40 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.422100 0.000000 0.000000 }, { 0.000000 8.422100 0.000000 }, { 0.000000 0.000000 12.049000 }] Cu 0.820734 5.845695 10.736502 0.917053 Cu 7.601366 2.576405 4.712002 0.917047 Cu 2.576405 0.820734 1.699752 0.917043 Cu 5.845695 7.601366 7.724252 0.917049 H 4.728167 6.931388 10.723610 0.170635 H 3.971020 5.636069 11.162194 0.198909 H 3.693933 1.490712 4.699110 0.170636 H 4.451080 2.786031 5.137694 0.198909 H 1.490712 4.728167 1.686860 0.170635 H 2.786031 3.971020 2.125444 0.198909 H 6.931388 3.693933 7.711360 0.170635 H 5.636069 4.451080 8.149944 0.198908 C 3.268617 6.391532 9.393400 0.697444 C 3.849742 6.526285 10.795904 -0.527950 C 3.035325 7.337334 11.781512 0.709217 C 5.153483 2.030568 3.368900 0.697444 C 4.572358 1.895815 4.771404 -0.527950 C 5.386775 1.084766 5.757012 0.709215 C 2.030568 3.268617 0.356650 0.697447 C 1.895815 3.849742 1.759154 -0.527950 C 1.084766 3.035325 2.744762 0.709218 C 6.391532 5.153483 6.381150 0.697443 C 6.526285 4.572358 7.783654 -0.527948 C 7.337334 5.386775 8.769262 0.709215 O 2.026357 6.168346 9.272428 -0.494873 O 1.774536 7.173945 11.833805 -0.606482 O 4.035028 6.460593 8.413214 -0.557827 O 3.645927 8.123115 0.484852 -0.506122 O 6.395743 2.253754 3.247928 -0.494870 O 6.647564 1.248155 5.809305 -0.606479 O 4.387072 1.961507 2.388714 -0.557827 O 4.776173 0.298985 6.509352 -0.506125 O 2.253754 2.026357 0.235678 -0.494873 O 1.248155 1.774536 2.797055 -0.606479 O 1.961507 4.035028 11.425464 -0.557828 O 0.298985 3.645927 3.497102 -0.506124 O 6.168346 6.395743 6.260178 -0.494871 O 7.173945 6.647564 8.821555 -0.606481 O 6.460593 4.387072 5.400964 -0.557828 O 8.123115 4.776173 9.521602 -0.506125 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 Cu 0.820734 5.845695 10.736502 0.917053 45.986880 0.75084683E+03 0.18953065E+05 11.228781 9.548341 0.872332 2.215364 0.998668 38.980175 93.747503 0.532896 0.455340 -1.111153 0.003131 -0.027177 0.011955 0.029855 0.038838 -0.043743 0.064078 -0.011058 0.155817 -0.102473 0.009931 0.092542 12.886772 15.461916 2.998707 4.091376 10.387064 0.816715 12.811335 0.716812 2 Cu 7.601366 2.576405 4.712002 0.917047 45.986950 0.75084878E+03 0.18953135E+05 11.228826 9.548384 0.872285 2.215350 0.998668 38.980059 93.747411 0.532892 0.455343 -1.111151 -0.003129 0.027174 0.011955 0.029852 0.038828 0.043744 -0.064072 -0.011061 0.155803 -0.102461 0.009925 0.092536 12.886822 15.461983 2.998710 -4.091391 10.387099 -0.816708 12.811383 0.716785 3 Cu 2.576405 0.820734 1.699752 0.917043 45.987321 0.75085604E+03 0.18953360E+05 11.228862 9.548410 0.872319 2.215359 0.998668 38.980322 93.748076 0.532893 0.455341 -1.111153 0.027175 0.003128 0.011956 0.029854 -0.038837 -0.064078 -0.043743 0.011058 0.155817 -0.102472 0.009931 0.092541 12.886867 10.387132 -2.998722 -0.816710 15.462042 4.091411 12.811427 0.716801 4 Cu 5.845695 7.601366 7.724252 0.917049 45.986665 0.75084281E+03 0.18952953E+05 11.228808 9.548369 0.872261 2.215346 0.998668 38.979804 93.746807 0.532890 0.455345 -1.111150 -0.027172 -0.003124 0.011958 0.029851 -0.038826 0.064071 0.043748 0.011059 0.155801 -0.102462 0.009926 0.092536 12.886800 10.387088 -2.998709 0.816710 15.461953 -4.091381 12.811361 0.716827 5 H 4.728167 6.931388 10.723610 0.170635 1.083464 0.83115315E+01 0.82369911E+02 1.755866 1.694208 -1.231696 2.317392 0.996687 3.370364 9.476567 0.477238 1.295042 -0.706903 0.018532 0.011060 0.002587 0.021736 0.002303 0.003437 0.002546 -0.002355 -0.016650 -0.007156 0.000467 0.006689 1.779792 2.176698 0.267381 -0.176733 1.584291 0.012349 1.578386 0.000438 6 H 3.971020 5.636069 11.162194 0.198909 0.880531 0.64781103E+01 0.60122426E+02 1.520333 1.489396 -0.784207 2.546829 0.999878 2.972519 8.000949 0.513943 1.284112 -0.710757 0.007940 -0.022640 0.008257 0.025373 -0.006542 0.002288 -0.002485 -0.012139 0.005554 -0.009957 0.000592 0.009366 1.537930 1.316735 -0.006006 -0.036516 1.885579 -0.248977 1.411478 -0.000387 7 H 3.693933 1.490712 4.699110 0.170636 1.083466 0.83115601E+01 0.82370297E+02 1.755871 1.694213 -1.231697 2.317392 0.996687 3.370370 9.476601 0.477236 1.295045 -0.706903 -0.018532 -0.011060 0.002587 0.021736 0.002303 -0.003437 -0.002546 -0.002354 -0.016649 -0.007156 0.000467 0.006689 1.779797 2.176705 0.267382 0.176734 1.584295 -0.012349 1.578391 0.000437 8 H 4.451080 2.786031 5.137694 0.198909 0.880531 0.64781119E+01 0.60122437E+02 1.520332 1.489395 -0.784207 2.546829 0.999878 2.972520 8.000948 0.513944 1.284111 -0.710758 -0.007940 0.022640 0.008257 0.025373 -0.006542 -0.002288 0.002485 -0.012139 0.005554 -0.009957 0.000591 0.009366 1.537930 1.316734 -0.006006 0.036516 1.885578 0.248977 1.411477 -0.000387 9 H 1.490712 4.728167 1.686860 0.170635 1.083471 0.83116023E+01 0.82370823E+02 1.755876 1.694218 -1.231704 2.317387 0.996687 3.370379 9.476634 0.477235 1.295045 -0.706903 -0.011060 0.018532 0.002587 0.021736 -0.002303 -0.002547 0.003437 0.002354 -0.016650 -0.007156 0.000467 0.006689 1.779802 1.584299 -0.267383 -0.012349 2.176712 -0.176735 1.578395 0.000438 10 H 2.786031 3.971020 2.125444 0.198909 0.880530 0.64781018E+01 0.60122327E+02 1.520332 1.489395 -0.784206 2.546830 0.999878 2.972518 8.000945 0.513943 1.284112 -0.710757 0.022640 0.007940 0.008257 0.025373 0.006542 0.002485 0.002288 0.012138 0.005554 -0.009957 0.000591 0.009366 1.537929 1.885577 0.006006 0.248977 1.316734 -0.036517 1.411477 -0.000387 11 H 6.931388 3.693933 7.711360 0.170635 1.083464 0.83115369E+01 0.82369982E+02 1.755866 1.694209 -1.231697 2.317391 0.996687 3.370365 9.476572 0.477237 1.295043 -0.706903 0.011060 -0.018532 0.002587 0.021736 -0.002303 0.002546 -0.003437 0.002354 -0.016649 -0.007156 0.000467 0.006689 1.779793 1.584292 -0.267381 0.012349 2.176699 0.176733 1.578387 0.000438 12 H 5.636069 4.451080 8.149944 0.198908 0.880532 0.64781169E+01 0.60122489E+02 1.520332 1.489395 -0.784208 2.546828 0.999878 2.972520 8.000946 0.513944 1.284110 -0.710758 -0.022640 -0.007940 0.008257 0.025373 0.006542 -0.002485 -0.002288 0.012139 0.005554 -0.009958 0.000592 0.009366 1.537930 1.885578 0.006006 -0.248977 1.316735 0.036516 1.411477 -0.000388 13 C 3.268617 6.391532 9.393400 0.697444 22.101698 0.23056186E+03 0.46704429E+04 7.288171 5.440171 -0.011238 2.075991 0.999413 20.839582 57.388167 0.628155 0.481359 -1.016500 -0.013764 -0.008651 -0.031894 0.035798 -0.035319 0.033277 0.002260 -0.166035 -0.098427 -0.092234 -0.014536 0.106770 8.510462 10.923732 1.163656 -2.470103 4.239457 0.121813 10.368195 -0.003644 14 C 3.849742 6.526285 10.795904 -0.527950 32.644145 0.52191548E+03 0.12797016E+05 8.691397 7.410128 -0.090412 1.941950 0.998434 32.321748 93.770273 0.633162 0.394532 -1.082603 -0.004397 0.007303 0.003764 0.009318 -0.015210 0.016069 0.000264 -0.020660 -0.058574 -0.030025 0.000655 0.029370 9.615986 8.508415 -0.547930 -1.490802 8.206870 2.202761 12.132674 0.006052 15 C 3.035325 7.337334 11.781512 0.709217 21.090907 0.23228598E+03 0.47305710E+04 7.196712 5.517182 -0.076096 2.054853 0.999708 21.039917 58.758857 0.612030 0.491409 -1.007750 -0.007920 0.027158 0.001737 0.028342 -0.028545 0.008324 -0.092492 -0.072207 0.018095 -0.078249 -0.039472 0.117721 8.331500 7.954029 0.697633 -0.309348 8.572847 4.317270 8.467623 -0.002241 16 C 5.153483 2.030568 3.368900 0.697444 22.101700 0.23056188E+03 0.46704434E+04 7.288174 5.440174 -0.011247 2.075989 0.999413 20.839577 57.388164 0.628154 0.481359 -1.016500 0.013764 0.008651 -0.031894 0.035798 -0.035319 -0.033277 -0.002260 -0.166034 -0.098425 -0.092234 -0.014535 0.106769 8.510465 10.923738 1.163658 2.470103 4.239459 -0.121813 10.368199 -0.003645 17 C 4.572358 1.895815 4.771404 -0.527950 32.644165 0.52191588E+03 0.12797030E+05 8.691405 7.410135 -0.090416 1.941949 0.998434 32.321765 93.770380 0.633161 0.394533 -1.082602 0.004397 -0.007303 0.003764 0.009318 -0.015211 -0.016069 -0.000265 -0.020659 -0.058572 -0.030025 0.000655 0.029370 9.615996 8.508422 -0.547928 1.490805 8.206876 -2.202763 12.132691 0.006051 18 C 5.386775 1.084766 5.757012 0.709215 21.090939 0.23228639E+03 0.47305810E+04 7.196719 5.517186 -0.076096 2.054852 0.999708 21.039919 58.758846 0.612030 0.491409 -1.007750 0.007920 -0.027157 0.001737 0.028342 -0.028545 -0.008324 0.092492 -0.072207 0.018095 -0.078249 -0.039471 0.117721 8.331507 7.954040 0.697632 0.309351 8.572850 -4.317272 8.467631 -0.002241 19 C 2.030568 3.268617 0.356650 0.697447 22.101681 0.23056161E+03 0.46704363E+04 7.288167 5.440168 -0.011239 2.075991 0.999413 20.839571 57.388127 0.628155 0.481359 -1.016500 0.008651 -0.013764 -0.031894 0.035798 0.035319 -0.002260 0.033277 0.166034 -0.098424 -0.092234 -0.014535 0.106769 8.510457 4.239455 -1.163657 -0.121813 10.923728 -2.470099 10.368186 -0.003645 20 C 1.895815 3.849742 1.759154 -0.527950 32.644195 0.52191645E+03 0.12797048E+05 8.691410 7.410138 -0.090417 1.941948 0.998434 32.321788 93.770472 0.633161 0.394533 -1.082602 -0.007303 -0.004397 0.003765 0.009319 0.015211 -0.000265 0.016069 0.020659 -0.058573 -0.030025 0.000655 0.029370 9.616002 8.206879 0.547927 -2.202765 8.508432 -1.490807 12.132695 0.006051 21 C 1.084766 3.035325 2.744762 0.709218 21.090905 0.23228593E+03 0.47305695E+04 7.196712 5.517181 -0.076093 2.054854 0.999708 21.039904 58.758807 0.612030 0.491409 -1.007750 -0.027157 -0.007920 0.001737 0.028342 0.028545 0.092492 0.008325 0.072207 0.018093 -0.078249 -0.039472 0.117721 8.331500 8.572842 -0.697632 -4.317268 7.954034 -0.309350 8.467623 -0.002239 22 C 6.391532 5.153483 6.381150 0.697443 22.101722 0.23056217E+03 0.46704507E+04 7.288177 5.440176 -0.011244 2.075989 0.999413 20.839591 57.388201 0.628154 0.481359 -1.016500 -0.008651 0.013763 -0.031893 0.035798 0.035319 0.002260 -0.033277 0.166035 -0.098425 -0.092234 -0.014535 0.106769 8.510469 4.239461 -1.163658 0.121814 10.923739 2.470105 10.368207 -0.003644 23 C 6.526285 4.572358 7.783654 -0.527948 32.644119 0.52191476E+03 0.12796994E+05 8.691394 7.410124 -0.090414 1.941950 0.998434 32.321725 93.770198 0.633162 0.394532 -1.082603 0.007303 0.004397 0.003764 0.009319 0.015210 0.000265 -0.016070 0.020659 -0.058573 -0.030025 0.000656 0.029369 9.615985 8.206871 0.547930 2.202765 8.508406 1.490802 12.132678 0.006050 24 C 7.337334 5.386775 8.769262 0.709215 21.090950 0.23228648E+03 0.47305840E+04 7.196724 5.517189 -0.076100 2.054851 0.999708 21.039939 58.758944 0.612029 0.491409 -1.007750 0.027157 0.007919 0.001737 0.028342 0.028544 -0.092492 -0.008325 0.072207 0.018093 -0.078249 -0.039472 0.117721 8.331514 8.572861 -0.697633 4.317278 7.954043 0.309350 8.467638 -0.002240 25 O 2.026357 6.168346 9.272428 -0.494873 32.434722 0.46148382E+03 0.10668032E+05 8.026724 6.602565 0.379827 2.182893 0.997796 26.522967 68.153240 0.747959 0.354242 -1.143891 0.025420 -0.002518 -0.016925 0.030643 0.015102 -0.023295 -0.011130 0.020581 -0.109203 -0.044630 -0.000054 0.044684 9.038723 15.028305 2.264246 -0.935560 5.372924 -0.281523 6.714939 0.125131 26 O 1.774536 7.173945 11.833805 -0.606482 36.066613 0.59069871E+03 0.14579532E+05 8.671045 7.532707 0.140960 2.052105 0.998520 29.567210 79.484169 0.688908 0.360220 -1.134803 0.017342 0.026876 -0.021005 0.038266 0.011865 0.013147 -0.058981 0.041567 -0.125719 -0.085912 0.040534 0.045378 9.363078 11.875193 2.721455 0.939097 8.963803 2.098861 7.250237 0.062790 27 O 4.035028 6.460593 8.413214 -0.557827 37.053259 0.48182907E+03 0.11234548E+05 8.751854 6.704753 0.628469 2.249764 0.998121 27.196792 69.686474 0.750827 0.349868 -1.149961 -0.040044 -0.022731 -0.010534 0.047235 -0.030893 -0.063939 -0.026831 -0.042409 -0.059848 -0.093025 0.041998 0.051027 10.488601 12.877605 0.765687 -7.100046 5.693299 -0.813229 12.894898 0.047434 28 O 3.645927 8.123115 0.484852 -0.506122 32.865257 0.42653473E+03 0.96641817E+04 8.125182 6.293635 0.432385 2.199777 0.998496 26.319518 66.871269 0.776275 0.348241 -1.149228 0.004535 0.017344 -0.037370 0.041447 -0.005766 0.032660 0.006917 -0.083999 -0.015533 -0.059862 0.014304 0.045558 9.655632 6.668528 1.273299 1.395771 11.904874 6.085595 10.393496 0.044758 29 O 6.395743 2.253754 3.247928 -0.494870 32.434468 0.46147936E+03 0.10667901E+05 8.026678 6.602529 0.379835 2.182896 0.997796 26.522870 68.152865 0.747962 0.354242 -1.143891 -0.025421 0.002517 -0.016926 0.030644 0.015101 0.023297 0.011129 0.020585 -0.109190 -0.044627 -0.000057 0.044684 9.038669 15.028215 2.264231 0.935553 5.372895 0.281522 6.714897 0.125139 30 O 6.647564 1.248155 5.809305 -0.606479 36.066070 0.59068762E+03 0.14579184E+05 8.670945 7.532624 0.140988 2.052117 0.998520 29.567007 79.483317 0.688914 0.360219 -1.134804 -0.017342 -0.026877 -0.021004 0.038266 0.011866 -0.013148 0.058979 0.041569 -0.125716 -0.085909 0.040532 0.045377 9.362965 11.875068 2.721414 -0.939079 8.963680 -2.098820 7.250147 0.062794 31 O 4.387072 1.961507 2.388714 -0.557827 37.053352 0.48183053E+03 0.11234592E+05 8.751873 6.704767 0.628471 2.249763 0.998121 27.196818 69.686600 0.750825 0.349868 -1.149960 0.040043 0.022731 -0.010533 0.047235 -0.030893 0.063936 0.026831 -0.042405 -0.059850 -0.093021 0.041996 0.051025 10.488623 12.877630 0.765690 7.100063 5.693311 0.813231 12.894928 0.047435 32 O 4.776173 0.298985 6.509352 -0.506125 32.865206 0.42653415E+03 0.96641651E+04 8.125176 6.293632 0.432389 2.199779 0.998496 26.319491 66.871187 0.776275 0.348241 -1.149228 -0.004535 -0.017343 -0.037370 0.041447 -0.005767 -0.032660 -0.006917 -0.083997 -0.015531 -0.059861 0.014304 0.045557 9.655623 6.668520 1.273295 -1.395767 11.904859 -6.085587 10.393490 0.044759 33 O 2.253754 2.026357 0.235678 -0.494873 32.434640 0.46148228E+03 0.10667985E+05 8.026702 6.602547 0.379837 2.182896 0.997796 26.522957 68.153136 0.747962 0.354241 -1.143892 0.002518 0.025419 -0.016926 0.030643 -0.015101 0.011130 -0.023294 -0.020582 -0.109209 -0.044632 -0.000052 0.044684 9.038699 5.372910 -2.264239 0.281524 15.028268 -0.935559 6.714918 0.125126 34 O 1.248155 1.774536 2.797055 -0.606479 36.066278 0.59069175E+03 0.14579313E+05 8.670981 7.532654 0.140975 2.052112 0.998520 29.567087 79.483640 0.688912 0.360219 -1.134804 -0.026876 0.017340 -0.021004 0.038265 -0.011865 0.058981 0.013147 -0.041569 -0.125722 -0.085912 0.040534 0.045379 9.363007 8.963725 -2.721431 -2.098836 11.875117 0.939088 7.250181 0.062790 35 O 1.961507 4.035028 11.425464 -0.557828 37.053453 0.48183199E+03 0.11234635E+05 8.751889 6.704778 0.628470 2.249763 0.998121 27.196848 69.686706 0.750824 0.349868 -1.149960 0.022732 -0.040044 -0.010535 0.047236 0.030895 0.026831 -0.063938 0.042409 -0.059846 -0.093025 0.041998 0.051026 10.488644 5.693320 -0.765691 0.813233 12.877660 -7.100079 12.894953 0.047436 36 O 0.298985 3.645927 3.497102 -0.506124 32.865271 0.42653502E+03 0.96641906E+04 8.125189 6.293640 0.432383 2.199777 0.998496 26.319505 66.871257 0.776274 0.348241 -1.149228 -0.017344 0.004536 -0.037370 0.041447 0.005767 -0.006917 0.032660 0.083998 -0.015534 -0.059863 0.014304 0.045558 9.655640 11.904881 -1.273298 -6.085601 6.668530 1.395771 10.393508 0.044763 37 O 6.168346 6.395743 6.260178 -0.494871 32.434458 0.46147928E+03 0.10667899E+05 8.026677 6.602529 0.379833 2.182896 0.997796 26.522866 68.152856 0.747962 0.354242 -1.143891 -0.002517 -0.025421 -0.016925 0.030643 -0.015101 -0.011130 0.023297 -0.020585 -0.109193 -0.044628 -0.000056 0.044684 9.038667 5.372895 -2.264230 -0.281522 15.028207 0.935552 6.714898 0.125132 38 O 7.173945 6.647564 8.821555 -0.606481 36.066196 0.59069015E+03 0.14579263E+05 8.670970 7.532644 0.140980 2.052114 0.998520 29.567046 79.483498 0.688912 0.360219 -1.134804 0.026876 -0.017341 -0.021006 0.038266 -0.011866 -0.058981 -0.013148 -0.041572 -0.125723 -0.085913 0.040533 0.045380 9.362994 8.963713 -2.721428 2.098830 11.875100 -0.939086 7.250168 0.062791 39 O 6.460593 4.387072 5.400964 -0.557828 37.053325 0.48183017E+03 0.11234581E+05 8.751868 6.704764 0.628467 2.249762 0.998121 27.196812 69.686573 0.750825 0.349868 -1.149960 -0.022732 0.040044 -0.010533 0.047235 0.030893 -0.026831 0.063937 0.042406 -0.059848 -0.093023 0.041997 0.051026 10.488617 5.693309 -0.765688 -0.813230 12.877619 7.100057 12.894923 0.047436 40 O 8.123115 4.776173 9.521602 -0.506125 32.865476 0.42653800E+03 0.96642768E+04 8.125228 6.293667 0.432375 2.199773 0.998496 26.319568 66.871522 0.776271 0.348242 -1.149227 0.017344 -0.004536 -0.037370 0.041448 0.005767 0.006917 -0.032660 0.083998 -0.015536 -0.059862 0.014304 0.045558 9.655690 11.904948 -1.273303 6.085638 6.668561 -1.395777 10.393562 0.044760 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.988564 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= 40500 The rms potential error without charges in kcal/mol is= 5.73452 The rms potential error with partial charges in kcal/mol is= 1.15471 The RRMSE value at monopole order= 0.20136 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.15290 The RRMSE value at monopole order with cloud penetration is= 0.20105 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.57584 The RRMSE value at dipole order= 0.10042 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57051 The RRMSE value at dipole order with cloud penetration= 0.09949 ****************************************************** 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.