40 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.288300 0.000000 0.000000 }, { 0.000000 9.891700 0.000000 }, { 0.000000 -1.600889 10.062145 }] Pr 7.472317 2.214895 5.664283 2.068350 Pr 3.328167 5.275472 9.428934 2.068351 Pr 0.815983 6.075916 4.397862 2.068351 Pr 4.960133 3.015339 0.633211 2.068352 C 4.989557 2.900302 7.727727 0.516122 C 4.932367 4.097156 6.745662 0.514698 C 0.130126 -0.627094 4.283455 0.508215 C 0.845407 4.590065 7.365490 0.516124 C 0.788217 3.393211 8.347555 0.514697 C 4.274276 9.718350 0.747617 0.508216 C 3.298743 5.390509 2.334418 0.516123 C 3.355933 4.193655 3.316483 0.514698 C 8.158174 8.917905 5.778690 0.508216 C 7.442893 3.700746 2.696655 0.516124 C 7.500083 4.897600 1.714590 0.514697 C 4.014024 -1.427539 9.314528 0.508215 O 5.726386 1.943709 7.435925 -0.568449 O 4.309916 2.988941 8.793309 -0.682554 O 5.665053 3.993428 5.731398 -0.600868 O 4.189736 5.042096 7.048533 -0.569173 O 8.207903 0.555688 3.949392 -0.601782 O 0.550343 8.346799 3.548919 -0.584562 O 1.582236 5.546657 7.657292 -0.568450 O 0.165766 4.501425 6.299909 -0.682554 O 1.520903 3.496939 9.361820 -0.600868 O 0.045586 2.448271 8.044685 -0.569173 O 4.063753 8.535568 1.081681 -0.601782 O 4.694493 0.744457 1.482154 -0.584562 O 2.561914 6.347102 2.626220 -0.568449 O 3.978384 5.301870 1.268836 -0.682554 O 2.623247 4.297383 4.330747 -0.600867 O 4.098564 3.248715 3.013612 -0.569172 O 0.080397 7.735123 6.112753 -0.601782 O 7.737957 -0.055988 6.513226 -0.584562 O 6.706064 2.744154 2.404853 -0.568449 O 8.122534 3.789386 3.762236 -0.682554 O 6.767397 4.793872 0.700325 -0.600867 O 8.242714 5.842540 2.017460 -0.569173 O 4.224547 -0.244757 8.980464 -0.601782 O 3.593807 7.546354 8.579991 -0.584563 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 Pr 7.472317 2.214895 5.664283 2.068350 145.900035 0.37839005E+04 0.13624655E+06 17.917113 16.346927 2.744322 2.492613 0.999844 87.912594 215.075697 0.642327 0.264828 -1.336462 -0.008655 -0.008965 -0.017675 0.021626 0.108861 0.088772 -0.065713 0.319659 -0.047421 -0.225169 0.004159 0.221010 19.452849 15.860103 -2.264023 -1.874087 22.753415 2.531668 19.745029 0.000100 2 Pr 3.328167 5.275472 9.428934 2.068351 145.899742 0.37838912E+04 0.13624612E+06 17.917085 16.346903 2.744320 2.492612 0.999844 87.912563 215.075532 0.642328 0.264828 -1.336462 -0.008654 0.008965 0.017675 0.021625 -0.108859 -0.088770 -0.065710 0.319654 -0.047410 -0.225166 0.004160 0.221006 19.452816 15.860078 2.264019 1.874081 22.753380 2.531656 19.744990 0.000152 3 Pr 0.815983 6.075916 4.397862 2.068351 145.899514 0.37838836E+04 0.13624578E+06 17.917058 16.346879 2.744325 2.492613 0.999844 87.912582 215.075488 0.642329 0.264828 -1.336462 0.008656 0.008966 0.017676 0.021628 0.108862 0.088771 -0.065711 0.319658 -0.047415 -0.225170 0.004160 0.221010 19.452788 15.860055 -2.264014 -1.874079 22.753343 2.531661 19.744965 0.000107 4 Pr 4.960133 3.015339 0.633211 2.068352 145.899507 0.37838835E+04 0.13624577E+06 17.917057 16.346879 2.744323 2.492613 0.999844 87.912584 215.075492 0.642329 0.264828 -1.336462 0.008654 -0.008965 -0.017675 0.021625 -0.108860 -0.088770 -0.065712 0.319656 -0.047410 -0.225168 0.004161 0.221007 19.452786 15.860054 2.264017 1.874079 22.753341 2.531656 19.744961 0.000099 5 C 4.989557 2.900302 7.727727 0.516122 23.166515 0.26715557E+03 0.56256131E+04 7.404920 5.768256 0.121660 2.087275 0.999636 23.214580 65.593124 0.622794 0.467042 -1.022221 -0.030161 -0.112703 0.085284 0.144516 0.094450 0.090281 0.060593 0.130596 -0.132956 -0.104429 -0.083066 0.187495 8.320442 7.468790 -2.054590 -2.680255 7.939388 -0.997458 9.553148 0.000001 6 C 4.932367 4.097156 6.745662 0.514698 22.941148 0.26482558E+03 0.55499482E+04 7.296864 5.715176 0.116344 2.090843 0.999391 22.910353 64.034545 0.631897 0.462520 -1.027369 -0.017849 0.098659 -0.109437 0.148421 0.090016 0.094551 0.033256 0.092494 -0.070507 -0.102244 -0.062286 0.164530 8.124568 7.829914 -2.307843 -2.639213 7.592691 -0.701967 8.951100 -0.000002 7 C 0.130126 -0.627094 4.283455 0.508215 24.648466 0.26939191E+03 0.56444147E+04 7.537363 5.695432 0.092037 2.070950 0.999291 22.964747 63.244782 0.647399 0.451544 -1.038210 0.024229 0.037739 -0.160309 0.166463 0.060254 0.052331 0.000206 0.244747 -0.145729 -0.114525 -0.057965 0.172489 8.536755 4.857896 -2.222472 -1.146496 12.392436 0.667896 8.359932 -0.000005 8 C 0.845407 4.590065 7.365490 0.516124 23.166475 0.26715486E+03 0.56255944E+04 7.404909 5.768247 0.121662 2.087276 0.999636 23.214561 65.593043 0.622795 0.467042 -1.022221 -0.030161 0.112703 -0.085284 0.144516 -0.094450 -0.090281 0.060593 0.130596 -0.132956 -0.104429 -0.083066 0.187495 8.320430 7.468784 2.054590 2.680253 7.939375 -0.997451 9.553130 -0.000000 9 C 0.788217 3.393211 8.347555 0.514697 22.941170 0.26482601E+03 0.55499593E+04 7.296869 5.715180 0.116342 2.090842 0.999391 22.910367 64.034594 0.631897 0.462520 -1.027369 -0.017849 -0.098660 0.109437 0.148421 -0.090016 -0.094551 0.033255 0.092494 -0.070507 -0.102245 -0.062286 0.164530 8.124573 7.829917 2.307844 2.639211 7.592697 -0.701972 8.951105 -0.000002 10 C 4.274276 9.718350 0.747617 0.508216 24.648419 0.26939136E+03 0.56443994E+04 7.537350 5.695423 0.092040 2.070951 0.999291 22.964717 63.244649 0.647400 0.451544 -1.038210 0.024228 -0.037739 0.160309 0.166463 -0.060255 -0.052331 0.000206 0.244748 -0.145730 -0.114525 -0.057965 0.172490 8.536740 4.857887 2.222465 1.146495 12.392403 0.667893 8.359928 -0.000004 11 C 3.298743 5.390509 2.334418 0.516123 23.166511 0.26715551E+03 0.56256115E+04 7.404919 5.768256 0.121659 2.087275 0.999636 23.214575 65.593105 0.622794 0.467042 -1.022221 0.030161 0.112703 -0.085284 0.144516 0.094450 0.090281 0.060593 0.130596 -0.132955 -0.104429 -0.083066 0.187495 8.320440 7.468788 -2.054590 -2.680254 7.939386 -0.997458 9.553146 0.000000 12 C 3.355933 4.193655 3.316483 0.514698 22.941153 0.26482565E+03 0.55499503E+04 7.296867 5.715177 0.116342 2.090842 0.999391 22.910356 64.034564 0.631897 0.462520 -1.027369 0.017849 -0.098659 0.109437 0.148421 0.090016 0.094551 0.033256 0.092494 -0.070507 -0.102245 -0.062286 0.164530 8.124571 7.829917 -2.307843 -2.639214 7.592692 -0.701968 8.951103 -0.000002 13 C 8.158174 8.917905 5.778690 0.508216 24.648461 0.26939184E+03 0.56444128E+04 7.537361 5.695431 0.092036 2.070950 0.999291 22.964745 63.244773 0.647399 0.451544 -1.038210 -0.024229 -0.037739 0.160309 0.166463 0.060254 0.052330 0.000206 0.244747 -0.145729 -0.114524 -0.057964 0.172489 8.536753 4.857895 -2.222471 -1.146496 12.392434 0.667896 8.359930 -0.000004 14 C 7.442893 3.700746 2.696655 0.516124 23.166471 0.26715481E+03 0.56255934E+04 7.404910 5.768248 0.121661 2.087275 0.999636 23.214559 65.593047 0.622794 0.467042 -1.022221 0.030161 -0.112702 0.085284 0.144516 -0.094450 -0.090281 0.060593 0.130596 -0.132956 -0.104429 -0.083066 0.187495 8.320431 7.468784 2.054590 2.680253 7.939376 -0.997452 9.553132 -0.000000 15 C 7.500083 4.897600 1.714590 0.514697 22.941175 0.26482607E+03 0.55499614E+04 7.296873 5.715183 0.116339 2.090841 0.999391 22.910373 64.034634 0.631897 0.462520 -1.027369 0.017849 0.098659 -0.109437 0.148421 -0.090016 -0.094552 0.033256 0.092494 -0.070507 -0.102245 -0.062286 0.164531 8.124577 7.829921 2.307845 2.639213 7.592701 -0.701973 8.951110 -0.000002 16 C 4.014024 -1.427539 9.314528 0.508215 24.648436 0.26939156E+03 0.56444050E+04 7.537355 5.695426 0.092038 2.070950 0.999291 22.964730 63.244708 0.647399 0.451544 -1.038210 -0.024229 0.037739 -0.160309 0.166463 -0.060255 -0.052331 0.000206 0.244748 -0.145730 -0.114525 -0.057965 0.172490 8.536746 4.857891 2.222467 1.146496 12.392414 0.667894 8.359933 -0.000004 17 O 5.726386 1.943709 7.435925 -0.568449 37.125077 0.56920531E+03 0.13928309E+05 8.932869 7.504108 0.184091 2.095255 0.996807 28.487178 76.409583 0.674708 0.370989 -1.125760 -0.053861 -0.021679 0.053081 0.078667 0.001563 0.036535 0.080689 0.079899 -0.249360 -0.136194 0.041378 0.094817 9.811926 11.024702 -3.603296 -2.826060 10.381947 1.373401 8.029130 0.000006 18 O 4.309916 2.988941 8.793309 -0.682554 48.920478 0.75224495E+03 0.19713947E+05 10.739153 8.639763 -0.013675 2.002869 0.996690 30.715711 84.948990 0.628082 0.372114 -1.126172 0.000906 -0.051989 -0.075568 0.091729 0.048596 0.002667 0.069981 0.107987 0.090505 -0.116791 0.033221 0.083570 12.271741 11.582536 -1.642758 -5.288993 8.432194 -0.078340 16.800494 0.000008 19 O 5.665053 3.993428 5.731398 -0.600868 38.447368 0.59454340E+03 0.14663311E+05 9.056965 7.610282 0.342953 2.141067 0.996899 28.711955 76.558387 0.679843 0.365300 -1.133531 -0.083670 0.076666 0.009691 0.113895 0.025956 0.006340 0.064260 0.140112 0.072404 -0.114896 0.040503 0.074392 10.023143 11.268350 -1.172830 -4.312492 6.107729 0.234303 12.693351 0.000007 20 O 4.189736 5.042096 7.048533 -0.569173 35.577015 0.54972159E+03 0.13311175E+05 8.597397 7.324608 0.267783 2.122368 0.997372 28.227796 74.880401 0.691155 0.365980 -1.131608 0.016989 -0.008097 -0.108602 0.110220 -0.006172 0.011712 0.071784 0.062583 -0.157845 -0.105484 0.046551 0.058934 9.307654 10.288654 -4.123323 -1.962479 9.799118 1.692000 7.835190 0.000004 21 O 8.207903 0.555688 3.949392 -0.601782 36.050244 0.51290061E+03 0.12157069E+05 8.539707 6.930868 0.590250 2.217417 0.999238 28.056490 72.672054 0.735762 0.351215 -1.147936 0.030024 -0.082728 -0.104000 0.136240 0.005197 0.035325 -0.002469 0.004801 -0.244805 -0.091013 0.037242 0.053772 9.618664 5.841595 -2.531856 0.096221 16.337690 -1.448748 6.676707 0.000004 22 O 0.550343 8.346799 3.548919 -0.584562 37.261341 0.51668554E+03 0.12294093E+05 8.821913 7.025909 0.367113 2.155184 0.998169 27.931557 72.967372 0.718499 0.358270 -1.139940 -0.001986 0.109642 -0.058494 0.124285 -0.013059 0.013966 0.059035 0.034716 -0.222594 -0.104764 0.045355 0.059409 10.061073 6.692153 -3.114714 -1.910394 14.689456 4.354230 8.801611 0.000002 23 O 1.582236 5.546657 7.657292 -0.568450 37.125090 0.56920522E+03 0.13928307E+05 8.932869 7.504107 0.184088 2.095254 0.996807 28.487190 76.409614 0.674709 0.370988 -1.125760 -0.053861 0.021679 -0.053081 0.078667 -0.001563 -0.036535 0.080689 0.079900 -0.249360 -0.136194 0.041377 0.094817 9.811928 11.024708 3.603300 2.826062 10.381946 1.373402 8.029131 0.000006 24 O 0.165766 4.501425 6.299909 -0.682554 48.920410 0.75224335E+03 0.19713894E+05 10.739140 8.639751 -0.013672 2.002870 0.996690 30.715694 84.948906 0.628082 0.372113 -1.126173 0.000906 0.051989 0.075568 0.091729 -0.048597 -0.002667 0.069981 0.107987 0.090504 -0.116792 0.033221 0.083570 12.271727 11.582527 1.642760 5.288990 8.432185 -0.078334 16.800468 0.000009 25 O 1.520903 3.496939 9.361820 -0.600868 38.447382 0.59454401E+03 0.14663329E+05 9.056967 7.610286 0.342953 2.141066 0.996899 28.711961 76.558407 0.679842 0.365300 -1.133531 -0.083670 -0.076666 -0.009691 0.113896 -0.025956 -0.006340 0.064259 0.140112 0.072405 -0.114896 0.040503 0.074392 10.023144 11.268350 1.172830 4.312489 6.107729 0.234302 12.693354 0.000007 26 O 0.045586 2.448271 8.044685 -0.569173 35.576984 0.54972117E+03 0.13311162E+05 8.597390 7.324604 0.267787 2.122369 0.997372 28.227794 74.880385 0.691155 0.365980 -1.131608 0.016989 0.008097 0.108602 0.110220 0.006173 -0.011713 0.071783 0.062583 -0.157844 -0.105484 0.046550 0.058934 9.307646 10.288646 4.123320 1.962473 9.799110 1.691995 7.835181 0.000006 27 O 4.063753 8.535568 1.081681 -0.601782 36.050244 0.51290086E+03 0.12157076E+05 8.539708 6.930870 0.590247 2.217416 0.999238 28.056491 72.672060 0.735761 0.351215 -1.147936 0.030023 0.082728 0.104000 0.136240 -0.005197 -0.035325 -0.002469 0.004801 -0.244805 -0.091013 0.037242 0.053771 9.618663 5.841595 2.531854 -0.096222 16.337685 -1.448753 6.676710 0.000004 28 O 4.694493 0.744457 1.482154 -0.584562 37.261387 0.51668648E+03 0.12294121E+05 8.821920 7.025916 0.367110 2.155182 0.998169 27.931573 72.967429 0.718498 0.358270 -1.139940 -0.001987 -0.109642 0.058494 0.124285 0.013058 -0.013967 0.059036 0.034716 -0.222597 -0.104765 0.045356 0.059410 10.061082 6.692158 3.114716 1.910396 14.689468 4.354235 8.801622 0.000003 29 O 2.561914 6.347102 2.626220 -0.568449 37.125032 0.56920447E+03 0.13928283E+05 8.932860 7.504101 0.184094 2.095256 0.996807 28.487166 76.409527 0.674709 0.370988 -1.125760 0.053861 0.021679 -0.053081 0.078667 0.001563 0.036535 0.080689 0.079899 -0.249361 -0.136195 0.041378 0.094817 9.811916 11.024690 -3.603292 -2.826056 10.381937 1.373400 8.029122 0.000006 30 O 3.978384 5.301870 1.268836 -0.682554 48.920480 0.75224504E+03 0.19713950E+05 10.739152 8.639763 -0.013675 2.002869 0.996690 30.715714 84.948996 0.628082 0.372114 -1.126172 -0.000906 0.051989 0.075568 0.091729 0.048596 0.002667 0.069981 0.107987 0.090505 -0.116792 0.033221 0.083570 12.271741 11.582535 -1.642757 -5.288992 8.432193 -0.078342 16.800494 0.000008 31 O 2.623247 4.297383 4.330747 -0.600867 38.447361 0.59454329E+03 0.14663307E+05 9.056964 7.610281 0.342952 2.141067 0.996899 28.711951 76.558372 0.679843 0.365300 -1.133531 0.083670 -0.076666 -0.009691 0.113896 0.025956 0.006340 0.064259 0.140112 0.072405 -0.114895 0.040503 0.074392 10.023142 11.268348 -1.172829 -4.312491 6.107727 0.234303 12.693350 0.000008 32 O 4.098564 3.248715 3.013612 -0.569172 35.576995 0.54972124E+03 0.13311165E+05 8.597393 7.324606 0.267783 2.122368 0.997372 28.227787 74.880370 0.691155 0.365980 -1.131608 -0.016989 0.008097 0.108601 0.110220 -0.006173 0.011712 0.071784 0.062584 -0.157844 -0.105485 0.046550 0.058934 9.307650 10.288650 -4.123321 -1.962478 9.799114 1.691999 7.835186 0.000005 33 O 0.080397 7.735123 6.112753 -0.601782 36.050266 0.51290098E+03 0.12157080E+05 8.539711 6.930871 0.590248 2.217416 0.999238 28.056498 72.672084 0.735761 0.351215 -1.147936 -0.030024 0.082728 0.104000 0.136240 0.005197 0.035324 -0.002469 0.004801 -0.244806 -0.091013 0.037242 0.053771 9.618668 5.841597 -2.531858 0.096222 16.337699 -1.448749 6.676709 0.000003 34 O 7.737957 -0.055988 6.513226 -0.584562 37.261362 0.51668586E+03 0.12294103E+05 8.821917 7.025912 0.367112 2.155183 0.998169 27.931561 72.967394 0.718498 0.358270 -1.139940 0.001986 -0.109641 0.058494 0.124285 -0.013058 0.013967 0.059035 0.034715 -0.222594 -0.104764 0.045355 0.059409 10.061078 6.692156 -3.114717 -1.910395 14.689465 4.354231 8.801614 0.000002 35 O 6.706064 2.744154 2.404853 -0.568449 37.125073 0.56920494E+03 0.13928298E+05 8.932867 7.504105 0.184088 2.095254 0.996807 28.487183 76.409593 0.674709 0.370988 -1.125760 0.053860 -0.021679 0.053081 0.078667 -0.001563 -0.036535 0.080689 0.079900 -0.249361 -0.136194 0.041377 0.094817 9.811925 11.024704 3.603298 2.826061 10.381943 1.373401 8.029129 0.000007 36 O 8.122534 3.789386 3.762236 -0.682554 48.920429 0.75224370E+03 0.19713906E+05 10.739143 8.639754 -0.013674 2.002869 0.996690 30.715700 84.948932 0.628082 0.372114 -1.126173 -0.000906 -0.051989 -0.075568 0.091729 -0.048597 -0.002667 0.069981 0.107987 0.090505 -0.116792 0.033221 0.083570 12.271731 11.582529 1.642760 5.288991 8.432187 -0.078337 16.800476 0.000009 37 O 6.767397 4.793872 0.700325 -0.600867 38.447424 0.59454481E+03 0.14663354E+05 9.056974 7.610292 0.342951 2.141065 0.996899 28.711975 76.558465 0.679842 0.365300 -1.133531 0.083670 0.076666 0.009691 0.113896 -0.025956 -0.006340 0.064260 0.140112 0.072405 -0.114896 0.040504 0.074392 10.023153 11.268360 1.172831 4.312493 6.107734 0.234303 12.693365 0.000008 38 O 8.242714 5.842540 2.017460 -0.569173 35.576994 0.54972136E+03 0.13311168E+05 8.597392 7.324605 0.267785 2.122369 0.997372 28.227800 74.880404 0.691155 0.365980 -1.131608 -0.016989 -0.008097 -0.108602 0.110220 0.006173 -0.011713 0.071783 0.062583 -0.157844 -0.105484 0.046550 0.058934 9.307647 10.288648 4.123321 1.962473 9.799112 1.691995 7.835182 0.000005 39 O 4.224547 -0.244757 8.980464 -0.601782 36.050305 0.51290183E+03 0.12157106E+05 8.539719 6.930879 0.590244 2.217415 0.999238 28.056506 72.672131 0.735761 0.351215 -1.147936 -0.030023 -0.082728 -0.104000 0.136240 -0.005197 -0.035326 -0.002469 0.004800 -0.244806 -0.091014 0.037242 0.053772 9.618678 5.841603 2.531860 -0.096222 16.337712 -1.448754 6.676718 0.000004 40 O 3.593807 7.546354 8.579991 -0.584563 37.261439 0.51668726E+03 0.12294144E+05 8.821930 7.025922 0.367108 2.155182 0.998169 27.931587 72.967489 0.718498 0.358270 -1.139940 0.001987 0.109642 -0.058494 0.124285 0.013059 -0.013967 0.059036 0.034716 -0.222596 -0.104765 0.045356 0.059410 10.061095 6.692164 3.114721 1.910398 14.689490 4.354241 8.801629 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000566 The total net atomic charge of the unit cell is -0.000002 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= 23390 The rms potential error without charges in kcal/mol is= 7.14017 The rms potential error with partial charges in kcal/mol is= 1.55494 The RRMSE value at monopole order= 0.21777 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.55278 The RRMSE value at monopole order with cloud penetration is= 0.21747 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.13896 The RRMSE value at dipole order= 0.15951 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.11896 The RRMSE value at dipole order with cloud penetration= 0.15671 ****************************************************** 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.