40 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 6.994100 0.000000 0.000000 }, { -0.713417 7.454942 0.000000 }, { -3.140287 -3.727487 10.023970 }] Al 0.000032 -0.000009 5.917751 1.636543 Al 3.140364 3.727464 4.106219 1.636543 Al -1.926852 1.863728 5.011985 1.690155 Al 1.926907 -1.863743 5.011985 1.688464 H 4.696070 -0.104380 6.495533 0.470392 H -1.202050 5.471920 4.791458 0.437671 H 2.298100 0.104359 6.495533 0.470220 H 0.488685 1.983007 4.791458 0.436838 H -1.555674 3.831835 3.528437 0.470392 H 4.342446 -1.744465 5.232512 0.437671 H 0.842296 3.623096 3.528437 0.470220 H 2.651711 1.744448 5.232512 0.436838 H 3.637386 2.326687 0.000000 0.130196 H 2.643297 5.128255 0.000000 0.130196 C 0.575888 -2.282715 7.532011 0.633101 C 0.399017 -3.028957 8.825103 -0.024361 C -0.575806 2.282691 7.532011 0.630970 C -0.398921 3.028929 8.825103 -0.023791 C 2.564508 6.010170 2.491959 0.633101 C 2.741379 6.756412 1.198867 -0.024361 C 3.716202 1.444764 2.491959 0.630970 C 3.539317 0.698526 1.198867 -0.023791 C 3.579858 1.378419 0.000000 -0.121739 C 2.700825 6.076523 0.000000 -0.121739 O -1.864517 0.181891 5.849989 -1.013718 O 0.150276 -1.423901 4.681194 -0.989844 O -0.158600 -1.258406 7.373632 -0.604395 O 0.726565 4.737605 6.710046 -0.576462 O 1.864581 -0.181910 5.849989 -1.012703 O -0.150225 1.423886 4.681194 -0.988971 O 0.158680 1.258382 7.373632 -0.603566 O -1.439909 2.717316 6.710046 -0.575692 O 5.004913 3.545564 4.173981 -1.013718 O 2.990120 5.151356 5.342776 -0.989844 O 3.298996 4.985861 2.650338 -0.604395 O 2.413831 -1.010150 3.313924 -0.576462 O 1.275815 3.909365 4.173981 -1.012703 O 3.290621 2.303569 5.342776 -0.988971 O 2.981716 2.469073 2.650338 -0.603566 O 4.580305 1.010139 3.313924 -0.575691 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 Al 0.000032 -0.000009 5.917751 1.636543 33.754399 0.52854355E+03 0.13386146E+05 11.900014 9.879680 -0.432145 1.798653 0.999816 30.099414 97.641175 0.349217 0.692526 -0.913450 -0.000215 -0.000515 -0.038127 0.038131 0.024135 0.000031 -0.000221 0.112638 0.157126 -0.087461 0.035085 0.052376 13.993203 14.645880 -4.787405 -0.000262 17.169847 -0.000047 10.163881 -0.000001 2 Al 3.140364 3.727464 4.106219 1.636543 33.754410 0.52854363E+03 0.13386148E+05 11.900016 9.879680 -0.432145 1.798653 0.999816 30.099375 97.641031 0.349217 0.692526 -0.913450 0.000215 0.000515 0.038127 0.038131 0.024135 0.000031 -0.000221 0.112638 0.157126 -0.087461 0.035085 0.052376 13.993207 14.645873 -4.787409 -0.000256 17.169862 -0.000057 10.163886 -0.000001 3 Al -1.926852 1.863728 5.011985 1.690155 33.956259 0.52332340E+03 0.13222050E+05 11.945961 9.843966 -0.494969 1.788770 0.999832 29.242401 94.769339 0.349121 0.694387 -0.912771 -0.000000 -0.000000 0.000000 0.000000 -0.034289 -0.064156 0.029893 -0.116506 -0.144027 -0.105655 -0.001349 0.107004 14.143796 16.580439 -3.168381 4.783631 13.269396 -1.200950 12.581554 -0.000001 4 Al 1.926907 -1.863743 5.011985 1.688464 34.063413 0.52535274E+03 0.13288829E+05 11.979339 9.869357 -0.501674 1.785563 0.999846 29.347311 95.227044 0.348267 0.695277 -0.912296 0.000000 0.000000 0.000000 0.000000 -0.034478 0.065077 -0.029412 -0.116342 -0.145075 -0.106654 -0.000481 0.107134 14.185544 16.635029 -3.179851 -4.802615 13.304771 1.204996 12.616831 -0.000001 5 H 4.696070 -0.104380 6.495533 0.470392 0.342834 0.19829262E+01 0.14190950E+02 0.935199 0.930361 -1.306568 2.497775 0.999946 1.894126 5.036300 0.522846 1.636921 -0.645228 -0.015100 -0.010656 0.019921 0.027174 0.000424 -0.008263 -0.003654 0.002996 0.022444 -0.007946 -0.004898 0.012843 0.935972 0.976376 0.053936 -0.047014 0.912506 -0.043129 0.919035 -0.000005 6 H -1.202050 5.471920 4.791458 0.437671 0.354491 0.20649601E+01 0.15254532E+02 1.021530 0.998148 -1.400325 2.396788 0.998907 2.407868 6.980225 0.458258 1.809294 -0.615831 -0.016302 -0.009143 -0.001822 0.018779 -0.001309 -0.003785 -0.004036 0.005605 0.004047 -0.006853 0.000912 0.005941 1.038646 1.147896 0.159622 0.015763 1.079084 0.034011 0.888959 -0.000004 7 H 2.298100 0.104359 6.495533 0.470220 0.343377 0.19872478E+01 0.14231259E+02 0.936629 0.931733 -1.306954 2.497650 0.999956 1.896078 5.045050 0.522099 1.638182 -0.645029 0.014988 0.010617 0.019911 0.027089 0.000519 0.008370 0.003657 0.002882 0.022128 -0.007945 -0.004929 0.012874 0.937404 0.977867 0.054188 0.047327 0.913809 0.043354 0.920536 -0.000005 8 H 0.488685 1.983007 4.791458 0.436838 0.355765 0.20746532E+01 0.15344817E+02 1.024078 1.000553 -1.403048 2.394982 0.998832 2.414247 7.004061 0.457640 1.809532 -0.615782 0.016351 0.008868 -0.001472 0.018660 -0.001375 0.003778 0.004155 0.005571 0.004345 -0.006983 0.001004 0.005979 1.041285 1.151047 0.160346 -0.015854 1.081881 -0.034161 0.890927 -0.000004 9 H -1.555674 3.831835 3.528437 0.470392 0.342834 0.19829262E+01 0.14190950E+02 0.935199 0.930361 -1.306568 2.497775 0.999946 1.894126 5.036300 0.522846 1.636921 -0.645228 0.015100 0.010656 -0.019921 0.027174 0.000424 -0.008263 -0.003654 0.002996 0.022444 -0.007946 -0.004898 0.012843 0.935972 0.976376 0.053936 -0.047014 0.912506 -0.043129 0.919035 -0.000005 10 H 4.342446 -1.744465 5.232512 0.437671 0.354491 0.20649606E+01 0.15254536E+02 1.021530 0.998148 -1.400325 2.396788 0.998907 2.407868 6.980224 0.458258 1.809293 -0.615831 0.016302 0.009143 0.001822 0.018779 -0.001309 -0.003785 -0.004036 0.005605 0.004047 -0.006853 0.000912 0.005941 1.038646 1.147896 0.159622 0.015763 1.079083 0.034011 0.888959 -0.000004 11 H 0.842296 3.623096 3.528437 0.470220 0.343377 0.19872478E+01 0.14231259E+02 0.936629 0.931733 -1.306954 2.497650 0.999956 1.896078 5.045050 0.522099 1.638182 -0.645029 -0.014988 -0.010617 -0.019911 0.027089 0.000519 0.008370 0.003657 0.002882 0.022128 -0.007945 -0.004929 0.012874 0.937404 0.977867 0.054188 0.047327 0.913809 0.043354 0.920536 -0.000005 12 H 2.651711 1.744448 5.232512 0.436838 0.355757 0.20746006E+01 0.15344368E+02 1.024075 1.000551 -1.403048 2.394982 0.998832 2.414232 7.004059 0.457632 1.809569 -0.615777 -0.016351 -0.008868 0.001472 0.018660 -0.001375 0.003778 0.004155 0.005571 0.004345 -0.006983 0.001004 0.005979 1.041282 1.151042 0.160344 -0.015854 1.081877 -0.034161 0.890926 -0.000004 13 H 3.637386 2.326687 0.000000 0.130196 1.088567 0.80427097E+01 0.78481804E+02 1.700971 1.623362 -1.025423 2.403207 0.997623 3.345992 9.116855 0.510834 1.228739 -0.721468 -0.000217 0.041287 -0.000036 0.041288 0.003905 0.000034 0.000035 -0.023899 -0.004398 -0.011839 -0.001466 0.013305 1.709103 1.284083 0.024516 -0.000002 2.240930 -0.000004 1.602295 -0.000005 14 H 2.643297 5.128255 0.000000 0.130196 1.088567 0.80427097E+01 0.78481804E+02 1.700971 1.623362 -1.025423 2.403207 0.997623 3.345992 9.116855 0.510834 1.228739 -0.721468 0.000217 -0.041287 0.000036 0.041288 0.003905 0.000034 0.000035 -0.023899 -0.004398 -0.011839 -0.001466 0.013305 1.709103 1.284083 0.024516 -0.000002 2.240930 -0.000004 1.602295 -0.000005 15 C 0.575888 -2.282715 7.532011 0.633101 24.204370 0.25452062E+03 0.52885076E+04 7.775069 5.687239 -0.080557 2.033540 0.998995 22.030464 61.585060 0.618564 0.476553 -1.018336 0.002292 0.030616 -0.046420 0.055654 0.052942 0.050664 0.069399 0.024689 -0.115891 -0.090040 -0.028310 0.118349 9.336491 6.416425 -1.610579 -1.952113 9.422735 -3.349529 12.170313 -0.000069 16 C 0.399017 -3.028957 8.825103 -0.024361 40.636454 0.43497011E+03 0.10133629E+05 10.217103 6.894877 -0.058169 1.988670 0.998981 27.015977 75.022591 0.641469 0.409850 -1.078329 -0.010526 -0.013207 0.040659 0.044027 -0.023347 0.005092 -0.002778 0.057769 -0.092146 -0.031197 -0.021693 0.052890 13.072447 5.058410 0.889891 -0.771399 12.941054 -1.885450 21.217877 0.000028 17 C -0.575806 2.282691 7.532011 0.630970 24.213028 0.25463195E+03 0.52912733E+04 7.775989 5.687912 -0.085452 2.032270 0.998934 22.036107 61.598669 0.618635 0.476457 -1.018411 -0.000567 -0.031351 -0.045172 0.054988 0.053498 -0.051240 -0.069244 0.026004 -0.118793 -0.090657 -0.028586 0.119243 9.337581 6.416875 -1.610604 1.952149 9.423970 3.350338 12.171899 -0.000069 18 C -0.398921 3.028929 8.825103 -0.023791 40.634167 0.43492906E+03 0.10132573E+05 10.217299 6.894970 -0.059450 1.988220 0.998987 27.014207 75.020684 0.641397 0.409900 -1.078282 0.009592 0.012611 0.040823 0.043790 -0.022984 -0.004535 0.002817 0.058936 -0.086573 -0.029410 -0.022725 0.052135 13.072748 5.058542 0.889969 0.771990 12.941065 1.885641 21.218636 0.000028 19 C 2.564508 6.010170 2.491959 0.633101 24.204373 0.25452064E+03 0.52885082E+04 7.775069 5.687239 -0.080557 2.033540 0.998995 22.030465 61.585061 0.618564 0.476553 -1.018336 -0.002292 -0.030616 0.046420 0.055654 0.052942 0.050664 0.069399 0.024689 -0.115891 -0.090040 -0.028310 0.118349 9.336492 6.416425 -1.610579 -1.952112 9.422736 -3.349530 12.170315 -0.000069 20 C 2.741379 6.756412 1.198867 -0.024361 40.636456 0.43497011E+03 0.10133629E+05 10.217103 6.894877 -0.058169 1.988670 0.998981 27.015977 75.022593 0.641469 0.409850 -1.078329 0.010526 0.013207 -0.040659 0.044027 -0.023347 0.005092 -0.002778 0.057769 -0.092146 -0.031197 -0.021693 0.052890 13.072448 5.058410 0.889890 -0.771399 12.941055 -1.885450 21.217880 0.000028 21 C 3.716202 1.444764 2.491959 0.630970 24.213025 0.25463194E+03 0.52912731E+04 7.775988 5.687912 -0.085451 2.032270 0.998934 22.036106 61.598665 0.618635 0.476457 -1.018411 0.000567 0.031351 0.045172 0.054988 0.053498 -0.051240 -0.069244 0.026004 -0.118793 -0.090657 -0.028586 0.119243 9.337579 6.416872 -1.610602 1.952147 9.423969 3.350339 12.171897 -0.000069 22 C 3.539317 0.698526 1.198867 -0.023791 40.634166 0.43492906E+03 0.10132573E+05 10.217299 6.894970 -0.059450 1.988221 0.998987 27.014207 75.020684 0.641397 0.409900 -1.078282 -0.009592 -0.012611 -0.040823 0.043790 -0.022984 -0.004535 0.002817 0.058936 -0.086573 -0.029410 -0.022725 0.052135 13.072747 5.058542 0.889968 0.771989 12.941065 1.885641 21.218635 0.000028 23 C 3.579858 1.378419 0.000000 -0.121739 36.790779 0.42134416E+03 0.98336799E+04 9.633136 6.859628 0.094771 2.004707 0.999687 29.161540 83.672512 0.626659 0.418789 -1.062135 -0.009699 -0.021839 -0.000287 0.023897 -0.005707 -0.000146 0.000370 0.017785 -0.116584 -0.038864 0.008866 0.029998 11.754625 4.677721 0.291030 0.000234 9.988239 -0.000046 20.597915 -0.000041 24 C 2.700825 6.076523 0.000000 -0.121739 36.790781 0.42134417E+03 0.98336801E+04 9.633136 6.859628 0.094771 2.004707 0.999687 29.161540 83.672514 0.626659 0.418789 -1.062135 0.009699 0.021839 0.000287 0.023897 -0.005707 -0.000146 0.000370 0.017785 -0.116584 -0.038864 0.008866 0.029998 11.754626 4.677722 0.291029 0.000234 9.988239 -0.000047 20.597917 -0.000041 25 O -1.864517 0.181891 5.849989 -1.013718 42.226418 0.80102721E+03 0.21247799E+05 9.602724 8.643643 -0.240090 1.937326 0.993132 31.969988 87.910177 0.660179 0.349766 -1.147887 -0.045814 -0.046517 -0.047655 0.080832 0.012518 -0.055737 0.004654 0.033150 0.215414 -0.062844 -0.035396 0.098240 10.467410 12.607948 -0.129905 1.083673 11.304431 -1.701812 7.489852 0.000004 26 O 0.150276 -1.423901 4.681194 -0.989844 39.721018 0.75339250E+03 0.19714354E+05 9.179766 8.339518 -0.166781 1.957851 0.994465 31.954288 87.766039 0.676165 0.346172 -1.148866 -0.022030 0.040605 -0.126605 0.134769 0.055865 -0.007809 -0.023438 -0.028502 -0.084018 -0.048012 -0.028850 0.076862 9.957462 12.926074 -0.038787 -0.259455 10.089581 1.293691 6.856730 0.000002 27 O -0.158600 -1.258406 7.373632 -0.604395 36.290438 0.52663376E+03 0.12575104E+05 8.642585 7.029277 0.272517 2.140450 0.997436 27.553225 71.815043 0.729053 0.351839 -1.146533 -0.004523 -0.040556 0.050365 0.064822 -0.002682 0.065996 0.038417 0.002389 -0.212871 -0.111201 0.037110 0.074090 9.819880 7.067782 -3.633392 1.160960 14.029019 -4.083184 8.362839 0.000031 28 O 0.726565 4.737605 6.710046 -0.576462 35.037414 0.53772423E+03 0.12917830E+05 8.505153 7.170914 0.187176 2.123815 0.996366 27.303069 71.574462 0.710977 0.358609 -1.140127 -0.001517 -0.042698 0.041246 0.059386 0.013627 -0.016190 0.087621 0.083406 -0.089186 -0.118460 0.057599 0.060861 9.554781 9.273025 -0.420371 -5.290976 7.025655 -0.326395 12.365665 0.000038 29 O 1.864581 -0.181910 5.849989 -1.012703 42.094163 0.79784553E+03 0.21139803E+05 9.576170 8.620906 -0.236135 1.939224 0.993105 31.919978 87.689104 0.661768 0.349316 -1.148395 0.046180 0.046668 -0.047681 0.081142 0.012286 0.055502 -0.004594 0.034027 0.215820 -0.062749 -0.035487 0.098236 10.436945 12.568110 -0.126887 -1.075731 11.270751 1.698017 7.471975 0.000004 30 O -0.150225 1.423886 4.681194 -0.988971 39.703623 0.75294617E+03 0.19700268E+05 9.177724 8.337584 -0.167381 1.957697 0.994524 31.946687 87.747255 0.676161 0.346217 -1.148799 0.022597 -0.039879 -0.126597 0.134640 0.056563 0.007858 0.023040 -0.028870 -0.086849 -0.048145 -0.029691 0.077836 9.955097 12.922812 -0.035460 0.258935 10.087664 -1.292920 6.854814 0.000002 31 O 0.158680 1.258382 7.373632 -0.603566 36.266532 0.52623243E+03 0.12563303E+05 8.639606 7.027300 0.269126 2.139561 0.997507 27.542238 71.783366 0.729036 0.351909 -1.146460 0.003381 0.040303 0.050336 0.064572 -0.003510 -0.066033 -0.038411 0.001979 -0.213972 -0.111652 0.038085 0.073567 9.816074 7.065262 -3.631263 -1.160212 14.023325 4.081059 8.359636 0.000031 32 O -1.439909 2.717316 6.710046 -0.575692 35.056945 0.53809741E+03 0.12929196E+05 8.508639 7.173791 0.189173 2.124163 0.996412 27.311986 71.607350 0.710768 0.358648 -1.140082 0.002748 0.042351 0.042166 0.059826 0.012969 0.016652 -0.087824 0.084030 -0.089507 -0.118803 0.056978 0.061825 9.558840 9.276520 -0.420644 5.293353 7.028916 0.326795 12.371083 0.000038 33 O 5.004913 3.545564 4.173981 -1.013718 42.226398 0.80102683E+03 0.21247786E+05 9.602720 8.643640 -0.240090 1.937326 0.993132 31.969984 87.910159 0.660179 0.349766 -1.147887 0.045814 0.046517 0.047655 0.080832 0.012518 -0.055737 0.004654 0.033150 0.215414 -0.062844 -0.035396 0.098240 10.467404 12.607939 -0.129893 1.083667 11.304422 -1.701812 7.489851 0.000004 34 O 2.990120 5.151356 5.342776 -0.989844 39.721007 0.75339216E+03 0.19714343E+05 9.179763 8.339515 -0.166781 1.957851 0.994465 31.954286 87.766023 0.676166 0.346172 -1.148866 0.022030 -0.040605 0.126605 0.134769 0.055865 -0.007809 -0.023438 -0.028502 -0.084018 -0.048012 -0.028850 0.076862 9.957459 12.926065 -0.038792 -0.259454 10.089584 1.293690 6.856726 0.000002 35 O 3.298996 4.985861 2.650338 -0.604395 36.290434 0.52663367E+03 0.12575102E+05 8.642584 7.029276 0.272519 2.140451 0.997436 27.553225 71.815036 0.729053 0.351839 -1.146533 0.004523 0.040556 -0.050365 0.064822 -0.002682 0.065996 0.038417 0.002389 -0.212871 -0.111201 0.037110 0.074090 9.819879 7.067780 -3.633391 1.160960 14.029019 -4.083185 8.362839 0.000031 36 O 2.413831 -1.010150 3.313924 -0.576462 35.037420 0.53772432E+03 0.12917833E+05 8.505154 7.170915 0.187176 2.123814 0.996366 27.303070 71.574471 0.710977 0.358609 -1.140126 0.001517 0.042698 -0.041246 0.059386 0.013627 -0.016190 0.087621 0.083406 -0.089186 -0.118460 0.057599 0.060861 9.554783 9.273023 -0.420370 -5.290976 7.025655 -0.326396 12.365670 0.000038 37 O 1.275815 3.909365 4.173981 -1.012703 42.094133 0.79784482E+03 0.21139779E+05 9.576165 8.620903 -0.236135 1.939224 0.993105 31.919962 87.689048 0.661768 0.349316 -1.148395 -0.046180 -0.046668 0.047681 0.081142 0.012286 0.055502 -0.004594 0.034027 0.215820 -0.062749 -0.035486 0.098236 10.436940 12.568108 -0.126892 -1.075726 11.270742 1.698014 7.471971 0.000004 38 O 3.290621 2.303569 5.342776 -0.988971 39.703480 0.75294347E+03 0.19700232E+05 9.177850 8.337695 -0.167381 1.957697 0.994524 31.946258 87.746898 0.676139 0.346227 -1.148787 -0.022597 0.039879 0.126597 0.134640 0.056563 0.007858 0.023040 -0.028870 -0.086849 -0.048145 -0.029691 0.077836 9.955238 12.922998 -0.035483 0.258939 10.087810 -1.292947 6.854907 0.000002 39 O 2.981716 2.469073 2.650338 -0.603566 36.266517 0.52623223E+03 0.12563297E+05 8.639603 7.027298 0.269126 2.139561 0.997507 27.542235 71.783349 0.729037 0.351909 -1.146460 -0.003381 -0.040303 -0.050336 0.064572 -0.003510 -0.066033 -0.038411 0.001979 -0.213972 -0.111652 0.038085 0.073567 9.816069 7.065256 -3.631259 -1.160210 14.023316 4.081058 8.359635 0.000031 40 O 4.580305 1.010139 3.313924 -0.575691 35.056940 0.53809742E+03 0.12929196E+05 8.508636 7.173791 0.189173 2.124163 0.996412 27.311986 71.607348 0.710768 0.358648 -1.140082 -0.002748 -0.042351 -0.042166 0.059826 0.012969 0.016652 -0.087824 0.084030 -0.089507 -0.118803 0.056978 0.061825 9.558834 9.276510 -0.420643 5.293344 7.028917 0.326798 12.371076 0.000038 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000000 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= 15126 The rms potential error without charges in kcal/mol is= 6.56287 The rms potential error with partial charges in kcal/mol is= 0.52868 The RRMSE value at monopole order= 0.08056 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.50358 The RRMSE value at monopole order with cloud penetration is= 0.07673 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45883 The RRMSE value at dipole order= 0.06991 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.47759 The RRMSE value at dipole order with cloud penetration= 0.07277 ****************************************************** 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.