76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.844000 0.000000 0.000000 }, { -2.008204 10.775465 0.000000 }, { 0.000000 0.000000 15.585000 }] Ho 9.087222 1.109873 13.994862 2.029851 Ho 6.174676 4.277860 6.202362 2.029851 Ho -0.251426 9.665592 1.590138 2.029851 Ho 2.661120 6.497605 9.382638 2.029852 H 4.147464 0.950396 14.857181 0.139752 H 5.347600 3.448149 11.939668 0.134316 H 1.439787 2.992347 12.695541 0.114991 H 0.270434 4.437336 7.064680 0.139752 H 9.914298 1.939584 4.147169 0.134316 H 2.978111 2.395386 4.903041 0.114991 H 4.688332 9.825069 0.727819 0.139752 H 3.488196 7.327316 3.645332 0.134316 H 7.396009 7.783118 2.889459 0.114992 H 8.565362 6.338129 8.520319 0.139752 H -1.078502 8.835881 11.437831 0.134316 H 5.857685 8.380079 10.681959 0.114991 C 1.508876 1.254264 14.704448 0.720362 C 6.415863 1.783339 13.686747 0.603848 C 3.060676 4.355443 11.055999 0.579631 C 2.618334 1.887861 13.908054 -0.043921 C 3.946565 1.557055 14.182350 -0.087554 C 4.971200 2.145395 13.435828 -0.012710 C 4.663306 3.052689 12.429037 -0.099842 C 3.342304 3.373798 12.148507 -0.009963 C 2.326546 2.784380 12.887237 -0.109523 C 2.909022 4.133468 6.911948 0.720361 C 8.846035 3.604393 5.894247 0.603849 C 1.357222 1.032290 3.263499 0.579631 C 1.799564 3.499871 6.115554 -0.043921 C 0.471333 3.830678 6.389850 -0.087555 C -0.553302 3.242337 5.643328 -0.012710 C -0.245408 2.335043 4.636538 -0.099842 C 1.075594 2.013934 4.356008 -0.009963 C 2.091352 2.603352 5.094736 -0.109523 C 7.326920 9.521201 0.880553 0.720361 C 2.419933 8.992126 1.898253 0.603848 C 5.775120 6.420022 4.529001 0.579631 C 6.217462 8.887604 1.676946 -0.043921 C 4.889231 9.218410 1.402650 -0.087554 C 3.864596 8.630070 2.149171 -0.012710 C 4.172490 7.722776 3.155962 -0.099842 C 5.493492 7.401667 3.436492 -0.009963 C 6.509250 7.991085 2.697763 -0.109522 C 5.926774 6.641997 8.673052 0.720361 C -0.010239 7.171072 9.690753 0.603849 C 7.478574 9.743175 12.321501 0.579631 C 7.036232 7.275594 9.469446 -0.043921 C 8.364463 6.944787 9.195150 -0.087555 C 9.389098 7.533128 9.941672 -0.012711 C 9.081204 8.440422 10.948463 -0.099842 C 7.760202 8.761531 11.228993 -0.009963 C 6.744444 8.172113 10.490264 -0.109523 O 0.360855 1.758556 14.617171 -0.722103 O 1.800062 0.273697 15.419799 -0.674527 O 6.718094 0.976257 14.581326 -0.615364 O 7.288963 2.288709 12.932433 -0.689807 O 4.007115 4.746592 10.335972 -0.627598 O 1.888277 4.810168 10.900149 -0.629839 O 4.057043 3.629177 6.824672 -0.722103 O 2.617836 5.114036 7.627299 -0.674527 O 8.543804 4.411475 6.788826 -0.615364 O 7.972935 3.099024 5.139933 -0.689807 O 0.410783 0.641140 2.543472 -0.627598 O 2.529621 0.577565 3.107649 -0.629839 O 8.474941 9.016909 0.967829 -0.722103 O 7.035734 10.501768 0.165201 -0.674527 O 2.117702 9.799208 1.003674 -0.615364 O 1.546833 8.486756 2.652567 -0.689807 O 4.828681 6.028873 5.249028 -0.627598 O 6.947519 5.965297 4.684851 -0.629839 O 4.778753 7.146288 8.760329 -0.722103 O 6.217960 5.661429 7.957701 -0.674527 O 0.291992 6.363990 8.796174 -0.615364 O 0.862861 7.676441 10.445067 -0.689807 O 8.425013 10.134325 13.041528 -0.627598 O 6.306175 10.197900 12.477351 -0.629839 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 Ho 9.087222 1.109873 13.994862 2.029851 95.680829 0.20632701E+04 0.63710976E+05 13.889912 12.262957 2.231793 2.469407 0.999920 70.026182 157.600200 0.725742 0.273316 -1.328657 0.016944 0.025879 0.022254 0.038106 0.089970 -0.093385 0.008298 -0.243356 0.394018 -0.239553 0.079925 0.159628 15.665069 20.171379 -1.760883 1.585114 13.571284 0.316388 13.252544 0.000007 2 Ho 6.174676 4.277860 6.202362 2.029851 95.680720 0.20632675E+04 0.63710872E+05 13.889898 12.262947 2.231792 2.469407 0.999920 70.026175 157.600143 0.725743 0.273316 -1.328657 -0.016943 -0.025878 0.022256 0.038106 0.089970 0.093385 -0.008298 -0.243355 0.394017 -0.239552 0.079925 0.159628 15.665052 20.171353 -1.760878 -1.585112 13.571268 -0.316387 13.252535 0.000007 3 Ho -0.251426 9.665592 1.590138 2.029851 95.680854 0.20632707E+04 0.63711000E+05 13.889915 12.262959 2.231792 2.469407 0.999920 70.026184 157.600213 0.725742 0.273316 -1.328657 -0.016942 -0.025879 -0.022254 0.038105 0.089970 -0.093385 0.008298 -0.243357 0.394018 -0.239553 0.079925 0.159628 15.665072 20.171383 -1.760885 1.585114 13.571287 0.316387 13.252547 0.000006 4 Ho 2.661120 6.497605 9.382638 2.029852 95.680637 0.20632654E+04 0.63710790E+05 13.889888 12.262939 2.231793 2.469407 0.999920 70.026170 157.600105 0.725743 0.273316 -1.328657 0.016944 0.025879 -0.022256 0.038107 0.089970 0.093385 -0.008298 -0.243356 0.394018 -0.239553 0.079925 0.159628 15.665039 20.171325 -1.760875 -1.585108 13.571263 -0.316388 13.252528 0.000007 5 H 4.147464 0.950396 14.857181 0.139752 0.999156 0.69845199E+01 0.66768037E+02 1.690127 1.573669 -1.302723 2.285188 0.994456 3.494221 9.886660 0.481895 1.329602 -0.697060 0.010409 -0.028643 0.030011 0.042772 -0.003378 0.002132 -0.003965 -0.004174 0.015296 -0.006521 -0.001602 0.008123 1.751896 1.596271 -0.120823 0.105938 1.753823 -0.523208 1.905594 0.000003 6 H 5.347600 3.448149 11.939668 0.134316 1.061030 0.77140318E+01 0.74633347E+02 1.682909 1.597185 -1.122142 2.363242 0.997039 3.333139 9.098686 0.510498 1.240110 -0.718459 0.032066 0.015658 -0.022576 0.042227 0.006172 -0.007469 -0.004330 0.008046 -0.006402 -0.007033 -0.006237 0.013270 1.715334 1.886647 0.184103 -0.231055 1.595136 -0.328925 1.664218 0.000005 7 H 1.439787 2.992347 12.695541 0.114991 1.284518 0.99039306E+01 0.10196576E+03 1.902436 1.802592 -1.340701 2.243140 0.994118 3.665444 10.311085 0.483550 1.230321 -0.720110 -0.033323 0.013244 -0.010121 0.037259 -0.005794 0.007131 -0.001088 0.009398 -0.003292 -0.008015 -0.003766 0.011780 1.931574 2.437753 -0.116739 0.124750 1.670026 -0.216842 1.686944 0.000006 8 H 0.270434 4.437336 7.064680 0.139752 0.999156 0.69845168E+01 0.66768016E+02 1.690128 1.573670 -1.302723 2.285188 0.994456 3.494224 9.886677 0.481894 1.329604 -0.697059 -0.010409 0.028643 0.030011 0.042772 -0.003378 -0.002132 0.003966 -0.004174 0.015296 -0.006521 -0.001602 0.008123 1.751897 1.596273 -0.120823 -0.105938 1.753824 0.523208 1.905595 0.000003 9 H 9.914298 1.939584 4.147169 0.134316 1.061030 0.77140343E+01 0.74633381E+02 1.682910 1.597186 -1.122144 2.363242 0.997039 3.333140 9.098691 0.510498 1.240111 -0.718459 -0.032066 -0.015658 -0.022576 0.042227 0.006172 0.007469 0.004330 0.008046 -0.006402 -0.007033 -0.006237 0.013270 1.715335 1.886648 0.184103 0.231056 1.595137 0.328925 1.664219 0.000005 10 H 2.978111 2.395386 4.903041 0.114991 1.284517 0.99039195E+01 0.10196559E+03 1.902433 1.802589 -1.340700 2.243140 0.994118 3.665442 10.311069 0.483551 1.230319 -0.720110 0.033323 -0.013244 -0.010121 0.037259 -0.005794 -0.007131 0.001088 0.009398 -0.003291 -0.008015 -0.003765 0.011780 1.931571 2.437750 -0.116737 -0.124749 1.670023 0.216841 1.686941 0.000006 11 H 4.688332 9.825069 0.727819 0.139752 0.999156 0.69845200E+01 0.66768038E+02 1.690127 1.573669 -1.302723 2.285188 0.994456 3.494221 9.886660 0.481895 1.329602 -0.697060 -0.010409 0.028643 -0.030011 0.042772 -0.003378 0.002132 -0.003965 -0.004174 0.015296 -0.006521 -0.001602 0.008123 1.751896 1.596271 -0.120823 0.105938 1.753823 -0.523208 1.905594 0.000003 12 H 3.488196 7.327316 3.645332 0.134316 1.061031 0.77140418E+01 0.74633463E+02 1.682910 1.597186 -1.122144 2.363242 0.997039 3.333140 9.098688 0.510498 1.240110 -0.718459 -0.032066 -0.015658 0.022576 0.042227 0.006172 -0.007469 -0.004330 0.008046 -0.006402 -0.007033 -0.006237 0.013269 1.715335 1.886648 0.184103 -0.231056 1.595137 -0.328925 1.664219 0.000005 13 H 7.396009 7.783118 2.889459 0.114992 1.284516 0.99039077E+01 0.10196544E+03 1.902432 1.802588 -1.340699 2.243141 0.994118 3.665439 10.311060 0.483551 1.230319 -0.720110 0.033323 -0.013244 0.010121 0.037259 -0.005794 0.007131 -0.001088 0.009398 -0.003291 -0.008015 -0.003765 0.011780 1.931570 2.437748 -0.116738 0.124750 1.670023 -0.216842 1.686940 0.000006 14 H 8.565362 6.338129 8.520319 0.139752 0.999154 0.69844994E+01 0.66767794E+02 1.690124 1.573667 -1.302720 2.285189 0.994456 3.494217 9.886646 0.481895 1.329602 -0.697060 0.010409 -0.028643 -0.030011 0.042772 -0.003378 -0.002132 0.003965 -0.004174 0.015296 -0.006521 -0.001602 0.008123 1.751894 1.596269 -0.120823 -0.105938 1.753820 0.523207 1.905591 0.000003 15 H -1.078502 8.835881 11.437831 0.134316 1.061029 0.77140242E+01 0.74633260E+02 1.682908 1.597185 -1.122143 2.363242 0.997039 3.333139 9.098687 0.510498 1.240111 -0.718459 0.032066 0.015658 0.022576 0.042227 0.006172 0.007469 0.004330 0.008046 -0.006402 -0.007033 -0.006237 0.013270 1.715333 1.886647 0.184103 0.231055 1.595135 0.328924 1.664217 0.000005 16 H 5.857685 8.380079 10.681959 0.114991 1.284516 0.99039092E+01 0.10196547E+03 1.902433 1.802589 -1.340698 2.243141 0.994118 3.665440 10.311065 0.483550 1.230319 -0.720110 -0.033323 0.013244 0.010121 0.037259 -0.005794 -0.007131 0.001088 0.009398 -0.003291 -0.008015 -0.003765 0.011780 1.931571 2.437749 -0.116737 -0.124749 1.670023 0.216841 1.686941 0.000006 17 C 1.508876 1.254264 14.704448 0.720362 22.268889 0.22559083E+03 0.45821550E+04 7.520086 5.478491 -0.411494 1.950729 0.998215 21.278195 60.260698 0.604402 0.498921 -0.999246 -0.062457 -0.031228 0.054575 0.088626 -0.000826 0.026977 0.093196 -0.082543 0.116413 -0.081676 -0.044270 0.125946 8.993666 11.166660 1.102460 -1.883091 7.604930 -3.458719 8.209408 0.000012 18 C 6.415863 1.783339 13.686747 0.603848 24.756995 0.25498179E+03 0.52992996E+04 7.843609 5.659265 -0.100632 2.018412 0.999628 22.451959 62.724523 0.625683 0.471023 -1.021541 0.033083 -0.021205 -0.016520 0.042627 0.029557 -0.014230 0.064831 -0.184290 0.133208 -0.122891 -0.001180 0.124071 9.540938 14.201555 -2.723863 1.177520 7.108424 -2.767758 7.312836 0.000014 19 C 3.060676 4.355443 11.055999 0.579631 24.686381 0.25571231E+03 0.53021579E+04 7.731777 5.593542 0.063067 2.067039 0.999794 22.438604 61.996417 0.643801 0.458832 -1.031387 -0.012298 0.001722 -0.044844 0.046532 0.030741 0.006302 0.113938 0.004000 0.010797 -0.116844 -0.002740 0.119584 9.538570 8.454736 -1.263643 0.360724 9.272553 -5.732293 10.888421 0.000012 20 C 2.618334 1.887861 13.908054 -0.043921 39.284781 0.43154648E+03 0.10022880E+05 9.905949 6.817672 0.170399 2.062646 0.999340 26.931776 74.402811 0.652928 0.403902 -1.083481 0.041242 0.020440 -0.029426 0.054631 -0.020414 0.004233 0.004617 -0.022329 -0.015592 -0.022728 -0.003247 0.025974 12.554217 15.776688 2.286879 -3.024604 9.938588 -5.834898 11.947375 -0.000001 21 C 3.946565 1.557055 14.182350 -0.087554 34.617196 0.43148119E+03 0.10154745E+05 9.378686 7.053835 -0.100815 1.950571 0.999249 29.026927 84.295996 0.601837 0.432434 -1.051118 -0.002831 0.003319 -0.015514 0.016116 -0.009766 0.011588 0.028646 -0.075758 0.053701 -0.051815 -0.000772 0.052587 10.904051 16.052734 0.403535 -1.366754 7.649335 -3.416078 9.010085 0.000005 22 C 4.971200 2.145395 13.435828 -0.012710 38.396739 0.41474297E+03 0.95306150E+04 9.754359 6.692516 0.136194 2.059643 0.999255 26.354497 72.252352 0.658162 0.404978 -1.083536 -0.033958 0.002578 -0.012161 0.036162 0.003974 -0.011446 -0.014405 -0.011807 0.020803 -0.016113 -0.007125 0.023238 12.345953 18.354184 -2.487580 1.125153 9.057870 -4.360578 9.625805 -0.000002 23 C 4.663306 3.052689 12.429037 -0.099842 34.389119 0.42522476E+03 0.99693175E+04 9.325921 6.987169 -0.108278 1.943673 0.999360 29.139629 84.414411 0.606798 0.430542 -1.052452 -0.005507 -0.010464 0.002292 0.012045 0.013798 -0.020947 0.033468 -0.020678 0.013915 -0.045737 0.005449 0.040288 11.008344 12.874457 -2.653780 2.455757 9.744100 -5.308108 10.406475 0.000005 24 C 3.342304 3.373798 12.148507 -0.009963 38.681282 0.41118319E+03 0.94360017E+04 9.823342 6.667107 0.079222 2.040364 0.999207 26.408642 72.540597 0.658389 0.405388 -1.082397 0.003350 -0.025725 0.023816 0.035217 -0.003612 -0.008778 0.002231 0.031909 -0.008505 -0.015098 -0.006041 0.021139 12.697829 11.845134 -0.682722 0.432514 12.209015 -8.168540 14.039337 -0.000002 25 C 2.326546 2.784380 12.887237 -0.109523 35.716854 0.43587913E+03 0.10307384E+05 9.575470 7.079589 -0.150821 1.921289 0.999456 29.894593 87.663379 0.600679 0.431203 -1.049511 0.017053 0.000077 0.003467 0.017402 -0.023574 0.016362 0.042754 -0.020908 -0.000405 -0.055343 0.006142 0.049202 11.401617 11.167236 1.660863 -1.947833 10.670682 -6.538879 12.366932 0.000006 26 C 2.909022 4.133468 6.911948 0.720361 22.268899 0.22559096E+03 0.45821583E+04 7.520090 5.478493 -0.411495 1.950729 0.998215 21.278198 60.260715 0.604402 0.498921 -0.999246 0.062457 0.031228 0.054575 0.088626 -0.000826 -0.026977 -0.093196 -0.082543 0.116413 -0.081676 -0.044271 0.125947 8.993671 11.166673 1.102464 1.883099 7.604932 3.458718 8.209408 0.000013 27 C 8.846035 3.604393 5.894247 0.603849 24.756984 0.25498163E+03 0.52992956E+04 7.843608 5.659264 -0.100630 2.018413 0.999628 22.451951 62.724501 0.625683 0.471023 -1.021541 -0.033083 0.021204 -0.016520 0.042627 0.029556 0.014230 -0.064831 -0.184289 0.133209 -0.122891 -0.001180 0.124071 9.540937 14.201555 -2.723865 -1.177520 7.108421 2.767757 7.312835 0.000015 28 C 1.357222 1.032290 3.263499 0.579631 24.686400 0.25571250E+03 0.53021628E+04 7.731783 5.593545 0.063067 2.067039 0.999794 22.438609 61.996445 0.643801 0.458832 -1.031387 0.012298 -0.001722 -0.044844 0.046531 0.030741 -0.006302 -0.113938 0.004000 0.010798 -0.116844 -0.002740 0.119584 9.538579 8.454739 -1.263641 -0.360725 9.272562 5.732303 10.888437 0.000012 29 C 1.799564 3.499871 6.115554 -0.043921 39.284785 0.43154668E+03 0.10022885E+05 9.905950 6.817674 0.170399 2.062646 0.999340 26.931774 74.402805 0.652928 0.403902 -1.083481 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73.177595 0.745157 0.348654 -1.149747 0.036742 0.078350 -0.040144 0.095395 -0.043664 0.035120 0.050310 0.048143 -0.125014 -0.096924 0.025941 0.070984 8.723989 10.818750 -3.252852 1.801739 8.073276 -2.558357 7.279941 0.000003 71 O 4.778753 7.146288 8.760329 -0.722103 39.418406 0.60316089E+03 0.14961494E+05 9.192788 7.588639 0.343223 2.109090 0.998454 30.407229 81.883111 0.689665 0.358035 -1.136798 0.106828 0.013050 -0.068630 0.127643 -0.015294 -0.019197 -0.071190 -0.013219 0.016367 -0.075510 -0.000456 0.075966 10.373918 17.103712 -0.080936 -0.291670 7.122485 0.310811 6.895559 0.000003 72 O 6.217960 5.661429 7.957701 -0.674527 44.162671 0.64450897E+03 0.16259303E+05 10.032330 7.960690 0.021504 2.027701 0.995939 29.757277 80.892478 0.658460 0.368726 -1.128123 -0.001287 0.063537 0.073376 0.097070 -0.011185 -0.035770 -0.048046 -0.070252 0.054275 -0.071369 -0.001357 0.072727 11.538774 8.180069 -0.224285 -0.453153 11.840153 6.507053 14.596101 0.000000 73 O 0.291992 6.363990 8.796174 -0.615364 36.330496 0.51504940E+03 0.12246921E+05 8.695579 6.989485 0.503687 2.195560 0.997604 28.224191 73.735986 0.724195 0.355691 -1.141864 -0.095652 -0.034975 0.002424 0.101874 -0.011972 -0.020218 0.001901 -0.141616 0.137562 -0.097528 0.045210 0.052318 10.057730 10.201197 -3.343081 -2.495990 9.593586 4.446791 10.378407 0.000001 74 O 0.862861 7.676441 10.445067 -0.689807 32.921122 0.52017263E+03 0.12403145E+05 8.002992 6.937457 0.497516 2.165113 0.999214 29.520688 77.306790 0.740351 0.346964 -1.148629 -0.108929 0.015491 0.064553 0.127564 0.032824 0.052763 -0.011511 -0.058341 0.059685 -0.081655 0.028955 0.052700 8.644004 11.725446 0.170618 1.895826 6.980727 1.747312 7.225840 0.000007 75 O 8.425013 10.134325 13.041528 -0.627598 36.224154 0.55755328E+03 0.13506311E+05 8.661795 7.284059 0.498301 2.189348 0.997964 28.522837 74.908777 0.708539 0.356855 -1.142343 0.042633 -0.094128 -0.014963 0.104410 0.054909 0.041952 -0.034966 0.020022 0.044507 -0.090748 0.036076 0.054672 9.870075 9.466535 2.174036 3.092714 8.590118 4.438807 11.553573 -0.000000 76 O 6.306175 10.197900 12.477351 -0.629839 32.259971 0.50149441E+03 0.11823059E+05 7.918034 6.828336 0.592872 2.215776 0.998776 28.304234 73.177652 0.745156 0.348654 -1.149747 -0.036742 -0.078350 -0.040145 0.095395 -0.043664 -0.035120 -0.050310 0.048144 -0.125016 -0.096924 0.025940 0.070984 8.724006 10.818768 -3.252861 -1.801747 8.073292 2.558366 7.279956 0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000336 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= 140732 The rms potential error without charges in kcal/mol is= 5.85574 The rms potential error with partial charges in kcal/mol is= 1.27287 The RRMSE value at monopole order= 0.21737 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.26089 The RRMSE value at monopole order with cloud penetration is= 0.21532 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.43799 The RRMSE value at dipole order= 0.07480 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.42891 The RRMSE value at dipole order with cloud penetration= 0.07325 ****************************************************** 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.