40 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.281100 0.000000 0.000000 }, { 0.000000 9.883400 0.000000 }, { 0.000000 -1.602086 10.054967 }] Pr 7.466323 7.153109 5.660243 2.066979 Pr 3.325773 0.327162 9.422208 2.066982 Pr 0.814777 1.128205 4.394724 2.066988 Pr 4.955327 7.954152 0.632759 2.066984 C 4.927255 -0.855428 6.745877 0.516359 C 4.995160 7.833504 7.723220 0.515457 C 8.144462 3.968892 5.770546 0.509023 C 0.786704 8.335699 8.336573 0.516360 C 0.854610 -0.353233 7.359230 0.515457 C 4.003912 3.511379 9.311905 0.509023 C 3.353846 9.136742 3.309090 0.516361 C 3.285940 0.447810 2.331747 0.515455 C 0.136638 4.312422 4.284421 0.509023 C 7.494396 -0.054385 1.718394 0.516360 C 7.426490 8.634547 2.695737 0.515457 C 4.277188 4.769935 0.743062 0.509022 O 5.658476 8.929021 5.729320 -0.601624 O 4.186096 0.091768 7.047526 -0.571594 O 5.720584 6.882890 7.430621 -0.560882 O 4.304516 7.925977 8.786633 -0.686762 O 7.730407 4.882458 6.506569 -0.581836 O 0.074530 2.783253 6.109398 -0.605125 O 1.517926 -1.448750 9.353130 -0.601625 O 0.045546 7.388503 8.034924 -0.571593 O 1.580034 0.597381 7.651830 -0.560882 O 0.163966 -0.445706 6.295817 -0.686763 O 3.589857 2.597813 8.575881 -0.581836 O 4.215080 4.697018 8.973053 -0.605123 O 2.622624 -0.647707 4.325647 -0.601625 O 4.095004 8.189546 3.007441 -0.571594 O 2.560516 1.398424 2.624346 -0.560883 O 3.976584 0.355337 1.268334 -0.686762 O 0.550693 3.398856 3.548398 -0.581837 O 8.206570 5.498061 3.945569 -0.605124 O 6.763174 9.730064 0.701837 -0.601625 O 8.235554 0.892811 2.020043 -0.571594 O 6.701066 7.683933 2.403137 -0.560882 O 8.117134 8.727020 3.759150 -0.686763 O 4.691243 5.683501 1.479086 -0.581835 O 4.066020 3.584296 1.081914 -0.605123 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 7.466323 7.153109 5.660243 2.066979 145.912418 0.37858457E+04 0.13633048E+06 17.915531 16.349165 2.751783 2.495327 0.999870 87.908326 215.057558 0.642416 0.264764 -1.336577 -0.007332 -0.006574 -0.017061 0.019699 0.109819 0.088840 -0.064706 0.317246 -0.048414 -0.224201 0.003489 0.220712 19.448021 15.854697 -2.260600 -1.874341 22.743540 2.559566 19.745826 0.000151 2 Pr 3.325773 0.327162 9.422208 2.066982 145.911886 0.37858285E+04 0.13632970E+06 17.915483 16.349124 2.751780 2.495327 0.999870 87.908223 215.057149 0.642417 0.264764 -1.336577 -0.007332 0.006573 0.017061 0.019699 -0.109818 -0.088840 -0.064706 0.317244 -0.048415 -0.224200 0.003488 0.220712 19.447967 15.854654 2.260594 1.874337 22.743469 2.559558 19.745777 0.000113 3 Pr 0.814777 1.128205 4.394724 2.066988 145.910416 0.37857796E+04 0.13632748E+06 17.915340 16.348996 2.751780 2.495327 0.999870 87.908049 215.056240 0.642421 0.264764 -1.336579 0.007333 0.006575 0.017061 0.019699 0.109816 0.088838 -0.064704 0.317241 -0.048418 -0.224196 0.003486 0.220709 19.447809 15.854530 -2.260572 -1.874319 22.743285 2.559531 19.745610 0.000105 4 Pr 4.955327 7.954152 0.632759 2.066984 145.911295 0.37858092E+04 0.13632882E+06 17.915423 16.349071 2.751782 2.495327 0.999870 87.908193 215.056878 0.642419 0.264764 -1.336578 0.007332 -0.006574 -0.017061 0.019699 -0.109819 -0.088840 -0.064707 0.317245 -0.048414 -0.224201 0.003489 0.220712 19.447899 15.854602 2.260585 1.874329 22.743392 2.559546 19.745703 0.000135 5 C 4.927255 -0.855428 6.745877 0.516359 22.861283 0.26385489E+03 0.55245012E+04 7.280842 5.703954 0.126518 2.094298 0.999379 22.868801 63.887756 0.632645 0.462400 -1.027442 -0.019611 0.099638 -0.108840 0.148857 0.089744 0.092639 0.032775 0.090748 -0.076154 -0.100951 -0.061815 0.162766 8.105852 7.793220 -2.305289 -2.608113 7.597496 -0.727518 8.926840 -0.000002 6 C 4.995160 7.833504 7.723220 0.515457 23.000678 0.26419162E+03 0.55487763E+04 7.368795 5.736252 0.119801 2.087749 0.999610 23.159549 65.393975 0.624395 0.467056 -1.022016 -0.031062 -0.109832 0.085143 0.142398 0.096467 0.091089 0.060351 0.131289 -0.131818 -0.104445 -0.084967 0.189412 8.278936 7.453894 -2.078988 -2.660305 7.931074 -0.966863 9.451841 -0.000001 7 C 8.144462 3.968892 5.770546 0.509023 24.573530 0.26819755E+03 0.56135957E+04 7.524054 5.683298 0.090393 2.070798 0.999340 22.929329 63.131010 0.647951 0.451624 -1.038081 -0.026057 -0.038308 0.158787 0.165408 0.059770 0.053276 -0.000593 0.243241 -0.145718 -0.114094 -0.057884 0.171978 8.521749 4.844740 -2.193293 -1.171190 12.328740 0.674552 8.391768 -0.000005 8 C 0.786704 8.335699 8.336573 0.516360 22.861258 0.26385457E+03 0.55244923E+04 7.280835 5.703949 0.126521 2.094299 0.999379 22.868782 63.887675 0.632645 0.462400 -1.027442 -0.019610 -0.099638 0.108840 0.148857 -0.089744 -0.092639 0.032775 0.090748 -0.076153 -0.100951 -0.061815 0.162765 8.105844 7.793212 2.305289 2.608109 7.597492 -0.727516 8.926827 -0.000003 9 C 0.854610 -0.353233 7.359230 0.515457 23.000684 0.26419170E+03 0.55487784E+04 7.368797 5.736253 0.119800 2.087749 0.999610 23.159551 65.393983 0.624395 0.467056 -1.022016 -0.031063 0.109833 -0.085143 0.142399 -0.096467 -0.091089 0.060352 0.131289 -0.131819 -0.104445 -0.084967 0.189412 8.278938 7.453896 2.078989 2.660306 7.931075 -0.966859 9.451843 -0.000001 10 C 4.003912 3.511379 9.311905 0.509023 24.573532 0.26819761E+03 0.56135975E+04 7.524057 5.683301 0.090392 2.070798 0.999340 22.929323 63.131007 0.647951 0.451625 -1.038081 -0.026057 0.038308 -0.158787 0.165408 -0.059770 -0.053276 -0.000593 0.243242 -0.145718 -0.114094 -0.057884 0.171978 8.521753 4.844741 2.193292 1.171191 12.328740 0.674550 8.391777 -0.000005 11 C 3.353846 9.136742 3.309090 0.516361 22.861263 0.26385465E+03 0.55244942E+04 7.280835 5.703949 0.126521 2.094299 0.999379 22.868787 63.887687 0.632646 0.462400 -1.027442 0.019611 -0.099638 0.108840 0.148857 0.089744 0.092639 0.032775 0.090748 -0.076154 -0.100951 -0.061814 0.162765 8.105844 7.793211 -2.305288 -2.608107 7.597493 -0.727518 8.926827 -0.000003 12 C 3.285940 0.447810 2.331747 0.515455 23.000702 0.26419195E+03 0.55487852E+04 7.368801 5.736255 0.119800 2.087748 0.999610 23.159570 65.394054 0.624395 0.467056 -1.022016 0.031062 0.109832 -0.085143 0.142399 0.096467 0.091089 0.060351 0.131289 -0.131818 -0.104445 -0.084967 0.189412 8.278943 7.453899 -2.078990 -2.660305 7.931081 -0.966864 9.451848 -0.000001 13 C 0.136638 4.312422 4.284421 0.509023 24.573526 0.26819749E+03 0.56135942E+04 7.524053 5.683297 0.090393 2.070799 0.999340 22.929325 63.130996 0.647951 0.451624 -1.038081 0.026057 0.038308 -0.158787 0.165408 0.059770 0.053276 -0.000593 0.243242 -0.145719 -0.114094 -0.057884 0.171978 8.521748 4.844739 -2.193292 -1.171190 12.328738 0.674552 8.391767 -0.000005 14 C 7.494396 -0.054385 1.718394 0.516360 22.861271 0.26385474E+03 0.55244971E+04 7.280838 5.703951 0.126519 2.094298 0.999379 22.868795 63.887727 0.632645 0.462400 -1.027442 0.019611 0.099638 -0.108840 0.148858 -0.089744 -0.092639 0.032775 0.090748 -0.076154 -0.100951 -0.061815 0.162766 8.105848 7.793216 2.305290 2.608109 7.597496 -0.727517 8.926832 -0.000003 15 C 7.426490 8.634547 2.695737 0.515457 23.000686 0.26419172E+03 0.55487788E+04 7.368797 5.736253 0.119801 2.087749 0.999610 23.159550 65.393977 0.624395 0.467056 -1.022016 0.031063 -0.109833 0.085143 0.142399 -0.096467 -0.091089 0.060351 0.131289 -0.131818 -0.104445 -0.084967 0.189412 8.278938 7.453894 2.078988 2.660306 7.931076 -0.966861 9.451845 -0.000001 16 C 4.277188 4.769935 0.743062 0.509022 24.573549 0.26819782E+03 0.56136031E+04 7.524061 5.683303 0.090391 2.070798 0.999340 22.929334 63.131050 0.647951 0.451625 -1.038081 0.026057 -0.038308 0.158788 0.165408 -0.059770 -0.053276 -0.000593 0.243242 -0.145719 -0.114094 -0.057884 0.171978 8.521757 4.844743 2.193293 1.171192 12.328747 0.674551 8.391782 -0.000005 17 O 5.658476 8.929021 5.729320 -0.601624 38.437200 0.59528774E+03 0.14685733E+05 9.056089 7.614653 0.343176 2.141169 0.996899 28.717734 76.575399 0.679724 0.365262 -1.133601 -0.082824 0.077009 0.009782 0.113516 0.026563 0.006104 0.064371 0.140559 0.069279 -0.115060 0.040314 0.074746 10.019880 11.251840 -1.154176 -4.304896 6.098333 0.210251 12.709468 0.000007 18 O 4.186096 0.091768 7.047526 -0.571594 35.686377 0.55205300E+03 0.13382772E+05 8.619440 7.343620 0.265323 2.121317 0.997420 28.257328 75.019344 0.689715 0.366329 -1.131255 0.017503 -0.008584 -0.108737 0.110470 -0.005774 0.011437 0.071630 0.060210 -0.159259 -0.105106 0.047113 0.057993 9.331736 10.316412 -4.134053 -1.968974 9.821351 1.693766 7.857444 0.000004 19 O 5.720584 6.882890 7.430621 -0.560882 36.699263 0.55854585E+03 0.13608342E+05 8.870539 7.440458 0.179788 2.096283 0.996841 28.328959 75.917339 0.676376 0.371682 -1.124796 -0.055743 -0.019751 0.052104 0.078818 0.004513 0.038564 0.080124 0.082799 -0.242217 -0.134708 0.037010 0.097698 9.745303 10.930100 -3.593110 -2.804558 10.339448 1.374080 7.966360 0.000005 20 O 4.304516 7.925977 8.786633 -0.686762 49.183692 0.75827974E+03 0.19907345E+05 10.771336 8.669404 -0.003672 2.004980 0.996694 30.783555 85.149323 0.627685 0.371689 -1.126748 0.000625 -0.052689 -0.076679 0.093039 0.047089 0.000320 0.070916 0.110301 0.094425 -0.118402 0.036469 0.081933 12.308140 11.659664 -1.668538 -5.319812 8.466872 -0.066151 16.797884 0.000008 21 O 7.730407 4.882458 6.506569 -0.581836 37.038368 0.51197949E+03 0.12155361E+05 8.787030 6.994315 0.369396 2.157336 0.998174 27.853636 72.704956 0.719982 0.358318 -1.139800 0.003831 -0.108895 0.058659 0.123749 -0.011925 0.015455 0.057814 0.037927 -0.221696 -0.104084 0.044708 0.059376 10.022161 6.654231 -3.087689 -1.906693 14.620301 4.355410 8.791951 0.000000 22 O 0.074530 2.783253 6.109398 -0.605125 36.105439 0.51506513E+03 0.12218450E+05 8.543667 6.940197 0.594016 2.217486 0.999254 28.099893 72.760355 0.736274 0.350681 -1.148634 -0.030214 0.082493 0.104435 0.136472 0.004263 0.035971 -0.003596 -0.001227 -0.246329 -0.092045 0.040764 0.051281 9.621015 5.838436 -2.514332 0.092748 16.339122 -1.466646 6.685487 0.000004 23 O 1.517926 -1.448750 9.353130 -0.601625 38.437208 0.59528805E+03 0.14685742E+05 9.056090 7.614654 0.343177 2.141169 0.996899 28.717735 76.575393 0.679724 0.365262 -1.133601 -0.082824 -0.077009 -0.009782 0.113516 -0.026563 -0.006105 0.064371 0.140559 0.069278 -0.115060 0.040314 0.074746 10.019881 11.251843 1.154177 4.304896 6.098334 0.210251 12.709465 0.000007 24 O 0.045546 7.388503 8.034924 -0.571593 35.686323 0.55205186E+03 0.13382737E+05 8.619431 7.343613 0.265325 2.121318 0.997420 28.257307 75.019269 0.689716 0.366329 -1.131255 0.017504 0.008584 0.108736 0.110470 0.005774 -0.011437 0.071631 0.060210 -0.159259 -0.105106 0.047113 0.057993 9.331726 10.316397 4.134048 1.968972 9.821345 1.693765 7.857436 0.000003 25 O 1.580034 0.597381 7.651830 -0.560882 36.699291 0.55854632E+03 0.13608356E+05 8.870544 7.440461 0.179790 2.096284 0.996841 28.328966 75.917366 0.676375 0.371682 -1.124796 -0.055744 0.019751 -0.052104 0.078818 -0.004513 -0.038564 0.080124 0.082799 -0.242218 -0.134708 0.037010 0.097698 9.745309 10.930106 3.593111 2.804563 10.339453 1.374084 7.966367 0.000005 26 O 0.163966 -0.445706 6.295817 -0.686763 49.183738 0.75828057E+03 0.19907372E+05 10.771343 8.669409 -0.003672 2.004979 0.996694 30.783570 85.149380 0.627685 0.371690 -1.126748 0.000625 0.052689 0.076679 0.093039 -0.047089 -0.000320 0.070916 0.110301 0.094424 -0.118402 0.036469 0.081933 12.308148 11.659670 1.668540 5.319815 8.466880 -0.066150 16.797895 0.000008 27 O 3.589857 2.597813 8.575881 -0.581836 37.038326 0.51197908E+03 0.12155349E+05 8.787024 6.994313 0.369400 2.157337 0.998174 27.853617 72.704893 0.719982 0.358318 -1.139800 0.003830 0.108895 -0.058660 0.123749 0.011925 -0.015454 0.057814 0.037927 -0.221693 -0.104083 0.044708 0.059375 10.022152 6.654228 3.087683 1.906693 14.620278 4.355409 8.791952 0.000002 28 O 4.215080 4.697018 8.973053 -0.605123 36.105318 0.51506309E+03 0.12218389E+05 8.543645 6.940180 0.594021 2.217488 0.999254 28.099856 72.760200 0.736275 0.350681 -1.148634 -0.030214 -0.082493 -0.104436 0.136472 -0.004263 -0.035970 -0.003596 -0.001227 -0.246330 -0.092045 0.040764 0.051281 9.620989 5.838421 2.514324 -0.092748 16.339075 -1.466643 6.685470 0.000003 29 O 2.622624 -0.647707 4.325647 -0.601625 38.437225 0.59528842E+03 0.14685754E+05 9.056092 7.614657 0.343176 2.141169 0.996899 28.717741 76.575413 0.679724 0.365262 -1.133601 0.082824 -0.077010 -0.009781 0.113516 0.026563 0.006105 0.064371 0.140558 0.069278 -0.115060 0.040314 0.074746 10.019883 11.251845 -1.154175 -4.304896 6.098335 0.210249 12.709469 0.000007 30 O 4.095004 8.189546 3.007441 -0.571594 35.686333 0.55205211E+03 0.13382744E+05 8.619431 7.343613 0.265326 2.121318 0.997420 28.257319 75.019296 0.689716 0.366329 -1.131255 -0.017504 0.008584 0.108737 0.110470 -0.005774 0.011437 0.071630 0.060210 -0.159259 -0.105106 0.047113 0.057993 9.331725 10.316396 -4.134048 -1.968969 9.821345 1.693764 7.857434 0.000003 31 O 2.560516 1.398424 2.624346 -0.560883 36.699345 0.55854735E+03 0.13608389E+05 8.870554 7.440470 0.179787 2.096282 0.996841 28.328992 75.917474 0.676375 0.371682 -1.124795 0.055744 0.019751 -0.052105 0.078819 0.004513 0.038565 0.080123 0.082799 -0.242216 -0.134708 0.037010 0.097698 9.745320 10.930121 -3.593117 -2.804564 10.339466 1.374082 7.966374 0.000006 32 O 3.976584 0.355337 1.268334 -0.686762 49.183704 0.75827997E+03 0.19907353E+05 10.771338 8.669405 -0.003672 2.004979 0.996694 30.783559 85.149342 0.627685 0.371690 -1.126748 -0.000625 0.052689 0.076679 0.093039 0.047089 0.000320 0.070915 0.110301 0.094425 -0.118402 0.036469 0.081933 12.308143 11.659667 -1.668539 -5.319813 8.466874 -0.066152 16.797888 0.000008 33 O 0.550693 3.398856 3.548398 -0.581837 37.038450 0.51198090E+03 0.12155404E+05 8.787045 6.994327 0.369394 2.157335 0.998174 27.853664 72.705067 0.719981 0.358319 -1.139800 -0.003830 0.108895 -0.058659 0.123748 -0.011925 0.015455 0.057814 0.037927 -0.221696 -0.104084 0.044708 0.059376 10.022178 6.654242 -3.087694 -1.906698 14.620323 4.355420 8.791968 0.000001 34 O 8.206570 5.498061 3.945569 -0.605124 36.105325 0.51506311E+03 0.12218389E+05 8.543645 6.940180 0.594023 2.217488 0.999254 28.099857 72.760201 0.736275 0.350681 -1.148634 0.030214 -0.082493 -0.104435 0.136472 0.004263 0.035970 -0.003596 -0.001226 -0.246331 -0.092045 0.040764 0.051282 9.620990 5.838422 -2.514325 0.092748 16.339079 -1.466640 6.685470 0.000003 35 O 6.763174 9.730064 0.701837 -0.601625 38.437246 0.59528873E+03 0.14685764E+05 9.056097 7.614659 0.343175 2.141168 0.996899 28.717746 76.575439 0.679724 0.365262 -1.133601 0.082824 0.077009 0.009782 0.113516 -0.026563 -0.006104 0.064371 0.140559 0.069278 -0.115060 0.040314 0.074746 10.019888 11.251852 1.154177 4.304900 6.098338 0.210251 12.709475 0.000006 36 O 8.235554 0.892811 2.020043 -0.571594 35.686384 0.55205302E+03 0.13382772E+05 8.619441 7.343621 0.265325 2.121318 0.997420 28.257332 75.019360 0.689715 0.366329 -1.131255 -0.017504 -0.008584 -0.108737 0.110471 0.005774 -0.011438 0.071630 0.060211 -0.159260 -0.105106 0.047113 0.057993 9.331737 10.316411 4.134054 1.968974 9.821356 1.693767 7.857444 0.000004 37 O 6.701066 7.683933 2.403137 -0.560882 36.699249 0.55854560E+03 0.13608334E+05 8.870537 7.440457 0.179791 2.096284 0.996841 28.328952 75.917315 0.676376 0.371682 -1.124796 0.055744 -0.019751 0.052104 0.078818 -0.004513 -0.038564 0.080123 0.082799 -0.242218 -0.134708 0.037010 0.097697 9.745300 10.930095 3.593108 2.804559 10.339445 1.374082 7.966361 0.000005 38 O 8.117134 8.727020 3.759150 -0.686763 49.183702 0.75827990E+03 0.19907350E+05 10.771336 8.669404 -0.003669 2.004980 0.996694 30.783560 85.149334 0.627685 0.371689 -1.126748 -0.000625 -0.052690 -0.076679 0.093039 -0.047089 -0.000321 0.070915 0.110301 0.094425 -0.118402 0.036469 0.081933 12.308141 11.659661 1.668536 5.319810 8.466872 -0.066155 16.797890 0.000008 39 O 4.691243 5.683501 1.479086 -0.581835 37.038326 0.51197906E+03 0.12155348E+05 8.787024 6.994312 0.369400 2.157337 0.998174 27.853619 72.704895 0.719982 0.358318 -1.139801 -0.003830 -0.108895 0.058660 0.123749 0.011925 -0.015454 0.057814 0.037927 -0.221694 -0.104083 0.044708 0.059376 10.022152 6.654227 3.087683 1.906693 14.620278 4.355409 8.791951 0.000000 40 O 4.066020 3.584296 1.081914 -0.605123 36.105344 0.51506352E+03 0.12218402E+05 8.543649 6.940183 0.594020 2.217488 0.999254 28.099864 72.760232 0.736275 0.350681 -1.148634 0.030214 0.082493 0.104435 0.136472 -0.004263 -0.035970 -0.003596 -0.001227 -0.246331 -0.092045 0.040764 0.051281 9.620994 5.838424 2.514326 -0.092748 16.339084 -1.466643 6.685474 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000579 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= 21282 The rms potential error without charges in kcal/mol is= 7.06778 The rms potential error with partial charges in kcal/mol is= 1.53384 The RRMSE value at monopole order= 0.21702 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.53161 The RRMSE value at monopole order with cloud penetration is= 0.21670 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.13006 The RRMSE value at dipole order= 0.15989 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.11029 The RRMSE value at dipole order with cloud penetration= 0.15709 ****************************************************** 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.