76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.380000 0.000000 0.000000 }, { 0.000000 10.752000 0.000000 }, { -4.529619 0.000000 15.371505 }] Nd 2.181682 9.361659 14.945253 2.070532 Nd 6.593889 3.985659 8.112004 2.070532 Nd 3.668699 1.390341 0.426252 2.070532 Nd -0.743508 6.766341 7.259501 2.070532 H -3.253131 9.690778 14.266294 0.130908 H -1.066432 7.811328 11.467143 0.121661 H 5.341066 7.394150 11.537852 0.133700 H 1.648703 4.314778 8.790964 0.130908 H -0.537997 2.435328 11.590115 0.121661 H 3.434506 2.018150 11.519406 0.133700 H 9.103512 1.061222 1.105211 0.130908 H 6.916813 2.940672 3.904362 0.121661 H 0.509315 3.357850 3.833653 0.133700 H 4.201678 6.437222 6.580541 0.130908 H 6.388378 8.316672 3.781390 0.121661 H 2.415875 8.733850 3.852099 0.133700 C 4.664703 8.989747 13.540759 0.584784 C 6.024375 8.619878 12.970476 -0.001405 C -3.199450 9.120922 13.534610 -0.116169 C -1.944124 8.776858 13.011979 -0.032575 C -1.890438 7.999488 11.857579 -0.123942 C -3.052331 7.500595 11.281148 -0.012078 C 6.114504 7.780147 11.879099 -0.109805 C -0.676923 9.208013 13.696011 0.658676 C 7.398814 6.750106 9.965347 0.680564 C 4.110869 3.613747 9.516499 0.584784 C 2.751196 3.243878 10.086782 -0.001405 C 1.595021 3.744922 9.522647 -0.116169 C 0.339696 3.400858 10.045279 -0.032575 C 0.286010 2.623488 11.199679 -0.123942 C 1.447903 2.124595 11.776110 -0.012078 C 2.661067 2.404147 11.178158 -0.109805 C -0.927506 3.832013 9.361247 0.658676 C 1.376757 1.374106 13.091911 0.680564 C 1.185678 1.762253 1.830746 0.584784 C -0.173994 2.132122 2.401029 -0.001405 C 9.049831 1.631078 1.836895 -0.116169 C 7.794505 1.975142 2.359526 -0.032575 C 7.740819 2.752512 3.513926 -0.123942 C 8.902712 3.251405 4.090357 -0.012078 C -0.264123 2.971853 3.492406 -0.109805 C 6.527304 1.543987 1.675494 0.658676 C -1.548433 4.001894 5.406158 0.680564 C 1.739512 7.138253 5.855006 0.584784 C 3.099185 7.508122 5.284723 -0.001405 C 4.255360 7.007078 5.848858 -0.116169 C 5.510685 7.351142 5.326226 -0.032575 C 5.564371 8.128512 4.171826 -0.123942 C 4.402478 8.627405 3.595395 -0.012078 C 3.189314 8.347853 4.193347 -0.109805 C 6.777887 6.919987 6.010258 0.658676 C 4.473624 9.377894 2.279594 0.680564 O 4.608074 9.810125 14.493792 -0.641529 O 3.643656 8.452147 13.053482 -0.637333 O -0.728303 10.121933 14.553741 -0.738544 O 0.386483 8.622029 13.405490 -0.626268 O 6.658212 5.752320 9.808557 -0.615044 O -2.196128 7.235021 9.115302 -0.726134 O 4.167497 4.434125 8.563465 -0.641529 O 5.131916 3.076147 10.003775 -0.637333 O -0.876125 4.745933 8.503517 -0.738544 O -1.990912 3.246029 9.651768 -0.626268 O 2.117359 0.376320 13.248700 -0.615044 O 0.591700 1.859021 13.941955 -0.726134 O 1.242307 0.941875 0.877713 -0.641529 O 2.206725 2.299853 2.318023 -0.637333 O 6.578684 0.630067 0.817764 -0.738544 O 5.463898 2.129971 1.966015 -0.626268 O -0.807831 4.999680 5.562948 -0.615044 O 8.046509 3.516979 6.256203 -0.726134 O 1.682884 6.317875 6.808040 -0.641529 O 0.718465 7.675853 5.367730 -0.637333 O 6.726506 6.006067 6.867988 -0.738544 O 7.841293 7.505971 5.719737 -0.626268 O 3.733022 10.375680 2.122805 -0.615044 O 5.258681 8.892979 1.429550 -0.726134 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 Nd 2.181682 9.361659 14.945253 2.070532 135.944701 0.32291456E+04 0.11204430E+06 17.322367 15.145161 2.550643 2.450227 0.999680 85.508219 207.107246 0.662693 0.266374 -1.331053 -0.011098 0.022169 0.001290 0.024825 -0.002169 0.069040 -0.052978 -0.252388 -0.028511 -0.155936 0.004938 0.150998 19.696319 22.842813 -0.206563 -4.540476 15.726111 -0.053189 20.520033 0.000021 2 Nd 6.593889 3.985659 8.112004 2.070532 135.944679 0.32291450E+04 0.11204427E+06 17.322365 15.145160 2.550644 2.450227 0.999680 85.508215 207.107231 0.662693 0.266374 -1.331053 0.011098 0.022169 -0.001290 0.024825 0.002169 0.069040 0.052978 -0.252388 -0.028510 -0.155936 0.004938 0.150998 19.696316 22.842802 0.206563 -4.540482 15.726109 0.053191 20.520037 0.000012 3 Nd 3.668699 1.390341 0.426252 2.070532 135.944600 0.32291427E+04 0.11204417E+06 17.322357 15.145153 2.550644 2.450227 0.999680 85.508205 207.107177 0.662693 0.266374 -1.331053 0.011098 -0.022169 -0.001290 0.024825 -0.002169 0.069040 -0.052978 -0.252387 -0.028510 -0.155936 0.004938 0.150998 19.696307 22.842799 -0.206562 -4.540473 15.726101 -0.053189 20.520022 0.000025 4 Nd -0.743508 6.766341 7.259501 2.070532 135.944565 0.32291417E+04 0.11204413E+06 17.322353 15.145150 2.550644 2.450227 0.999680 85.508203 207.107161 0.662694 0.266374 -1.331053 -0.011098 -0.022169 0.001290 0.024825 0.002169 0.069040 0.052978 -0.252387 -0.028509 -0.155936 0.004938 0.150998 19.696302 22.842785 0.206562 -4.540477 15.726098 0.053190 20.520023 0.000010 5 H -3.253131 9.690778 14.266294 0.130908 1.058120 0.76051150E+01 0.74382741E+02 1.765470 1.649423 -1.337139 2.261623 0.993646 3.632119 10.449295 0.466821 1.341496 -0.694402 -0.006070 0.022876 0.032616 0.040298 -0.004813 0.001008 0.005310 -0.000053 0.023271 -0.009877 0.000005 0.009872 1.823830 1.650289 -0.014118 -0.016211 1.764149 0.538551 2.057051 0.000002 6 H -1.066432 7.811328 11.467143 0.121661 1.195371 0.91304609E+01 0.92251782E+02 1.834568 1.748841 -1.165035 2.333797 0.996064 3.512413 9.837166 0.482597 1.256143 -0.715286 0.035683 -0.007627 -0.014569 0.039290 -0.001945 -0.006655 0.006776 0.012381 -0.025508 -0.013695 0.000074 0.013620 1.858162 2.215354 -0.128742 -0.251688 1.571456 0.242362 1.787677 0.000003 7 H 5.341066 7.394150 11.537852 0.133700 1.047963 0.75871601E+01 0.72796745E+02 1.645187 1.566282 -1.042731 2.400630 0.997847 3.240814 8.690220 0.526479 1.212529 -0.725542 -0.034104 -0.019152 -0.013478 0.041370 0.007803 0.007178 0.005853 0.008008 -0.002584 -0.008818 -0.005835 0.014653 1.669962 1.949924 0.235684 0.170769 1.523725 0.249488 1.536237 0.000002 8 H 1.648703 4.314778 8.790964 0.130908 1.058121 0.76051196E+01 0.74382794E+02 1.765470 1.649423 -1.337139 2.261622 0.993646 3.632121 10.449300 0.466821 1.341496 -0.694402 0.006070 0.022876 -0.032616 0.040298 0.004813 0.001008 -0.005310 -0.000053 0.023271 -0.009877 0.000005 0.009872 1.823830 1.650289 0.014119 -0.016212 1.764150 -0.538551 2.057051 0.000002 9 H -0.537997 2.435328 11.590115 0.121661 1.195371 0.91304681E+01 0.92251870E+02 1.834569 1.748842 -1.165035 2.333797 0.996064 3.512413 9.837166 0.482597 1.256143 -0.715286 -0.035683 -0.007627 0.014569 0.039290 0.001944 -0.006655 -0.006776 0.012381 -0.025508 -0.013695 0.000074 0.013620 1.858163 2.215355 0.128743 -0.251688 1.571456 -0.242362 1.787677 0.000003 10 H 3.434506 2.018150 11.519406 0.133700 1.047963 0.75871653E+01 0.72796806E+02 1.645188 1.566283 -1.042731 2.400630 0.997847 3.240813 8.690217 0.526479 1.212529 -0.725542 0.034104 -0.019152 0.013478 0.041370 -0.007803 0.007178 -0.005853 0.008008 -0.002584 -0.008818 -0.005835 0.014653 1.669962 1.949925 -0.235684 0.170769 1.523725 -0.249488 1.536237 0.000002 11 H 9.103512 1.061222 1.105211 0.130908 1.058120 0.76051206E+01 0.74382804E+02 1.765470 1.649423 -1.337139 2.261622 0.993646 3.632120 10.449296 0.466821 1.341495 -0.694402 0.006070 -0.022876 -0.032616 0.040298 -0.004813 0.001008 0.005310 -0.000053 0.023271 -0.009877 0.000005 0.009872 1.823830 1.650289 -0.014118 -0.016211 1.764150 0.538551 2.057051 0.000002 12 H 6.916813 2.940672 3.904362 0.121661 1.195371 0.91304692E+01 0.92251885E+02 1.834568 1.748841 -1.165036 2.333797 0.996064 3.512415 9.837172 0.482597 1.256143 -0.715286 -0.035683 0.007627 0.014569 0.039290 -0.001944 -0.006655 0.006776 0.012381 -0.025508 -0.013695 0.000074 0.013620 1.858163 2.215355 -0.128743 -0.251688 1.571456 0.242362 1.787677 0.000003 13 H 0.509315 3.357850 3.833653 0.133700 1.047962 0.75871560E+01 0.72796693E+02 1.645186 1.566281 -1.042731 2.400631 0.997847 3.240813 8.690215 0.526480 1.212528 -0.725542 0.034104 0.019152 0.013478 0.041370 0.007803 0.007178 0.005853 0.008008 -0.002584 -0.008818 -0.005835 0.014653 1.669961 1.949923 0.235684 0.170769 1.523724 0.249488 1.536236 0.000002 14 H 4.201678 6.437222 6.580541 0.130908 1.058120 0.76051146E+01 0.74382737E+02 1.765470 1.649423 -1.337139 2.261622 0.993646 3.632120 10.449298 0.466821 1.341496 -0.694402 -0.006070 -0.022876 0.032616 0.040298 0.004813 0.001008 -0.005310 -0.000053 0.023271 -0.009877 0.000005 0.009872 1.823830 1.650289 0.014119 -0.016212 1.764150 -0.538551 2.057051 0.000002 15 H 6.388378 8.316672 3.781390 0.121661 1.195371 0.91304680E+01 0.92251867E+02 1.834568 1.748841 -1.165036 2.333797 0.996064 3.512413 9.837165 0.482597 1.256143 -0.715286 0.035683 0.007627 -0.014569 0.039290 0.001944 -0.006655 -0.006776 0.012381 -0.025508 -0.013695 0.000074 0.013620 1.858163 2.215355 0.128743 -0.251688 1.571456 -0.242362 1.787677 0.000003 16 H 2.415875 8.733850 3.852099 0.133700 1.047963 0.75871639E+01 0.72796783E+02 1.645187 1.566282 -1.042731 2.400631 0.997847 3.240813 8.690214 0.526480 1.212528 -0.725542 -0.034104 0.019152 -0.013478 0.041370 -0.007803 0.007178 -0.005853 0.008008 -0.002583 -0.008818 -0.005835 0.014653 1.669962 1.949924 -0.235684 0.170769 1.523724 -0.249488 1.536237 0.000002 17 C 4.664703 8.989747 13.540759 0.584784 25.138734 0.26336688E+03 0.55128056E+04 7.892021 5.730105 -0.061882 2.025628 0.999605 22.730207 63.532474 0.625892 0.467515 -1.024420 -0.035024 0.044083 -0.012811 0.057742 -0.001450 0.053998 -0.066338 -0.143243 0.062323 -0.109380 -0.006946 0.116326 9.561420 13.892369 -1.689510 -2.524512 6.895006 3.008235 7.896884 0.000005 18 C 6.024375 8.619878 12.970476 -0.001405 38.229059 0.40974287E+03 0.93987900E+04 9.757324 6.669408 0.077796 2.041122 0.999188 26.352684 72.473763 0.655920 0.407094 -1.080792 0.029858 -0.004578 -0.020210 0.036344 0.005563 0.013374 0.010795 -0.018162 0.000772 -0.018789 -0.002609 0.021398 12.389137 17.756471 -1.739339 -2.742629 8.413474 4.666980 10.997468 0.000001 19 C -3.199450 9.120922 13.534610 -0.116169 35.344422 0.44522794E+03 0.10576222E+05 9.511656 7.162101 -0.129225 1.932124 0.999400 29.773916 87.284948 0.596799 0.432046 -1.049816 -0.000551 -0.012478 -0.013765 0.018587 -0.022717 0.000503 -0.017976 -0.060088 0.084691 -0.052140 0.008724 0.043416 11.029974 16.722835 0.629530 0.406858 7.264228 3.227766 9.102860 0.000003 20 C -1.944124 8.776858 13.011979 -0.032575 39.688967 0.43200004E+03 0.10036543E+05 9.983243 6.825539 0.107475 2.041453 0.999250 26.911350 74.369928 0.651905 0.404409 -1.083087 -0.040119 -0.017088 -0.018510 0.047372 -0.007789 -0.008887 0.009054 -0.005261 -0.000635 -0.010333 -0.007019 0.017352 12.726739 16.828404 2.516371 3.480457 8.724348 5.349567 12.627465 0.000001 21 C -1.890438 7.999488 11.857579 -0.123942 35.736741 0.44357366E+03 0.10523911E+05 9.557840 7.117692 -0.083618 1.939715 0.999542 30.010792 87.837400 0.602769 0.428296 -1.052428 -0.015380 0.008399 0.012831 0.021720 -0.018897 -0.014345 -0.031323 -0.001693 -0.053308 -0.047373 0.013766 0.033607 11.404472 11.442819 2.016760 2.382262 9.257684 6.153162 13.512912 0.000002 22 C -3.052331 7.500595 11.281148 -0.012078 38.877023 0.41853292E+03 0.96434264E+04 9.870825 6.723577 0.093864 2.043610 0.999195 26.468561 72.756202 0.656299 0.405044 -1.083062 -0.004714 0.024933 0.034202 0.042587 0.013333 -0.004846 -0.019382 -0.014819 -0.035220 -0.022567 -0.007511 0.030078 12.814570 11.645200 0.111579 -0.764607 10.114757 7.733965 16.683753 -0.000000 23 C 6.114504 7.780147 11.879099 -0.109805 34.085199 0.41690200E+03 0.97196462E+04 9.234859 6.893908 -0.024272 1.970495 0.999574 29.035078 83.697373 0.614556 0.427492 -1.055014 0.012065 0.007892 0.008114 0.016543 0.012329 0.027041 -0.036055 -0.017133 -0.032403 -0.053547 0.012860 0.040687 10.919188 11.903257 -1.503051 -3.064007 8.794952 5.443270 12.059355 0.000002 24 C -0.676923 9.208013 13.696011 0.658676 22.560547 0.23463573E+03 0.48000934E+04 7.471710 5.498126 -0.196511 2.003657 0.999311 21.863215 61.599157 0.619704 0.483133 -1.010008 0.048592 0.021171 0.033679 0.062798 0.013805 -0.064904 -0.079035 -0.096133 0.174756 -0.106261 -0.030754 0.137015 8.941952 11.500973 1.436298 2.756083 7.307000 3.275791 8.017883 0.000003 25 C 7.398814 6.750106 9.965347 0.680564 22.311533 0.23179942E+03 0.47230072E+04 7.456570 5.485573 -0.253146 1.995030 0.998753 21.418095 60.029695 0.617500 0.486814 -1.009089 -0.003787 -0.017324 -0.071392 0.073562 -0.075385 0.057744 -0.059391 0.070877 -0.162826 -0.095261 -0.048306 0.143567 9.072623 6.378011 1.648803 -1.130913 8.976861 4.017376 11.862996 0.000003 26 C 4.110869 3.613747 9.516499 0.584784 25.138737 0.26336706E+03 0.55128101E+04 7.892021 5.730107 -0.061882 2.025628 0.999605 22.730207 63.532469 0.625892 0.467515 -1.024420 0.035024 0.044083 0.012811 0.057742 0.001450 0.053998 0.066338 -0.143243 0.062323 -0.109380 -0.006946 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0.166437 -0.107822 -0.002408 0.110230 12.669969 9.258864 2.171565 2.165531 13.541207 6.481644 15.209837 0.000001 68 O 5.463898 2.129971 1.966015 -0.626268 32.513611 0.51460639E+03 0.12246891E+05 8.035475 6.994618 0.424341 2.169631 0.997583 28.352786 74.363958 0.721890 0.356520 -1.139975 0.048053 -0.000152 0.068977 0.084065 -0.031003 -0.055545 -0.040102 0.019269 0.021858 -0.084503 0.021473 0.063029 8.649500 12.860538 -1.275347 0.260347 6.824910 1.076383 6.263052 0.000004 69 O -0.807831 4.999680 5.562948 -0.615044 37.371159 0.56919292E+03 0.13864593E+05 8.873418 7.389377 0.308389 2.136608 0.996802 28.326944 74.686376 0.698990 0.359739 -1.139643 0.019106 -0.054416 -0.037489 0.068786 -0.008420 0.035422 -0.041246 0.005463 -0.214902 -0.093237 0.027563 0.065674 10.067872 8.708670 3.887643 1.331251 12.936825 3.850673 8.558121 0.000001 70 O 8.046509 3.516979 6.256203 -0.726134 39.810160 0.64386056E+03 0.16233788E+05 9.269219 7.870588 0.246421 2.070315 0.998499 30.845843 83.742527 0.673324 0.360789 -1.134631 0.095598 -0.003020 -0.060026 0.112921 -0.059413 0.017301 -0.068736 0.070898 -0.009481 -0.099510 0.000854 0.098656 10.351059 9.166373 0.299342 -4.490643 7.135013 0.732723 14.751790 0.000002 71 O 1.682884 6.317875 6.808040 -0.641529 36.232717 0.54337958E+03 0.13094300E+05 8.654475 7.179598 0.513149 2.189718 0.997248 28.797723 75.731274 0.714495 0.355736 -1.141861 0.087859 -0.049543 -0.060403 0.117568 0.014879 0.020614 -0.018582 -0.113124 0.089975 -0.078382 0.023141 0.055242 9.748066 9.239540 1.835818 -2.043380 9.175008 -4.456648 10.829649 0.000006 72 O 0.718465 7.675853 5.367730 -0.637333 32.676226 0.49765797E+03 0.11735233E+05 8.007998 6.817878 0.529154 2.190756 0.998127 28.645167 74.587711 0.741560 0.350267 -1.145963 0.046102 -0.018322 -0.094477 0.106710 -0.031433 0.063108 0.027340 0.004097 -0.066774 -0.087407 0.024631 0.062777 8.778101 13.285916 -0.918339 0.496322 6.648304 -1.347092 6.400083 0.000007 73 O 6.726506 6.006067 6.867988 -0.738544 50.692278 0.80696812E+03 0.21517601E+05 10.966447 8.908944 -0.016055 1.979028 0.997429 31.891038 88.899153 0.622789 0.368831 -1.128933 -0.036140 0.095351 -0.041951 0.110263 -0.026016 -0.053321 0.047360 -0.123607 0.166437 -0.107822 -0.002408 0.110230 12.669962 9.258858 -2.171558 2.165523 13.541200 -6.481639 15.209827 0.000001 74 O 7.841293 7.505971 5.719737 -0.626268 32.513597 0.51460612E+03 0.12246883E+05 8.035472 6.994616 0.424342 2.169631 0.997583 28.352784 74.363942 0.721891 0.356520 -1.139975 -0.048053 -0.000152 -0.068977 0.084065 0.031003 -0.055545 0.040102 0.019269 0.021858 -0.084503 0.021473 0.063029 8.649495 12.860529 1.275349 0.260343 6.824908 -1.076383 6.263048 0.000004 75 O 3.733022 10.375680 2.122805 -0.615044 37.371148 0.56919273E+03 0.13864587E+05 8.873416 7.389375 0.308390 2.136608 0.996802 28.326941 74.686364 0.698990 0.359739 -1.139643 -0.019106 -0.054416 0.037489 0.068786 0.008420 0.035422 0.041246 0.005463 -0.214902 -0.093237 0.027563 0.065674 10.067869 8.708667 -3.887642 1.331247 12.936824 -3.850668 8.558116 0.000001 76 O 5.258681 8.892979 1.429550 -0.726134 39.810143 0.64385989E+03 0.16233767E+05 9.269216 7.870584 0.246422 2.070315 0.998499 30.845842 83.742525 0.673324 0.360789 -1.134631 -0.095598 -0.003020 0.060026 0.112921 0.059413 0.017301 0.068736 0.070898 -0.009481 -0.099510 0.000854 0.098656 10.351056 9.166369 -0.299345 -4.490641 7.135012 -0.732721 14.751787 0.000002 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000262 The total net atomic charge of the unit cell is -0.000004 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= 113860 The rms potential error without charges in kcal/mol is= 8.60002 The rms potential error with partial charges in kcal/mol is= 1.85035 The RRMSE value at monopole order= 0.21516 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.84053 The RRMSE value at monopole order with cloud penetration is= 0.21401 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.45713 The RRMSE value at dipole order= 0.05315 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.44964 The RRMSE value at dipole order with cloud penetration= 0.05228 ****************************************************** 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.