0.024479 0.042038 0.006636 0.012958 0.007024 -0.007272 0.025941 -0.015544 -0.004449 0.019993 1.749845 1.461956 0.313534 0.140449 2.082782 0.301474 1.704797 0.000001 10 H 2.954397 3.841444 5.354344 0.131823 1.068151 0.76160668E+01 0.73483677E+02 1.702614 1.597316 -0.826555 2.499572 0.999520 3.270052 8.927410 0.505317 1.256268 -0.715814 0.007050 -0.001274 0.036041 0.036746 0.011190 0.007256 -0.000679 -0.011331 0.027592 -0.018695 0.005921 0.012774 1.745056 1.337667 -0.023274 0.106486 1.526667 -0.150108 2.370835 0.000002 11 H 1.013190 0.116670 0.554699 0.314646 0.509165 0.30749605E+01 0.24603296E+02 1.167763 1.110353 -1.438177 2.265451 0.997543 3.008357 8.509825 0.509142 1.503536 -0.657849 0.008685 0.001581 0.001896 0.009029 -0.001674 0.003619 0.002495 0.010533 -0.007604 -0.006830 -0.001022 0.007852 1.210049 1.060607 0.101034 0.000923 1.418984 -0.147806 1.150556 0.000000 12 H 9.890113 9.897477 4.806287 0.138754 1.095123 0.77542026E+01 0.75923731E+02 1.778754 1.644019 -1.309359 2.267495 0.995542 3.594058 10.219088 0.478584 1.307097 -0.701561 -0.005896 0.004314 0.035676 0.036416 -0.000408 -0.004332 -0.002950 0.004606 0.025207 -0.007398 -0.002997 0.010396 1.839594 1.647633 -0.071079 -0.108223 1.400095 0.269704 2.471053 0.000000 13 H 8.258389 9.126152 1.201295 0.125176 1.113867 0.80509267E+01 0.78305553E+02 1.706745 1.607887 -0.995941 2.414256 0.998360 3.295089 8.860886 0.522953 1.204194 -0.727677 -0.032203 -0.011444 -0.024479 0.042038 0.002890 0.010931 0.009887 0.013986 0.025941 -0.015544 -0.004449 0.019993 1.749844 2.210769 0.049641 0.331016 1.333967 0.032260 1.704797 0.000001 14 H 10.327954 9.060938 0.181578 0.131823 1.068152 0.76160684E+01 0.73483698E+02 1.702615 1.597317 -0.826555 2.499572 0.999520 3.270052 8.927411 0.505316 1.256269 -0.715814 -0.001142 -0.007072 -0.036041 0.036746 0.005166 0.001771 0.007069 0.022859 0.027592 -0.018695 0.005922 0.012774 1.745057 1.491195 -0.077379 -0.106181 1.373139 0.150325 2.370835 0.000002 15 H 0.699895 1.095965 6.090621 0.314646 0.509165 0.30749591E+01 0.24603283E+02 1.167762 1.110353 -1.438177 2.265451 0.997543 3.008357 8.509825 0.509142 1.503536 -0.657849 0.004378 0.007666 0.001896 0.009029 0.001998 0.003556 0.002584 -0.010304 -0.007604 -0.006830 -0.001022 0.007852 1.210049 1.442736 -0.033635 -0.139096 1.036854 0.049998 1.150556 0.000000 16 H 12.875123 6.217271 10.342209 0.138755 1.095121 0.77541894E+01 0.75923570E+02 1.778752 1.644017 -1.309359 2.267495 0.995542 3.594058 10.219086 0.478584 1.307096 -0.701561 0.002109 -0.006994 0.035676 0.036416 0.001126 -0.004223 -0.003105 -0.004099 0.025207 -0.007398 -0.002997 0.010396 1.839592 1.382877 0.022225 0.218399 1.664848 -0.191713 2.471050 0.000000 17 H 11.605301 4.934689 6.737217 0.125176 1.113867 0.80509282E+01 0.78305576E+02 1.706746 1.607888 -0.995940 2.414256 0.998360 3.295090 8.860891 0.522953 1.204195 -0.727677 -0.021497 -0.026568 -0.024479 0.042038 0.006636 0.012958 0.007024 -0.007272 0.025941 -0.015544 -0.004449 0.019993 1.749845 1.461956 0.313534 0.140449 2.082782 0.301474 1.704797 0.000001 18 H 12.231673 6.908266 5.717500 0.131823 1.068151 0.76160667E+01 0.73483680E+02 1.702615 1.597317 -0.826555 2.499572 0.999520 3.270052 8.927412 0.505316 1.256269 -0.715814 -0.007050 0.001274 -0.036041 0.036746 0.011190 0.007256 -0.000679 -0.011331 0.027592 -0.018695 0.005921 0.012774 1.745056 1.337667 -0.023274 0.106486 1.526667 -0.150109 2.370835 0.000002 19 H 14.172880 10.633040 10.517145 0.314646 0.509165 0.30749605E+01 0.24603296E+02 1.167763 1.110353 -1.438177 2.265451 0.997543 3.008357 8.509825 0.509142 1.503536 -0.657849 -0.008685 -0.001581 -0.001896 0.009029 -0.001674 0.003619 0.002495 0.010533 -0.007604 -0.006830 -0.001022 0.007852 1.210049 1.060607 0.101034 0.000923 1.418984 -0.147806 1.150556 0.000000 20 H 5.295957 0.852233 6.265557 0.138754 1.095122 0.77542021E+01 0.75923727E+02 1.778754 1.644019 -1.309359 2.267495 0.995542 3.594058 10.219089 0.478584 1.307097 -0.701561 0.005896 -0.004314 -0.035676 0.036416 -0.000408 -0.004332 -0.002950 0.004606 0.025207 -0.007398 -0.002997 0.010396 1.839594 1.647633 -0.071079 -0.108223 1.400095 0.269704 2.471053 0.000000 21 H 6.927681 1.623558 9.870549 0.125176 1.113867 0.80509286E+01 0.78305585E+02 1.706747 1.607888 -0.995940 2.414256 0.998360 3.295089 8.860890 0.522953 1.204195 -0.727677 0.032203 0.011444 0.024479 0.042038 0.002890 0.010931 0.009887 0.013986 0.025941 -0.015544 -0.004449 0.019993 1.749846 2.210771 0.049641 0.331017 1.333968 0.032260 1.704798 0.000001 22 H 4.858116 1.688772 10.890266 0.131823 1.068152 0.76160682E+01 0.73483702E+02 1.702615 1.597317 -0.826555 2.499572 0.999520 3.270052 8.927414 0.505316 1.256270 -0.715814 0.001142 0.007072 0.036041 0.036746 0.005166 0.001771 0.007069 0.022859 0.027592 -0.018695 0.005922 0.012774 1.745057 1.491196 -0.077379 -0.106181 1.373139 0.150325 2.370836 0.000002 23 C 2.242787 2.994557 3.630458 0.141566 32.598226 0.35627609E+03 0.79578412E+04 8.964114 6.366262 0.071502 2.045027 0.999375 25.418893 70.891045 0.642812 0.426593 -1.059334 -0.006599 -0.025923 0.045714 0.052965 0.009613 -0.004115 -0.003830 -0.016183 -0.052774 -0.018573 -0.003475 0.022048 10.910664 6.214184 4.434570 1.546884 16.160740 1.333482 10.357070 -0.000000 24 C 2.038222 3.189795 2.265299 0.144471 35.268051 0.36520986E+03 0.82049142E+04 9.461087 6.445063 -0.033307 2.010995 0.999549 25.554203 71.386543 0.639192 0.426524 -1.059782 -0.029159 -0.016690 -0.055820 0.065152 0.013950 0.008595 0.004796 -0.017364 -0.010572 -0.017007 -0.004115 0.021122 12.041528 6.254098 4.698332 0.254075 19.292011 -2.310954 10.578475 -0.000001 25 C 2.425835 4.396949 1.641954 -0.180474 40.681213 0.47238117E+03 0.11370022E+05 10.337730 7.336276 -0.098367 1.933873 0.999190 30.582846 89.770217 0.595590 0.427258 -1.054460 -0.007216 -0.004054 0.004933 0.009635 -0.015209 -0.007154 -0.002054 0.048437 0.002724 -0.029577 0.000031 0.029546 12.639724 6.587151 4.316618 0.959140 19.426714 -1.123013 11.905309 0.000000 26 C 2.985647 5.365677 2.452413 -0.015740 39.319518 0.43612180E+03 0.10156248E+05 9.912579 6.862010 0.017953 2.005116 0.999253 27.111948 75.009452 0.649613 0.404880 -1.082787 -0.003853 -0.042032 0.022810 0.047977 -0.000978 0.010376 0.004723 0.032372 0.023697 -0.021143 0.000352 0.020791 12.693762 6.344737 4.391793 0.665457 20.201619 -2.088026 11.534929 -0.000002 27 C 3.185745 5.143881 3.825322 -0.101780 33.354058 0.42212937E+03 0.98616674E+04 9.010999 6.883231 -0.033878 1.959314 0.999623 29.243337 84.089614 0.622918 0.420892 -1.060260 0.003235 -0.018287 -0.018598 0.026283 0.003537 0.010971 0.015937 0.032781 -0.010610 -0.026248 0.000952 0.025296 10.324861 5.430671 2.701129 0.233016 14.410600 -2.483321 11.133313 -0.000001 28 C 2.823746 3.975135 4.444238 -0.163845 34.550004 0.42288991E+03 0.98520996E+04 9.077741 6.796588 0.279952 2.064005 0.999745 29.122850 82.752033 0.641828 0.409624 -1.070920 0.003228 0.006169 -0.005815 0.009072 0.009197 0.007350 -0.001604 0.006222 0.039142 -0.017305 0.001309 0.015996 10.477241 5.714477 3.051527 0.910311 14.554177 -0.374906 11.163068 0.000000 29 C 3.405668 6.709640 1.882213 0.596415 24.813800 0.25112595E+03 0.51803234E+04 7.763764 5.567359 0.083816 2.084545 0.999499 21.982186 60.456005 0.641509 0.462848 -1.029785 0.032198 0.050631 -0.032572 0.068273 -0.046649 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9.458714 9.379088 -1.858731 -2.563142 6.451563 3.284008 12.545491 0.000000 68 O 4.580862 9.682382 0.731849 -0.829750 43.342887 0.77572429E+03 0.20637458E+05 10.013055 8.724704 -0.374931 1.863709 0.995590 33.207409 94.786032 0.625651 0.367981 -1.121037 0.047812 -0.109963 0.008210 0.120188 0.012304 0.026494 -0.006038 -0.067858 -0.184529 -0.072491 0.005630 0.066861 11.293129 9.994924 2.599327 0.765443 11.933254 -2.321463 11.951208 0.000002 69 O 11.045728 3.346879 8.435638 -0.528732 34.744749 0.46672158E+03 0.10815467E+05 8.446124 6.632600 0.450991 2.215612 0.997394 26.497713 68.086521 0.747787 0.353461 -1.144959 -0.017181 0.005074 0.021767 0.028191 0.022663 -0.006994 0.053282 0.047892 -0.013056 -0.071934 0.025566 0.046368 10.138071 8.427628 4.823417 2.195887 14.737019 2.667006 7.249566 -0.000002 70 O 12.190258 3.729660 10.328923 -0.548834 34.306347 0.48445011E+03 0.11342606E+05 8.365264 6.802073 0.424992 2.202620 0.996610 26.902036 69.706955 0.730428 0.358150 -1.140067 -0.030662 0.003507 -0.011716 0.033010 -0.030427 0.012548 -0.021638 0.024130 0.070093 -0.046308 0.000836 0.045472 9.458769 5.609654 -0.530321 2.245379 10.221095 -3.508978 12.545558 -0.000000 71 O 10.907577 1.281365 6.267771 -0.829750 43.342853 0.77572364E+03 0.20637437E+05 10.013050 8.724700 -0.374931 1.863709 0.995590 33.207403 94.786005 0.625651 0.367981 -1.121037 -0.087819 0.081643 0.008211 0.120188 -0.011687 0.003112 0.026995 0.068293 -0.184528 -0.072491 0.005630 0.066861 11.293121 13.348783 1.417369 -1.935059 8.579376 1.493530 11.951204 0.000002 72 O 8.611207 1.623563 8.172128 -0.528732 34.744640 0.46671981E+03 0.10815414E+05 8.446101 6.632583 0.450991 2.215612 0.997394 26.497687 68.086383 0.747789 0.353460 -1.144960 0.000925 0.017891 -0.021767 0.028191 0.032669 0.047928 -0.024306 -0.008893 -0.013056 -0.071934 0.025566 0.046368 10.138041 17.064038 1.779798 3.245232 6.100541 1.184583 7.249546 -0.000002 73 O 7.869771 0.671333 6.278843 -0.548834 34.306152 0.48444689E+03 0.11342509E+05 8.365218 6.802039 0.424992 2.202620 0.996610 26.902004 69.706730 0.730432 0.358149 -1.140069 0.006883 0.030084 0.011716 0.033010 -0.016139 -0.016237 0.019027 -0.056951 0.070092 -0.046308 0.000836 0.045472 9.458714 9.379088 -1.858731 -2.563143 6.451563 3.284008 12.545491 -0.000000 74 O 10.605208 1.067328 10.339995 -0.829750 43.342886 0.77572427E+03 0.20637458E+05 10.013055 8.724704 -0.374931 1.863709 0.995590 33.207408 94.786030 0.625651 0.367981 -1.121037 -0.047812 0.109963 -0.008210 0.120188 0.012304 0.026494 -0.006038 -0.067858 -0.184529 -0.072491 0.005630 0.066861 11.293129 9.994924 2.599327 0.765443 11.933255 -2.321463 11.951208 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 -0.000003 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= 71324 The rms potential error without charges in kcal/mol is= 3.48173 The rms potential error with partial charges in kcal/mol is= 0.81145 The RRMSE value at monopole order= 0.23306 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.82338 The RRMSE value at monopole order with cloud penetration is= 0.23648 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.30768 The RRMSE value at dipole order= 0.08837 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.31082 The RRMSE value at dipole order with cloud penetration= 0.08927 ****************************************************** 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.