108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.776200 0.000000 0.000000 }, { 0.000000 9.927700 0.000000 }, { -1.289095 0.000000 21.413834 }] Eu -0.640543 8.052755 20.723666 1.393224 Eu 3.595001 3.088905 11.397085 1.393224 Eu 9.127648 1.875045 0.690168 1.393241 Eu 4.892104 6.838895 10.016749 1.393240 Cd 4.215803 9.580230 16.796583 0.847054 Cd 0.673763 4.563565 19.406715 0.923380 Cd 8.514855 4.616380 15.324168 0.847054 Cd 2.280694 9.527415 12.714036 0.923379 Cd 4.271302 0.347469 4.617251 0.847054 Cd 7.813342 5.364135 2.007119 0.923386 Cd -0.027750 5.311319 6.089666 0.847054 Cd 6.206411 0.400285 8.699798 0.923387 H 5.663705 6.915636 14.869766 0.091303 H 3.066263 2.987245 17.336640 0.095210 H 7.066952 1.951786 17.250985 0.091303 H -0.111806 7.951095 14.784111 0.095210 H 2.823400 3.012064 6.544068 0.091304 H 5.420842 6.940455 4.077194 0.095209 H 1.420153 7.975914 4.162849 0.091304 H 8.598911 1.976605 6.629723 0.095209 C 6.415488 7.623481 17.728085 -0.000638 C 6.227219 8.479249 18.922977 0.597206 C 7.291013 6.600928 17.410304 -0.029563 C 8.318780 5.871242 18.168782 0.610535 C 6.036828 6.975202 15.719681 0.162389 C 1.610019 0.461638 18.255508 0.018709 C 1.498602 8.915075 18.206256 0.607796 C 0.892613 1.490148 18.853596 -0.011011 C -0.228155 1.560634 19.786168 0.602170 C 2.498396 2.360807 17.724230 0.171257 C 6.315170 2.659631 14.392666 -0.000638 C 6.503438 3.515399 13.197774 0.597207 C 5.439645 1.637078 14.710447 -0.029563 C 4.411878 0.907392 13.951969 0.610535 C 6.693830 2.011352 16.401070 0.162390 C 1.344439 5.425488 13.865243 0.018710 C 1.455855 3.951225 13.914495 0.607796 C 2.061844 6.453998 13.267155 -0.011011 C 3.182613 6.524484 12.334583 0.602170 C 0.456061 7.324657 14.396521 0.171257 C 2.071617 2.304219 3.685749 -0.000637 C 2.259886 1.448451 2.490857 0.597211 C 1.196092 3.326772 4.003530 -0.029564 C 0.168325 4.056458 3.245052 0.610545 C 2.450277 2.952498 5.694153 0.162390 C 6.877086 9.466062 3.158326 0.018708 C 6.988503 1.012625 3.207578 0.607800 C 7.594492 8.437552 2.560238 -0.011006 C 8.715260 8.367066 1.627666 0.602172 C 5.988709 7.566893 3.689604 0.171256 C 2.171935 7.268069 7.021168 -0.000637 C 1.983667 6.412301 8.216060 0.597212 C 3.047460 8.290622 6.703387 -0.029564 C 4.075227 9.020308 7.461865 0.610545 C 1.793275 7.916348 5.012764 0.162391 C 7.142666 4.502212 7.548591 0.018709 C 7.031250 5.976475 7.499339 0.607801 C 6.425261 3.473702 8.146679 -0.011006 C 5.304492 3.403216 9.079251 0.602172 C 8.031044 2.603043 7.017313 0.171256 N 5.609940 7.833948 16.639834 -0.310438 N 7.049796 6.204813 16.123118 -0.335959 N 2.629652 1.034466 17.541356 -0.296287 N 1.478303 2.692392 18.510975 -0.334480 N 7.120718 2.870098 15.480917 -0.310439 N 5.680861 1.240962 15.997633 -0.335959 N 0.324805 5.998316 14.579395 -0.296287 N 1.476155 7.656242 13.609776 -0.334480 N 2.877165 2.093752 4.774000 -0.310438 N 1.437309 3.722888 5.290716 -0.335959 N 5.857453 8.893234 3.872478 -0.296289 N 7.008802 7.235308 2.902859 -0.334480 N 1.366387 7.057602 5.932917 -0.310438 N 2.806244 8.686737 5.416201 -0.335959 N 8.162300 3.929384 6.834439 -0.296288 N 7.010950 2.271458 7.804058 -0.334480 O 5.253933 9.271479 18.932185 -0.572704 O 7.015584 8.393870 19.890668 -0.622248 O 8.561472 6.126384 19.382732 -0.604380 O -0.815732 4.950944 17.594248 -0.534522 O 2.338246 8.296579 17.526367 -0.545421 O 0.545820 8.343239 18.816764 -0.676750 O -0.797809 0.525175 20.268408 -0.614620 O -0.649121 2.702320 20.169476 -0.631199 O 7.476724 4.307629 13.188566 -0.572704 O 5.715074 3.430020 12.230083 -0.622248 O 4.169185 1.162534 12.738019 -0.604381 O 3.770189 -0.012906 14.526503 -0.534522 O 0.616211 3.332729 14.594384 -0.545420 O 2.408638 3.379389 13.303987 -0.676750 O 3.752267 5.489025 11.852343 -0.614620 O 3.603579 7.666170 11.951275 -0.631199 O 3.233172 0.656221 2.481649 -0.572702 O 1.471521 1.533830 1.523166 -0.622265 O -0.074367 3.801316 2.031102 -0.604411 O 9.302837 4.976756 3.819586 -0.534518 O 6.148859 1.631121 3.887467 -0.545422 O 7.941285 1.584461 2.597070 -0.676764 O 9.284914 9.402525 1.145426 -0.614602 O 9.136226 7.225380 1.244358 -0.631233 O 1.010381 5.620071 8.225268 -0.572703 O 2.772031 6.497680 9.183751 -0.622265 O 4.317920 8.765166 8.675815 -0.604411 O 4.716916 0.012906 6.887331 -0.534519 O 7.870894 6.594971 6.819450 -0.545421 O 6.078467 6.548311 8.109847 -0.676764 O 4.734838 4.438675 9.561491 -0.614601 O 4.883526 2.261530 9.462559 -0.631232 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 Eu -0.640543 8.052755 20.723666 1.393224 203.826265 0.50766976E+04 0.19992152E+06 24.201958 20.433225 0.411050 1.832536 0.999079 92.711791 249.993159 0.504317 0.308407 -1.266002 -0.052854 0.056612 -0.042466 0.088328 0.007856 0.144260 -0.030141 0.076469 -0.085823 -0.144767 -0.017830 0.162598 27.562310 23.621286 1.650325 -7.178426 23.798148 2.049544 35.267496 0.000011 2 Eu 3.595001 3.088905 11.397085 1.393224 203.826227 0.50766971E+04 0.19992149E+06 24.201952 20.433222 0.411053 1.832537 0.999079 92.711805 249.993178 0.504318 0.308407 -1.266002 0.052854 0.056617 0.042467 0.088331 -0.007856 0.144260 0.030140 0.076469 -0.085824 -0.144767 -0.017830 0.162598 27.562302 23.621271 -1.650320 -7.178426 23.798137 -2.049548 35.267499 0.000016 3 Eu 9.127648 1.875045 0.690168 1.393241 203.822938 0.50765895E+04 0.19991606E+06 24.201662 20.432975 0.411156 1.832564 0.999079 92.711058 249.989859 0.504322 0.308406 -1.266004 0.052851 -0.056614 0.042532 0.088359 0.007891 0.144289 -0.030062 0.076534 -0.085912 -0.144778 -0.017857 0.162634 27.561981 23.620684 1.649960 -7.178186 23.797771 2.050066 35.267489 0.000009 4 Eu 4.892104 6.838895 10.016749 1.393240 203.823189 0.50765977E+04 0.19991647E+06 24.201686 20.432995 0.411156 1.832564 0.999079 92.711093 249.990036 0.504322 0.308406 -1.266004 -0.052851 -0.056614 -0.042531 0.088359 -0.007891 0.144289 0.030062 0.076534 -0.085910 -0.144777 -0.017857 0.162635 27.562009 23.620704 -1.649957 -7.178196 23.797788 -2.050065 35.267534 0.000014 5 Cd 4.215803 9.580230 16.796583 0.847054 201.290082 0.47762365E+04 0.18534706E+06 25.437841 21.057601 1.084282 2.035798 0.997687 79.532715 213.280761 0.453360 0.348147 -1.227521 -0.048846 -0.050156 0.003219 0.070085 0.078299 0.078523 0.031422 -0.007033 0.368402 -0.145086 -0.021365 0.166452 29.849834 37.608795 -7.976693 -4.879649 27.326930 -4.937019 24.613777 -0.000003 6 Cd 0.673763 4.563565 19.406715 0.923380 143.111772 0.36492422E+04 0.13352381E+06 21.063296 18.886307 0.856074 1.978858 0.999318 77.934571 208.629000 0.456696 0.366541 -1.201606 -0.037636 0.040093 0.019068 0.058202 0.135746 -0.000365 -0.044041 0.099043 0.322805 -0.202479 0.073772 0.128707 23.242703 18.740543 -7.178199 1.834134 33.993790 -2.109019 16.993776 0.000003 7 Cd 8.514855 4.616380 15.324168 0.847054 201.290099 0.47762374E+04 0.18534711E+06 25.437842 21.057603 1.084284 2.035798 0.997687 79.532724 213.280787 0.453360 0.348147 -1.227521 0.048846 -0.050157 -0.003219 0.070085 -0.078299 0.078523 -0.031423 -0.007032 0.368401 -0.145086 -0.021365 0.166452 29.849833 37.608792 7.976700 -4.879655 27.326931 4.937009 24.613774 -0.000003 8 Cd 2.280694 9.527415 12.714036 0.923379 143.111082 0.36492203E+04 0.13352279E+06 21.063217 18.886241 0.856088 1.978863 0.999318 77.934447 208.628423 0.456697 0.366541 -1.201607 0.037636 0.040094 -0.019069 0.058203 -0.135749 -0.000365 0.044040 0.099043 0.322812 -0.202482 0.073773 0.128709 23.242611 18.740474 7.178161 1.834128 33.993639 2.109004 16.993719 -0.000003 9 Cd 4.271302 0.347469 4.617251 0.847054 201.290209 0.47762393E+04 0.18534720E+06 25.437852 21.057608 1.084283 2.035798 0.997687 79.532736 213.280828 0.453360 0.348148 -1.227521 0.048846 0.050156 -0.003220 0.070085 0.078300 0.078524 0.031423 -0.007033 0.368401 -0.145087 -0.021365 0.166452 29.849849 37.608796 -7.976674 -4.879673 27.326958 -4.937043 24.613791 -0.000002 10 Cd 7.813342 5.364135 2.007119 0.923386 143.111930 0.36492396E+04 0.13352371E+06 21.063337 18.886321 0.856069 1.978859 0.999318 77.934393 208.628601 0.456695 0.366542 -1.201606 0.037652 -0.040080 -0.019071 0.058204 0.135745 -0.000374 -0.044051 0.099050 0.322767 -0.202473 0.073761 0.128712 23.242782 18.740562 -7.178300 1.834087 33.994045 -2.108924 16.993740 0.000004 11 Cd -0.027750 5.311319 6.089666 0.847054 201.290136 0.47762356E+04 0.18534702E+06 25.437847 21.057601 1.084282 2.035798 0.997687 79.532713 213.280752 0.453360 0.348148 -1.227521 -0.048846 0.050157 0.003219 0.070086 -0.078299 0.078523 -0.031422 -0.007033 0.368401 -0.145086 -0.021365 0.166451 29.849846 37.608798 7.976680 -4.879679 27.326952 4.937036 24.613788 -0.000002 12 Cd 6.206411 0.400285 8.699798 0.923387 143.111534 0.36492264E+04 0.13352309E+06 21.063293 18.886282 0.856081 1.978863 0.999318 77.934311 208.628235 0.456696 0.366542 -1.201606 -0.037654 -0.040081 0.019069 0.058206 -0.135748 -0.000377 0.044049 0.099044 0.322777 -0.202476 0.073760 0.128716 23.242732 18.740522 7.178282 1.834082 33.993967 2.108907 16.993707 -0.000002 13 H 5.663705 6.915636 14.869766 0.091303 1.141311 0.78245409E+01 0.75954046E+02 1.772006 1.611963 -0.755681 2.517153 0.999616 3.386313 9.251956 0.506677 1.245324 -0.717877 -0.022694 -0.005854 -0.047370 0.052850 -0.014088 0.010770 0.008977 0.002003 0.030427 -0.024754 0.008682 0.016071 1.838655 1.667395 0.015173 0.539550 1.438812 0.123637 2.409759 -0.000002 14 H 3.066263 2.987245 17.336640 0.095210 1.234191 0.86378572E+01 0.85680697E+02 1.854138 1.686897 -0.762671 2.516920 0.999637 3.360413 9.187043 0.499835 1.235385 -0.721560 0.031363 0.036068 -0.029742 0.056295 0.005932 -0.017992 -0.005467 -0.014341 -0.031445 -0.024710 0.004311 0.020398 1.924033 2.021108 0.514725 -0.402882 2.046400 -0.393588 1.704592 -0.000001 15 H 7.066952 1.951786 17.250985 0.091303 1.141309 0.78245238E+01 0.75953829E+02 1.772003 1.611960 -0.755677 2.517155 0.999616 3.386309 9.251938 0.506678 1.245323 -0.717878 0.022694 -0.005854 0.047370 0.052850 0.014088 0.010770 -0.008977 0.002003 0.030427 -0.024754 0.008682 0.016071 1.838652 1.667391 -0.015173 0.539547 1.438809 -0.123637 2.409754 -0.000003 16 H -0.111806 7.951095 14.784111 0.095210 1.234191 0.86378606E+01 0.85680734E+02 1.854137 1.686897 -0.762669 2.516920 0.999637 3.360414 9.187044 0.499835 1.235385 -0.721560 -0.031363 0.036067 0.029742 0.056294 -0.005932 -0.017992 0.005467 -0.014341 -0.031445 -0.024710 0.004311 0.020398 1.924033 2.021107 -0.514725 -0.402882 2.046399 0.393588 1.704591 -0.000001 17 H 2.823400 3.012064 6.544068 0.091304 1.141307 0.78245107E+01 0.75953672E+02 1.772002 1.611959 -0.755682 2.517153 0.999616 3.386305 9.251926 0.506678 1.245324 -0.717878 0.022694 0.005854 0.047370 0.052851 -0.014088 0.010770 0.008977 0.002003 0.030427 -0.024753 0.008682 0.016071 1.838650 1.667391 0.015173 0.539548 1.438808 0.123636 2.409751 -0.000002 18 H 5.420842 6.940455 4.077194 0.095209 1.234193 0.86378703E+01 0.85680855E+02 1.854139 1.686898 -0.762671 2.516919 0.999637 3.360416 9.187051 0.499835 1.235385 -0.721560 -0.031363 -0.036067 0.029742 0.056294 0.005933 -0.017992 -0.005467 -0.014341 -0.031444 -0.024709 0.004311 0.020398 1.924034 2.021109 0.514725 -0.402882 2.046401 -0.393588 1.704593 -0.000000 19 H 1.420153 7.975914 4.162849 0.091304 1.141306 0.78244954E+01 0.75953479E+02 1.771999 1.611957 -0.755680 2.517154 0.999616 3.386302 9.251912 0.506679 1.245323 -0.717878 -0.022693 0.005854 -0.047370 0.052850 0.014088 0.010770 -0.008977 0.002003 0.030427 -0.024753 0.008682 0.016071 1.838647 1.667388 -0.015173 0.539546 1.438807 -0.123636 2.409747 -0.000003 20 H 8.598911 1.976605 6.629723 0.095209 1.234193 0.86378797E+01 0.85680975E+02 1.854140 1.686899 -0.762671 2.516919 0.999637 3.360419 9.187062 0.499835 1.235385 -0.721560 0.031363 -0.036067 -0.029742 0.056294 -0.005932 -0.017992 0.005467 -0.014342 -0.031444 -0.024710 0.004311 0.020398 1.924035 2.021110 -0.514725 -0.402882 2.046402 0.393588 1.704593 -0.000001 21 C 6.415488 7.623481 17.728085 -0.000638 37.393822 0.43739661E+03 0.10268887E+05 9.707954 6.982704 0.109758 2.025100 0.999602 27.922819 79.459660 0.624101 0.418026 -1.066273 -0.026485 -0.006258 -0.071544 0.076545 0.021461 0.011840 -0.014316 0.029262 0.023356 -0.037252 0.013683 0.023569 11.518600 9.183765 -4.170629 0.447339 11.900072 4.896609 13.471962 -0.000013 22 C 6.227219 8.479249 18.922977 0.597206 24.461381 0.25079383E+03 0.52104206E+04 7.739434 5.641990 -0.068053 2.031317 0.999420 22.636151 64.014942 0.619400 0.475969 -1.015025 -0.005885 0.042081 0.064059 0.076870 0.067761 -0.034553 -0.051585 -0.015597 -0.061571 -0.062687 -0.045312 0.107998 8.910708 8.938327 -2.361209 2.417483 7.207782 1.978835 10.586014 0.000011 23 C 7.291013 6.600928 17.410304 -0.029563 37.962873 0.43654990E+03 0.10242843E+05 9.786784 6.948905 0.152745 2.041478 0.999620 28.023307 79.691074 0.629346 0.414792 -1.068471 -0.027395 -0.002542 -0.069124 0.074398 0.011645 0.017166 0.006223 0.005942 0.084904 -0.026902 -0.009695 0.036597 11.781842 13.093986 -6.531773 3.638784 11.503787 -0.347124 10.747755 -0.000012 24 C 8.318780 5.871242 18.168782 0.610535 23.857820 0.25368329E+03 0.53085743E+04 7.777043 5.752318 -0.217975 1.983594 0.999448 22.884707 65.879596 0.598405 0.489131 -1.003758 0.044925 -0.033792 0.042467 0.070453 0.075080 -0.050259 -0.007390 -0.031054 -0.057856 -0.086827 -0.012116 0.098942 9.025674 8.488504 -3.494586 2.448023 8.636602 0.508141 9.951916 0.000011 25 C 6.036828 6.975202 15.719681 0.162389 24.485484 0.29088067E+03 0.62020529E+04 7.317287 5.664512 0.392735 2.139132 0.999549 25.239466 69.726596 0.694455 0.413658 -1.063031 0.012620 -0.001019 0.048087 0.049726 0.028802 0.012902 -0.006692 0.009745 0.038668 -0.039159 0.013329 0.025830 8.147158 7.598365 -2.211671 2.373250 6.970791 1.420478 9.872318 -0.000016 26 C 1.610019 0.461638 18.255508 0.018709 36.372670 0.42307572E+03 0.98390213E+04 9.517416 6.858532 0.130369 2.041391 0.999501 27.280777 76.975819 0.631680 0.416942 -1.068194 0.038791 0.048252 -0.030312 0.068933 0.019903 0.008709 -0.020557 0.052006 0.030820 -0.046603 0.018723 0.027880 11.227769 9.391362 -0.527197 -3.331794 17.185262 1.347594 7.106684 -0.000004 27 C 1.498602 8.915075 18.206256 0.607796 24.325582 0.24876639E+03 0.51588088E+04 7.723518 5.623491 -0.156014 2.004165 0.999278 22.534541 63.708854 0.619579 0.476707 -1.014438 -0.022393 -0.066907 -0.005351 0.070757 0.002819 0.080987 -0.003972 0.092803 0.139422 -0.070595 -0.046053 0.116648 8.879496 9.537613 1.092999 -3.476506 10.685239 0.084804 6.415635 0.000009 28 C 0.892613 1.490148 18.853596 -0.011011 39.073344 0.43263667E+03 0.10124811E+05 10.014186 6.941593 0.144906 2.044442 0.999509 27.661880 78.475775 0.626637 0.417663 -1.066986 0.049692 0.050462 -0.040984 0.081825 0.025190 0.003174 -0.030403 -0.019150 -0.026923 -0.039606 -0.003533 0.043139 12.318211 14.408415 -1.448007 -7.974044 10.758812 1.198949 11.787408 0.000000 29 C -0.228155 1.560634 19.786168 0.602170 25.036936 0.25740421E+03 0.53859798E+04 7.924856 5.718017 -0.105748 2.015052 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1.915162 -3.998783 8.379216 -1.998374 8.020948 -0.000006 106 O 6.078467 6.548311 8.109847 -0.676764 48.151307 0.68099993E+03 0.17373639E+05 10.480027 8.093481 0.247736 2.088622 0.997710 30.036670 81.429233 0.665591 0.360707 -1.137241 0.011606 -0.037136 -0.093995 0.101729 -0.048490 0.010579 0.004590 0.139294 0.111330 -0.103824 0.035086 0.068738 12.050632 15.200115 -5.187828 -5.833730 10.703761 2.437411 10.248021 -0.000007 107 O 4.734838 4.438675 9.561491 -0.614601 45.979501 0.67558892E+03 0.17195644E+05 10.244739 8.112207 0.023487 2.041364 0.996586 29.038807 78.549001 0.658785 0.365281 -1.134035 0.002925 -0.018679 -0.029543 0.035075 -0.041581 0.045614 0.040365 0.007469 0.044873 -0.085773 0.032737 0.053036 11.716605 9.581562 -4.474750 -3.258464 14.658499 2.752554 10.909755 -0.000005 108 O 4.883526 2.261530 9.462559 -0.631232 39.210497 0.61063015E+03 0.15145861E+05 9.132641 7.629602 0.323514 2.136755 0.996552 28.817127 76.807750 0.690770 0.357484 -1.140809 0.018906 0.026345 -0.033821 0.046855 0.026837 0.029877 -0.026550 -0.060709 -0.028097 -0.062854 0.012936 0.049918 10.165195 7.231372 1.732144 -2.209180 13.436325 -0.528443 9.827888 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000110 The total net atomic charge of the unit cell is 0.000005 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= 55452 The rms potential error without charges in kcal/mol is= 13.25137 The rms potential error with partial charges in kcal/mol is= 1.64918 The RRMSE value at monopole order= 0.12445 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.63341 The RRMSE value at monopole order with cloud penetration is= 0.12326 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.55172 The RRMSE value at dipole order= 0.04164 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.52424 The RRMSE value at dipole order with cloud penetration= 0.03956 ****************************************************** 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.