40 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 7.233500 0.000000 0.000000 }, { -0.934462 7.569841 0.000000 }, { -3.149516 -3.784941 10.108193 }] Ga 0.000002 -0.000012 5.958375 1.443517 Ga 3.149520 3.784912 4.149818 1.443517 Ga -2.041989 1.892450 5.054097 1.476426 Ga 2.041992 -1.892471 5.054097 1.475210 H 4.849838 -0.115378 6.555365 0.437372 H -1.387543 5.556253 4.831716 0.407136 H 2.383666 0.115351 6.555365 0.436682 H 0.453084 2.013568 4.831716 0.408204 H -1.700316 3.900278 3.552828 0.437371 H 4.537065 -1.771353 5.276477 0.407135 H 0.765856 3.669549 3.552828 0.436682 H 2.696438 1.771332 5.276477 0.408203 H 3.692722 2.255813 0.000000 0.126359 H 2.606316 5.314028 0.000000 0.126360 C 0.643494 -2.323957 7.572250 0.608753 C 0.469858 -3.062019 8.861448 -0.020103 C -0.643489 2.323926 7.572250 0.608246 C -0.469853 3.061983 8.861448 -0.020621 C 2.506028 6.108857 2.535943 0.608753 C 2.679664 6.846919 1.246745 -0.020103 C 3.793011 1.460974 2.535943 0.608245 C 3.619375 0.722917 1.246745 -0.020620 C 3.637341 1.362571 0.000000 -0.127594 C 2.661697 6.207270 0.000000 -0.127593 O -1.935124 0.120273 5.863965 -0.909694 O 0.182198 -1.429650 4.688786 -0.882333 O -0.105420 -1.312928 7.454186 -0.553042 O 0.618218 4.825684 6.768042 -0.547073 O 1.935128 -0.120297 5.863965 -0.908339 O -0.182196 1.429631 4.688786 -0.883690 O 0.105424 1.312898 7.454186 -0.553518 O -1.552676 2.744129 6.768042 -0.546081 O 5.084646 3.664627 4.244228 -0.909694 O 2.967324 5.214550 5.419407 -0.882331 O 3.254942 5.097828 2.654007 -0.553042 O 2.531304 -1.040784 3.340151 -0.547072 O 1.214394 3.905197 4.244228 -0.908340 O 3.331718 2.355269 5.419407 -0.883689 O 3.044098 2.472002 2.654007 -0.553518 O 4.702198 1.040771 3.340151 -0.546080 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 Ga 0.000002 -0.000012 5.958375 1.443517 67.230012 0.12355861E+04 0.35350783E+05 12.658345 10.659698 0.596172 2.087843 0.998449 40.653269 104.339164 0.620772 0.344864 -1.190224 -0.000346 -0.000041 -0.047500 0.047501 0.022567 -0.000190 0.000545 0.129784 0.187552 -0.099965 0.037445 0.062520 14.704660 15.389462 -4.717984 -0.003001 18.049985 0.002287 10.674533 0.000026 2 Ga 3.149520 3.784912 4.149818 1.443517 67.230033 0.12355865E+04 0.35350796E+05 12.658349 10.659701 0.596171 2.087843 0.998449 40.653282 104.339205 0.620772 0.344864 -1.190223 0.000345 0.000040 0.047500 0.047501 0.022568 -0.000191 0.000544 0.129784 0.187553 -0.099965 0.037445 0.062520 14.704666 15.389470 -4.717987 -0.003002 18.049990 0.002286 10.674538 0.000019 3 Ga -2.041989 1.892450 5.054097 1.476426 67.937408 0.12431547E+04 0.35628497E+05 12.628208 10.579406 0.525585 2.070007 0.997728 40.356400 103.731229 0.633002 0.337620 -1.196327 0.000000 0.000000 0.000000 0.000000 -0.054274 -0.070252 0.046164 -0.140873 -0.176920 -0.120797 -0.021075 0.141871 14.788459 16.985399 -2.736309 5.138626 13.833952 -0.688781 13.546026 0.000031 4 Ga 2.041992 -1.892471 5.054097 1.475210 68.008053 0.12445763E+04 0.35680503E+05 12.636187 10.584512 0.526929 2.069897 0.997837 40.388610 103.840598 0.632915 0.337560 -1.196345 -0.000000 0.000000 0.000000 0.000000 -0.054331 0.070145 -0.044870 -0.140755 -0.175881 -0.120567 -0.020426 0.140993 14.799259 16.999947 -2.741035 -5.142241 13.842675 0.684082 13.555153 0.000022 5 H 4.849838 -0.115378 6.555365 0.437372 0.441679 0.27768680E+01 0.21578897E+02 1.098202 1.093108 -1.224581 2.502420 0.999978 2.134117 5.877801 0.488461 1.613623 -0.648728 -0.016249 -0.011530 0.022030 0.029703 -0.000056 -0.009933 -0.004457 0.004706 0.028041 -0.010082 -0.005607 0.015688 1.097818 1.144905 0.063599 -0.070006 1.058279 -0.045697 1.090271 0.000003 6 H -1.387543 5.556253 4.831716 0.407136 0.432578 0.26586947E+01 0.20827629E+02 1.138154 1.108293 -1.525137 2.302577 0.997229 2.673742 7.865242 0.451298 1.732494 -0.625354 -0.018707 -0.009723 -0.000755 0.021096 -0.000388 -0.003927 -0.003608 0.005830 0.000430 -0.006133 0.000086 0.006047 1.159356 1.269725 0.198307 0.013333 1.227513 0.035295 0.980830 -0.000003 7 H 2.383666 0.115351 6.555365 0.436682 0.440487 0.27613564E+01 0.21395326E+02 1.088873 1.083941 -1.223907 2.499731 0.999979 2.125525 5.816177 0.495438 1.595586 -0.651557 0.016315 0.011642 0.022394 0.030054 0.000003 0.009971 0.004507 0.005047 0.028150 -0.010117 -0.005684 0.015800 1.088475 1.134845 0.062637 0.068999 1.049489 0.044915 1.081090 0.000003 8 H 0.453084 2.013568 4.831716 0.408204 0.434922 0.26795498E+01 0.21049805E+02 1.145511 1.115109 -1.557411 2.287825 0.997000 2.692464 7.953298 0.448039 1.740219 -0.624132 0.017878 0.009505 -0.001084 0.020276 -0.000120 0.004044 0.003576 0.006215 -0.000297 -0.006136 -0.000184 0.006320 1.167039 1.278920 0.200848 -0.013434 1.235891 -0.035542 0.986305 -0.000003 9 H -1.700316 3.900278 3.552828 0.437371 0.441680 0.27768756E+01 0.21578970E+02 1.098204 1.093110 -1.224580 2.502420 0.999978 2.134120 5.877811 0.488461 1.613624 -0.648728 0.016249 0.011530 -0.022030 0.029703 -0.000056 -0.009933 -0.004457 0.004706 0.028041 -0.010082 -0.005607 0.015688 1.097820 1.144907 0.063599 -0.070006 1.058281 -0.045697 1.090272 0.000003 10 H 4.537065 -1.771353 5.276477 0.407135 0.432579 0.26586968E+01 0.20827651E+02 1.138155 1.108294 -1.525139 2.302576 0.997229 2.673744 7.865252 0.451297 1.732496 -0.625354 0.018707 0.009723 0.000755 0.021096 -0.000388 -0.003927 -0.003608 0.005830 0.000430 -0.006133 0.000086 0.006047 1.159357 1.269727 0.198308 0.013333 1.227515 0.035295 0.980831 -0.000003 11 H 0.765856 3.669549 3.552828 0.436682 0.440488 0.27613598E+01 0.21395358E+02 1.088873 1.083942 -1.223906 2.499731 0.999979 2.125526 5.816180 0.495438 1.595585 -0.651557 -0.016315 -0.011642 -0.022394 0.030054 0.000003 0.009971 0.004507 0.005047 0.028150 -0.010117 -0.005684 0.015800 1.088475 1.134846 0.062637 0.068999 1.049490 0.044915 1.081090 0.000003 12 H 2.696438 1.771332 5.276477 0.408203 0.434922 0.26795552E+01 0.21049860E+02 1.145513 1.115111 -1.557413 2.287823 0.997000 2.692468 7.953315 0.448038 1.740221 -0.624132 -0.017878 -0.009505 0.001084 0.020276 -0.000120 0.004044 0.003575 0.006215 -0.000297 -0.006136 -0.000184 0.006320 1.167041 1.278922 0.200849 -0.013434 1.235893 -0.035542 0.986307 -0.000003 13 H 3.692722 2.255813 0.000000 0.126359 0.940014 0.67449589E+01 0.62984108E+02 1.541853 1.486864 -0.876993 2.479799 0.999467 3.174469 8.460654 0.533654 1.229121 -0.721428 0.000653 0.040521 -0.000115 0.040526 0.004321 -0.000022 0.000018 -0.020924 -0.005075 -0.010473 -0.001692 0.012165 1.546012 1.191172 0.014263 0.000007 1.956525 0.000015 1.490339 0.000000 14 H 2.606316 5.314028 0.000000 0.126360 0.940014 0.67449555E+01 0.62984067E+02 1.541852 1.486863 -0.876993 2.479798 0.999467 3.174468 8.460650 0.533654 1.229120 -0.721428 -0.000653 -0.040521 0.000115 0.040526 0.004321 -0.000022 0.000018 -0.020925 -0.005076 -0.010474 -0.001692 0.012165 1.546011 1.191171 0.014263 0.000007 1.956524 0.000015 1.490338 0.000000 15 C 0.643494 -2.323957 7.572250 0.608753 24.935577 0.26375989E+03 0.55295643E+04 7.890354 5.776560 -0.096744 2.022220 0.999252 22.437272 63.002758 0.615833 0.474418 -1.019478 0.000289 0.023446 -0.043733 0.049622 0.053390 0.048807 0.069936 0.020190 -0.101298 -0.086922 -0.030120 0.117041 9.462922 6.760712 -1.781812 -2.014997 9.479815 -3.239397 12.148240 0.000024 16 C 0.469858 -3.062019 8.861448 -0.020103 42.056605 0.45517915E+03 0.10715265E+05 10.419519 7.051145 -0.044396 1.990211 0.999013 27.226327 75.763473 0.635210 0.409608 -1.079521 -0.013165 -0.000133 0.039436 0.041575 -0.021493 0.010007 0.002517 0.037572 -0.101880 -0.036418 -0.009926 0.046344 13.380170 5.166301 0.615445 -0.833275 12.906110 -2.156914 22.068099 -0.000001 17 C -0.643489 2.323926 7.572250 0.608246 24.929809 0.26369400E+03 0.55279528E+04 7.890310 5.776740 -0.098710 2.021679 0.999273 22.433440 62.994965 0.615666 0.474566 -1.019378 0.000599 -0.024136 -0.043368 0.049635 0.053576 -0.049812 -0.069128 0.020395 -0.101081 -0.086307 -0.031003 0.117309 9.462784 6.760458 -1.781636 2.014829 9.479961 3.239604 12.147934 0.000022 18 C -0.469853 3.061983 8.861448 -0.020621 42.040240 0.45503021E+03 0.10710264E+05 10.414395 7.048196 -0.042313 1.990998 0.999006 27.223306 75.735493 0.635622 0.409399 -1.079721 0.013252 0.000602 0.039064 0.041255 -0.021077 -0.010152 -0.001426 0.038197 -0.102406 -0.036242 -0.010213 0.046456 13.373010 5.163928 0.615036 0.831994 12.900313 2.155151 22.054789 -0.000002 19 C 2.506028 6.108857 2.535943 0.608753 24.935582 0.26375996E+03 0.55295660E+04 7.890354 5.776560 -0.096744 2.022220 0.999252 22.437275 63.002763 0.615833 0.474418 -1.019478 -0.000290 -0.023446 0.043733 0.049622 0.053389 0.048807 0.069936 0.020190 -0.101298 -0.086922 -0.030120 0.117041 9.462922 6.760711 -1.781812 -2.014996 9.479816 -3.239398 12.148239 0.000024 20 C 2.679664 6.846919 1.246745 -0.020103 42.056624 0.45517939E+03 0.10715273E+05 10.419522 7.051147 -0.044396 1.990211 0.999013 27.226335 75.763505 0.635210 0.409608 -1.079521 0.013165 0.000133 -0.039436 0.041575 -0.021493 0.010007 0.002517 0.037572 -0.101879 -0.036418 -0.009926 0.046344 13.380175 5.166303 0.615445 -0.833275 12.906116 -2.156916 22.068106 -0.000002 21 C 3.793011 1.460974 2.535943 0.608245 24.929829 0.26369425E+03 0.55279593E+04 7.890315 5.776743 -0.098712 2.021678 0.999273 22.433451 62.995006 0.615666 0.474566 -1.019378 -0.000599 0.024136 0.043368 0.049635 0.053577 -0.049812 -0.069128 0.020394 -0.101081 -0.086307 -0.031003 0.117310 9.462790 6.760461 -1.781637 2.014830 9.479967 3.239607 12.147942 0.000023 22 C 3.619375 0.722917 1.246745 -0.020620 42.040244 0.45503029E+03 0.10710266E+05 10.414393 7.048195 -0.042313 1.990998 0.999006 27.223311 75.735499 0.635623 0.409399 -1.079721 -0.013252 -0.000602 -0.039064 0.041255 -0.021077 -0.010152 -0.001426 0.038195 -0.102405 -0.036242 -0.010213 0.046455 13.373007 5.163927 0.615036 0.831994 12.900311 2.155150 22.054783 -0.000002 23 C 3.637341 1.362571 0.000000 -0.127594 37.774396 0.42958638E+03 0.10094850E+05 9.904372 7.006744 -0.020428 1.965720 0.999486 29.564490 85.676075 0.608196 0.428562 -1.053921 -0.008686 -0.024301 0.000293 0.025808 -0.002703 -0.000188 0.000311 -0.002589 -0.136214 -0.045407 0.019705 0.025701 12.248920 4.849280 0.150908 -0.000282 9.653411 0.000019 22.244068 0.000017 24 C 2.661697 6.207270 0.000000 -0.127593 37.774386 0.42958627E+03 0.10094846E+05 9.904370 7.006743 -0.020428 1.965721 0.999486 29.564486 85.676054 0.608196 0.428562 -1.053921 0.008686 0.024301 -0.000293 0.025808 -0.002703 -0.000187 0.000311 -0.002590 -0.136214 -0.045407 0.019705 0.025702 12.248916 4.849279 0.150908 -0.000281 9.653408 0.000018 22.244061 0.000017 25 O -1.935124 0.120273 5.863965 -0.909694 40.167155 0.75953591E+03 0.19882704E+05 9.285042 8.485613 -0.069417 1.995780 0.992887 31.223461 85.314511 0.658157 0.355508 -1.143131 -0.007757 -0.027458 -0.056491 0.063287 0.005782 -0.059926 -0.031604 0.037781 0.154683 -0.059762 -0.035659 0.095421 10.008841 11.981723 0.209921 0.807166 10.749310 -1.382565 7.295490 0.000018 26 O 0.182198 -1.429650 4.688786 -0.882333 37.620892 0.70377929E+03 0.18130947E+05 8.925445 8.178925 -0.055527 1.997277 0.994938 31.213063 85.460795 0.667014 0.356441 -1.138876 0.005649 0.048128 -0.082505 0.095683 0.046042 -0.008200 0.000397 0.000388 -0.178628 -0.060597 -0.015443 0.076040 9.601875 12.172741 0.335345 -0.263737 9.948526 1.164356 6.684358 0.000011 27 O -0.105420 -1.312928 7.454186 -0.553042 34.803516 0.49969528E+03 0.11783338E+05 8.439903 6.892296 0.369354 2.178494 0.997757 27.034574 70.160936 0.728600 0.356495 -1.142084 0.004957 -0.024470 0.027014 0.036785 -0.002291 0.058470 0.019212 -0.022200 -0.152214 -0.087670 0.034752 0.052918 9.560525 7.148604 -3.745825 1.169877 13.481191 -3.762217 8.051780 0.000012 28 O 0.618218 4.825684 6.768042 -0.547073 35.564889 0.54016762E+03 0.13004759E+05 8.648346 7.241736 0.170694 2.114788 0.996985 27.340042 71.993396 0.698786 0.364073 -1.134644 0.002449 -0.026385 0.020516 0.033512 0.007535 -0.035733 0.063960 0.076820 -0.021034 -0.092547 0.023624 0.068923 9.770548 9.650637 -0.385271 -5.494531 7.071554 -0.405701 12.589454 0.000006 29 O 1.935128 -0.120297 5.863965 -0.908339 40.118237 0.75826687E+03 0.19840863E+05 9.285087 8.485887 -0.202036 1.962410 0.994163 31.187743 85.193854 0.657301 0.356126 -1.142653 0.008122 0.027337 -0.056102 0.062935 0.005247 0.059859 0.031909 0.038202 0.153580 -0.060330 -0.034870 0.095199 10.009470 11.982276 0.208144 -0.812507 10.753784 1.379465 7.292348 0.000017 30 O -0.182196 1.429631 4.688786 -0.883690 37.551766 0.70206028E+03 0.18073984E+05 8.906584 8.160849 -0.043981 2.000781 0.994972 31.200348 85.370976 0.668804 0.355736 -1.139542 -0.005611 -0.049002 -0.082501 0.096120 0.045249 0.008324 -0.000626 0.000664 -0.175928 -0.059773 -0.015024 0.074797 9.581298 12.147866 0.343804 0.264056 9.927465 -1.158932 6.668563 0.000011 31 O 0.105424 1.312898 7.454186 -0.553518 34.827696 0.50012215E+03 0.11796398E+05 8.444969 6.896275 0.366736 2.177720 0.997767 27.043565 70.202426 0.728196 0.356602 -1.141952 -0.004834 0.024160 0.027349 0.036811 -0.002502 -0.058617 -0.018819 -0.021143 -0.151334 -0.087434 0.034600 0.052834 9.566485 7.152088 -3.747547 -1.170526 13.489788 3.765457 8.057578 0.000012 32 O -1.552676 2.744129 6.768042 -0.546081 35.523443 0.53944687E+03 0.12982646E+05 8.640436 7.235927 0.169207 2.114512 0.996917 27.327004 71.938169 0.699231 0.363974 -1.134758 -0.001067 0.026189 0.021420 0.033850 0.007431 0.036615 -0.064004 0.077678 -0.020136 -0.092977 0.023011 0.069966 9.760864 9.641966 -0.385551 5.488088 7.065350 0.404039 12.575277 0.000005 33 O 5.084646 3.664627 4.244228 -0.909694 40.167192 0.75953679E+03 0.19882733E+05 9.285046 8.485616 -0.069414 1.995780 0.992887 31.223482 85.314580 0.658157 0.355508 -1.143131 0.007757 0.027457 0.056491 0.063287 0.005782 -0.059926 -0.031604 0.037781 0.154684 -0.059762 -0.035659 0.095421 10.008846 11.981731 0.209920 0.807167 10.749313 -1.382566 7.295495 0.000019 34 O 2.967324 5.214550 5.419407 -0.882331 37.620876 0.70377882E+03 0.18130932E+05 8.925441 8.178921 -0.055527 1.997277 0.994938 31.213056 85.460767 0.667014 0.356441 -1.138876 -0.005649 -0.048128 0.082505 0.095683 0.046042 -0.008200 0.000397 0.000388 -0.178628 -0.060597 -0.015443 0.076040 9.601871 12.172740 0.335348 -0.263739 9.948519 1.164355 6.684354 0.000011 35 O 3.254942 5.097828 2.654007 -0.553042 34.803539 0.49969564E+03 0.11783349E+05 8.439907 6.892298 0.369355 2.178494 0.997757 27.034583 70.160969 0.728600 0.356495 -1.142084 -0.004957 0.024470 -0.027014 0.036784 -0.002290 0.058470 0.019212 -0.022200 -0.152214 -0.087671 0.034752 0.052918 9.560530 7.148607 -3.745826 1.169878 13.481198 -3.762220 8.051785 0.000014 36 O 2.531304 -1.040784 3.340151 -0.547072 35.564844 0.54016691E+03 0.13004737E+05 8.648338 7.241730 0.170696 2.114789 0.996985 27.340026 71.993331 0.698787 0.364073 -1.134644 -0.002449 0.026385 -0.020516 0.033512 0.007535 -0.035733 0.063960 0.076820 -0.021034 -0.092547 0.023624 0.068923 9.770538 9.650628 -0.385272 -5.494522 7.071548 -0.405699 12.589438 0.000007 37 O 1.214394 3.905197 4.244228 -0.908340 40.118265 0.75826751E+03 0.19840884E+05 9.285092 8.485891 -0.202036 1.962410 0.994163 31.187758 85.193910 0.657300 0.356126 -1.142653 -0.008122 -0.027337 0.056102 0.062935 0.005247 0.059859 0.031909 0.038203 0.153579 -0.060330 -0.034869 0.095199 10.009475 11.982284 0.208143 -0.812509 10.753788 1.379468 7.292353 0.000017 38 O 3.331718 2.355269 5.419407 -0.883689 37.551770 0.70206029E+03 0.18073984E+05 8.906583 8.160848 -0.043980 2.000781 0.994972 31.200352 85.370986 0.668805 0.355736 -1.139543 0.005611 0.049001 0.082500 0.096119 0.045250 0.008324 -0.000626 0.000664 -0.175929 -0.059773 -0.015024 0.074797 9.581298 12.147868 0.343805 0.264057 9.927464 -1.158932 6.668562 0.000010 39 O 3.044098 2.472002 2.654007 -0.553518 34.827679 0.50012183E+03 0.11796388E+05 8.444966 6.896273 0.366737 2.177720 0.997767 27.043559 70.202401 0.728196 0.356602 -1.141952 0.004834 -0.024160 -0.027349 0.036811 -0.002502 -0.058617 -0.018820 -0.021143 -0.151333 -0.087434 0.034600 0.052834 9.566481 7.152085 -3.747546 -1.170526 13.489782 3.765456 8.057575 0.000014 40 O 4.702198 1.040771 3.340151 -0.546080 35.523410 0.53944632E+03 0.12982629E+05 8.640429 7.235922 0.169211 2.114513 0.996917 27.326994 71.938123 0.699231 0.363974 -1.134758 0.001067 -0.026189 -0.021420 0.033850 0.007431 0.036615 -0.064004 0.077678 -0.020137 -0.092977 0.023011 0.069966 9.760856 9.641958 -0.385552 5.488082 7.065344 0.404037 12.575265 0.000005 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000410 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= 16976 The rms potential error without charges in kcal/mol is= 7.02899 The rms potential error with partial charges in kcal/mol is= 0.42043 The RRMSE value at monopole order= 0.05981 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.41138 The RRMSE value at monopole order with cloud penetration is= 0.05853 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.49512 The RRMSE value at dipole order= 0.07044 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.51587 The RRMSE value at dipole order with cloud penetration= 0.07339 ****************************************************** 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.