188 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.171000 0.000000 0.000000 }, { -5.067238 12.584203 0.000000 }, { -3.069330 -6.430721 13.366477 }] Nd -3.687946 2.210964 12.415185 2.205905 Nd -1.862965 5.815882 11.330629 2.209482 Nd 8.722378 3.942518 0.951292 2.205904 Nd 6.897397 0.337600 2.035848 2.209482 P -1.911728 6.576565 1.729355 1.384611 P 6.771981 -0.542919 5.706684 1.319696 P -1.109577 11.201420 0.809875 1.342828 P 2.408783 10.022388 0.763092 1.307932 P -5.189351 4.798177 10.258771 1.371886 P 6.946160 -0.423083 11.637122 1.384611 P -1.737549 6.696401 7.659793 1.319696 P 6.144009 -5.047938 12.556602 1.342828 P 2.625649 -3.868906 12.603385 1.307932 P 10.223783 1.355305 3.107706 1.371886 H -0.533374 7.136142 5.009756 0.267777 H 1.554136 9.784294 3.633008 0.275755 H -6.464486 5.795854 12.600578 0.274991 H -0.220851 1.146101 12.893304 0.269772 H 1.134025 3.040775 8.513109 0.124993 H -3.998907 4.698311 7.584139 0.280892 H 1.723679 1.293653 7.098936 0.114602 H -2.710993 8.415868 1.559868 0.439417 H 0.669636 -0.718462 7.271363 0.105537 H -1.002381 -1.051858 8.840588 0.123641 H -0.954798 5.409676 3.484641 0.171606 H -2.205069 6.194696 3.992567 0.185089 H -0.787079 8.915054 2.933942 0.132764 H -1.850066 8.802459 4.083459 0.138339 H -0.277896 9.478876 5.659366 0.106573 H 4.712584 -2.023915 4.525889 0.152946 H 2.710778 7.968508 4.289302 0.115619 H 1.717302 7.759802 5.484266 0.123351 H 1.214393 6.233353 3.784050 0.125361 H 1.017921 7.411785 2.760178 0.127150 H 7.343268 -2.737953 6.274224 0.138384 H 8.215675 -2.265455 5.064558 0.168642 H 3.170488 0.785198 0.612185 0.163765 H 2.472589 0.079332 1.815168 0.159713 H -4.108826 10.546847 0.604165 0.147534 H -4.699644 11.617628 1.587937 0.127784 H 0.597672 1.446605 1.026545 0.125343 H -1.717043 -4.573486 13.081771 0.125348 H 1.068345 3.145116 12.588548 0.162011 H 4.656444 9.312176 0.680354 0.156215 H 3.060208 7.370758 1.801801 0.132426 H 4.591674 7.090308 1.602641 0.121475 H 2.502446 0.762211 12.718203 0.137302 H 1.589342 1.095274 11.484477 0.131100 H 7.090128 5.374780 8.184294 0.154503 H 6.718205 3.892000 8.522466 0.145362 H 7.275318 3.184872 6.267541 0.116342 H 7.611328 4.674193 5.905310 0.122923 H -3.630434 2.916568 8.962223 0.129598 H 8.465310 2.101235 8.161571 0.127803 H 5.567806 -0.982660 8.356721 0.267777 H 3.480296 -3.630812 9.733469 0.275755 H 11.498918 0.357628 0.765899 0.274991 H 5.255283 5.007381 0.473173 0.269772 H 3.900407 3.112707 4.853368 0.124994 H 9.033339 1.455171 5.782338 0.280892 H 3.310753 4.859829 6.267541 0.114602 H 7.745425 -2.262386 11.806609 0.439417 H 4.364796 6.871944 6.095114 0.105540 H 6.036813 7.205340 4.525889 0.123648 H 5.989230 0.743806 9.881836 0.171606 H 7.239501 -0.041214 9.373910 0.185089 H 5.821511 -2.761572 10.432535 0.132764 H 6.884498 -2.648977 9.283018 0.138341 H 5.312328 -3.325394 7.707111 0.106572 H 0.321848 8.177397 8.840588 0.152946 H 2.323654 -1.815026 9.077175 0.115620 H 3.317130 -1.606320 7.882211 0.123351 H 3.820039 -0.079871 9.582427 0.125360 H 4.016511 -1.258303 10.606299 0.127150 H -2.308836 8.891435 7.092253 0.138385 H -3.181243 8.418937 8.301919 0.168646 H 1.863944 5.368284 12.754292 0.163765 H 2.561843 6.074150 11.551309 0.159713 H 9.143258 -4.393365 12.762312 0.147535 H 9.734076 -5.464146 11.778540 0.127785 H 4.436760 4.706877 12.339932 0.125343 H 6.751475 10.726968 0.284706 0.125352 H 3.966087 3.008366 0.777929 0.162011 H 0.377988 -3.158694 12.686123 0.156218 H 1.974224 -1.217276 11.564676 0.132426 H 0.442758 -0.936826 11.763836 0.121476 H 2.531986 5.391271 0.648274 0.137302 H 3.445090 5.058208 1.882000 0.131100 H -2.055696 0.778702 5.182183 0.154506 H -1.683773 2.261482 4.844011 0.145362 H -2.240886 2.968610 7.098936 0.116342 H -2.576896 1.479289 7.461167 0.122923 H 8.664866 3.236914 4.404254 0.129598 H -3.430878 4.052247 5.204906 0.127804 C -2.037557 0.644207 10.627686 0.564753 C -0.746477 3.239380 10.355010 0.586214 C -0.951510 0.813164 9.625200 -0.025599 C -0.321022 2.053202 9.516932 -0.066480 C 0.694467 2.223395 8.577268 -0.107095 C 1.053256 1.173824 7.732507 -0.107940 C 0.424593 -0.022141 7.838102 -0.087717 C -0.580662 -0.225696 8.779102 -0.143765 C -1.402341 6.270740 3.455234 -0.407325 C -0.908955 8.697068 3.870932 -0.110812 C -0.090466 9.647140 4.723713 -0.105045 C 1.783412 8.055028 4.561979 -0.117419 C 0.924532 7.154844 3.691821 -0.103115 C 7.312550 -2.282342 5.418770 -0.409625 C 2.724171 -0.031828 0.884861 -0.390303 C -4.526258 11.420307 0.653621 -0.099752 C 0.769715 1.188098 0.106932 -0.095986 C 3.908005 9.178114 0.077526 -0.398058 C 3.714302 6.982467 1.201646 -0.102149 C 1.615081 0.649675 12.345278 -0.105768 C 7.440895 4.538744 8.530486 -0.397958 C 7.987362 3.842743 6.234125 -0.099057 C -4.020092 2.782844 8.084045 -0.101482 C 7.071989 5.509275 2.738791 0.564753 C 5.780909 2.914102 3.011467 0.586214 C 5.985942 5.340318 3.741277 -0.025598 C 5.355454 4.100280 3.849545 -0.066479 C 4.339965 3.930087 4.789209 -0.107095 C 3.981176 4.979658 5.633970 -0.107939 C 4.609839 6.175623 5.528375 -0.087717 C 5.615094 6.379178 4.587375 -0.143767 C 6.436773 -0.117258 9.911243 -0.407325 C 5.943387 -2.543586 9.495545 -0.110813 C 5.124898 -3.493658 8.642764 -0.105044 C 3.251020 -1.901546 8.804498 -0.117419 C 4.109900 -1.001362 9.674656 -0.103115 C -2.278118 8.435824 7.947707 -0.409626 C 2.310261 6.185310 12.481616 -0.390303 C 9.560690 -5.266825 12.712856 -0.099754 C 4.264717 4.965384 13.259545 -0.095988 C 1.126427 -3.024632 13.288951 -0.398059 C 1.320130 -0.828985 12.164831 -0.102149 C 3.419351 5.503807 1.021199 -0.105767 C -2.406463 1.614738 4.835991 -0.397959 C -2.952930 2.310739 7.132352 -0.099057 C 9.054524 3.370638 5.282432 -0.101482 N -0.499216 7.282625 4.111528 0.040328 N 1.382018 9.497394 4.480443 0.047643 N -3.601099 12.446065 0.093565 0.042632 N 0.605134 1.262496 13.258209 0.043745 N -4.645212 4.058002 7.622902 0.036324 N 5.533648 -1.129143 9.254949 0.040328 N 3.652414 -3.343912 8.886034 0.047644 N 8.635531 -6.292583 13.272912 0.042633 N 4.429298 4.890986 0.108268 0.043746 N 9.679644 2.095480 5.743575 0.036324 O -3.229286 0.639894 10.254761 -0.569319 O -1.737755 0.622589 11.862748 -0.668248 O -1.932222 3.277370 10.817490 -0.718499 O 0.055006 4.176892 10.538130 -0.585554 O -0.725147 7.063234 0.936990 -0.861578 O -2.518749 5.273765 1.300558 -0.842407 O -3.018119 7.706424 1.833881 -0.712752 O 5.586088 -0.614821 6.681902 -0.857526 O 6.360735 -0.018120 4.356135 -0.867864 O 7.981378 0.120513 6.338383 -0.813511 O -3.526765 4.766344 12.794392 -0.943859 O -1.821167 9.848257 0.923624 -0.867680 O -0.184616 11.557339 1.940812 -0.830278 O -5.076582 3.415242 10.870956 -0.902074 O -6.310880 5.624945 10.878976 -0.847013 O -3.897151 5.555273 10.134463 -0.880800 O 2.320353 11.357581 0.028070 -0.913854 O 2.637781 10.339188 2.244231 -0.835991 O 1.297363 9.040928 0.503916 -0.852486 O 8.263718 5.513588 3.111716 -0.569319 O 6.772187 5.530893 1.503729 -0.668248 O 6.966654 2.876112 2.548987 -0.718499 O 4.979426 1.976590 2.828347 -0.585554 O 5.759579 -0.909752 12.429487 -0.861578 O 7.553181 0.879717 12.065919 -0.842407 O 8.052551 -1.552942 11.532596 -0.712751 O -0.551656 6.768303 6.684575 -0.857526 O -1.326303 6.171602 9.010342 -0.867864 O -2.946946 6.032969 7.028094 -0.813511 O 8.561197 1.387138 0.572085 -0.943859 O 6.855599 -3.694775 12.442853 -0.867680 O 5.219048 -5.403857 11.425665 -0.830278 O 10.111014 2.738240 2.495521 -0.902074 O 11.345312 0.528537 2.487501 -0.847013 O 8.931583 0.598209 3.232014 -0.880800 O 5.783409 1.226622 -0.028070 -0.913854 O 2.396651 -4.185706 11.122246 -0.835991 O 3.737069 -2.887446 12.862561 -0.852486 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 -3.687946 2.210964 12.415185 2.205905 153.598513 0.41082432E+04 0.14929218E+06 17.955171 16.605782 2.543690 2.484312 0.999627 81.449097 192.888940 0.669625 0.251706 -1.369014 -0.044916 0.006587 0.020288 0.049723 0.010434 0.021316 -0.046065 0.065092 -0.013161 -0.069580 0.023480 0.046100 19.595497 19.525346 3.825587 -0.503066 21.128071 0.063834 18.133073 0.000044 2 Nd -1.862965 5.815882 11.330629 2.209482 159.038880 0.41975030E+04 0.15334045E+06 18.399015 16.765029 2.575393 2.494639 0.999650 81.459903 193.351524 0.667716 0.251101 -1.369992 -0.030090 -0.000803 -0.019352 0.035784 0.010837 -0.018471 -0.015217 0.058131 0.099451 -0.049402 0.001706 0.047696 20.395047 16.830084 2.870428 1.288775 22.685384 1.283835 21.669672 0.000062 3 Nd 8.722378 3.942518 0.951292 2.205904 153.598664 0.41082484E+04 0.14929241E+06 17.955184 16.605794 2.543690 2.484312 0.999627 81.449121 192.889041 0.669624 0.251706 -1.369014 0.044916 -0.006587 -0.020288 0.049723 0.010434 0.021316 -0.046065 0.065092 -0.013163 -0.069580 0.023480 0.046100 19.595511 19.525360 3.825590 -0.503067 21.128088 0.063834 18.133086 0.000028 4 Nd 6.897397 0.337600 2.035848 2.209482 159.039014 0.41975075E+04 0.15334066E+06 18.399027 16.765040 2.575393 2.494639 0.999650 81.459919 193.351603 0.667715 0.251101 -1.369992 0.030090 0.000803 0.019352 0.035785 0.010837 -0.018470 -0.015217 0.058131 0.099453 -0.049402 0.001707 0.047695 20.395061 16.830094 2.870431 1.288776 22.685401 1.283836 21.669687 0.000060 5 P -1.911728 6.576565 1.729355 1.384611 66.106853 0.11771731E+04 0.35022638E+05 13.335828 10.985640 0.212275 1.874085 0.999497 47.214412 146.071774 0.535496 0.384452 -1.100498 -0.061479 -0.018122 -0.077440 0.100524 -0.055173 -0.035322 -0.008759 0.061381 -0.071709 -0.067750 -0.014045 0.081795 15.239982 14.783353 5.909083 0.887448 16.951685 0.176555 13.984909 -0.000021 6 P 6.771981 -0.542919 5.706684 1.319696 73.461139 0.12886026E+04 0.39133832E+05 13.868516 11.160953 0.321956 1.879970 0.999545 49.568454 153.899262 0.556363 0.362506 -1.119092 -0.028208 0.094001 -0.012652 0.098954 -0.030309 -0.007768 -0.008915 0.009562 -0.086077 -0.035856 -0.009174 0.045030 15.862755 12.414615 3.868747 -0.509679 15.505888 -0.266334 19.667761 -0.000030 7 P -1.109577 11.201420 0.809875 1.342828 59.960244 0.10660735E+04 0.31126750E+05 12.843191 10.737648 0.295395 1.883657 0.999646 48.978906 153.079598 0.517246 0.405567 -1.079401 0.051538 -0.033178 0.011624 0.062386 0.011578 -0.011861 -0.051274 -0.007946 0.079776 -0.045947 -0.020229 0.066177 14.367223 14.877707 0.175614 0.912482 15.130995 0.839126 13.092966 -0.000011 8 P 2.408783 10.022388 0.763092 1.307932 58.680413 0.10772903E+04 0.31578172E+05 12.892533 10.983150 0.324415 1.882563 0.999749 50.149849 157.723911 0.497622 0.419906 -1.068659 -0.058231 0.040784 0.002282 0.071129 0.018509 -0.014687 -0.027265 0.074622 0.004645 -0.053139 0.002532 0.050607 14.413969 11.790225 -0.802794 -0.194306 18.447129 1.205931 13.004554 -0.000026 9 P -5.189351 4.798177 10.258771 1.371886 65.696116 0.12064084E+04 0.36198648E+05 13.079243 10.930448 0.170998 1.847618 0.999649 48.804071 152.807213 0.549661 0.371375 -1.107441 0.026871 0.016569 0.077364 0.083557 0.018357 0.001501 -0.008242 -0.037958 0.064427 -0.037488 0.011047 0.026441 14.450415 13.917042 -0.551789 -1.540101 12.945816 1.551603 16.488385 -0.000031 10 P 6.946160 -0.423083 11.637122 1.384611 66.106865 0.11771733E+04 0.35022646E+05 13.335829 10.985640 0.212275 1.874085 0.999497 47.214418 146.071794 0.535496 0.384452 -1.100498 0.061479 0.018122 0.077440 0.100524 -0.055173 -0.035322 -0.008759 0.061381 -0.071709 -0.067750 -0.014045 0.081795 15.239983 14.783354 5.909083 0.887448 16.951686 0.176554 13.984910 -0.000021 11 P -1.737549 6.696401 7.659793 1.319696 73.461138 0.12886025E+04 0.39133827E+05 13.868516 11.160953 0.321955 1.879969 0.999545 49.568454 153.899266 0.556363 0.362506 -1.119092 0.028208 -0.094001 0.012652 0.098954 -0.030309 -0.007768 -0.008915 0.009562 -0.086077 -0.035856 -0.009174 0.045030 15.862756 12.414615 3.868748 -0.509679 15.505891 -0.266334 19.667761 -0.000030 12 P 6.144009 -5.047938 12.556602 1.342828 59.960250 0.10660736E+04 0.31126755E+05 12.843191 10.737649 0.295395 1.883657 0.999646 48.978907 153.079597 0.517246 0.405567 -1.079401 -0.051538 0.033178 -0.011624 0.062386 0.011578 -0.011861 -0.051274 -0.007946 0.079776 -0.045947 -0.020229 0.066176 14.367223 14.877707 0.175613 0.912481 15.130995 0.839126 13.092966 -0.000011 13 P 2.625649 -3.868906 12.603385 1.307932 58.680408 0.10772901E+04 0.31578167E+05 12.892533 10.983150 0.324415 1.882562 0.999749 50.149847 157.723910 0.497622 0.419906 -1.068659 0.058231 -0.040784 -0.002282 0.071129 0.018509 -0.014687 -0.027265 0.074623 0.004646 -0.053139 0.002532 0.050607 14.413970 11.790224 -0.802794 -0.194306 18.447129 1.205932 13.004555 -0.000026 14 P 10.223783 1.355305 3.107706 1.371886 65.696127 0.12064085E+04 0.36198651E+05 13.079238 10.930444 0.170998 1.847618 0.999649 48.804065 152.807144 0.549662 0.371375 -1.107441 -0.026871 -0.016569 -0.077367 0.083560 0.018357 0.001501 -0.008242 -0.037958 0.064430 -0.037489 0.011047 0.026441 14.450410 13.917036 -0.551789 -1.540101 12.945812 1.551603 16.488380 -0.000031 15 H -0.533374 7.136142 5.009756 0.267777 0.582509 0.36986307E+01 0.30971682E+02 1.310878 1.243363 -1.125357 2.418590 0.998251 3.079462 8.892739 0.466655 1.567423 -0.651461 -0.000259 -0.007246 0.024432 0.025485 -0.001701 0.003593 0.002109 0.004089 -0.032371 -0.011850 0.003390 0.008460 1.362969 1.098635 0.069473 -0.094063 1.117045 -0.111074 1.873227 -0.000003 16 H 1.554136 9.784294 3.633008 0.275755 0.524727 0.33979870E+01 0.27893482E+02 1.232454 1.202851 -1.135182 2.428303 0.998554 2.955946 8.487339 0.467296 1.596737 -0.647611 0.003446 0.014169 -0.030697 0.033984 0.001788 0.008702 0.003359 0.001906 -0.007922 -0.009503 -0.000597 0.010100 1.254129 1.082069 0.058979 -0.150072 1.125501 -0.163468 1.554816 -0.000006 17 H -6.464486 5.795854 12.600578 0.274991 0.533313 0.34577946E+01 0.28458772E+02 1.236327 1.204066 -1.084755 2.447569 0.998754 2.968681 8.486512 0.473321 1.572291 -0.651250 0.011114 -0.007993 -0.023529 0.027222 0.000472 0.002101 -0.002865 0.000438 -0.034920 -0.012355 0.006005 0.006350 1.252842 1.145857 -0.060509 -0.182240 1.066392 0.168424 1.546278 0.000001 18 H -0.220851 1.146101 12.893304 0.269772 0.542463 0.36027861E+01 0.30051876E+02 1.262922 1.240214 -1.137612 2.413005 0.998158 3.088507 8.979513 0.458656 1.600981 -0.646291 -0.031200 -0.000254 -0.008534 0.032347 0.002853 -0.006696 -0.009238 -0.003611 -0.008924 -0.011179 -0.001792 0.012972 1.280554 1.505312 -0.039615 0.227709 1.123423 0.021000 1.212926 -0.000003 19 H 1.134025 3.040775 8.513109 0.124993 1.070068 0.79364058E+01 0.77087555E+02 1.674177 1.608683 -1.019370 2.406650 0.998104 3.303802 8.943279 0.515700 1.222780 -0.723280 0.017078 0.037480 -0.005695 0.041579 0.008644 -0.010955 -0.000842 -0.005106 -0.027694 -0.016579 0.000561 0.016018 1.670994 1.576819 0.295595 -0.103437 1.993770 -0.063780 1.442392 -0.000023 20 H -3.998907 4.698311 7.584139 0.280892 0.524474 0.34022784E+01 0.27952195E+02 1.234935 1.204846 -1.130362 2.430252 0.998646 2.959077 8.514491 0.465946 1.600017 -0.646939 0.020131 0.022604 0.002776 0.030396 -0.007262 0.003394 0.001350 0.003373 0.007739 -0.009585 0.002553 0.007032 1.253941 1.307711 0.315470 -0.020135 1.380567 0.007074 1.073544 -0.000004 21 H 1.723679 1.293653 7.098936 0.114602 1.025438 0.70365491E+01 0.65684933E+02 1.569836 1.467770 -0.746377 2.523585 0.999840 3.103777 7.981142 0.571495 1.148120 -0.741883 0.026239 0.004788 -0.027539 0.038338 0.007217 -0.015859 0.005762 -0.012600 -0.010003 -0.022622 0.010319 0.012303 1.612457 1.794476 0.032458 -0.484571 1.317260 -0.083036 1.725636 -0.000021 22 H -2.710993 8.415868 1.559868 0.439417 0.354964 0.19664725E+01 0.14118407E+02 0.951403 0.916922 -1.352240 2.411185 0.999585 2.243319 6.078483 0.532109 1.603274 -0.645165 -0.003519 0.014944 -0.006195 0.016555 -0.003590 -0.000676 -0.000695 0.001098 -0.010615 -0.003980 -0.001421 0.005402 0.969636 0.878350 0.099664 -0.009093 1.165625 -0.121824 0.864934 -0.000003 23 H 0.669636 -0.718462 7.271363 0.105537 1.066658 0.74059586E+01 0.69647285E+02 1.577568 1.479449 -0.719487 2.530351 0.999844 3.114988 7.899519 0.587670 1.108281 -0.752503 0.008618 -0.026795 -0.025598 0.038046 0.005767 -0.014925 0.007622 -0.012206 -0.009905 -0.021832 0.009485 0.012348 1.616581 1.451244 -0.289794 -0.152566 1.790212 0.377684 1.608287 -0.000018 24 H -1.002381 -1.051858 8.840588 0.123641 1.006245 0.72889676E+01 0.68442998E+02 1.535630 1.486489 -0.784497 2.513692 0.999764 3.046328 7.781844 0.573792 1.136812 -0.745898 -0.021951 -0.033560 -0.000208 0.040102 0.008241 -0.013102 0.005283 -0.013705 -0.009306 -0.020569 0.008202 0.012367 1.527674 1.444935 0.216250 -0.012945 1.837995 -0.018112 1.300094 -0.000030 25 H -0.954798 5.409676 3.484641 0.171606 0.913259 0.70386909E+01 0.66821211E+02 1.565302 1.561249 -0.733692 2.562778 0.999912 3.115340 8.533537 0.496821 1.298624 -0.707421 0.005040 -0.029349 0.000066 0.029779 -0.000207 0.001487 0.006558 -0.009327 -0.032724 -0.012947 0.000947 0.011999 1.554084 1.480522 -0.096382 -0.007331 1.855239 0.039387 1.326491 -0.000028 26 H -2.205069 6.194696 3.992567 0.185089 0.862880 0.63974412E+01 0.60312606E+02 1.597742 1.557664 -1.126011 2.388986 0.996167 3.341723 9.640393 0.456806 1.422239 -0.679915 -0.027880 -0.006502 0.014564 0.032120 0.006103 -0.001335 0.008542 0.002910 -0.033594 -0.015643 0.002858 0.012785 1.620399 1.895914 0.228809 -0.264439 1.407851 -0.073955 1.557432 -0.000014 27 H -0.787079 8.915054 2.933942 0.132764 0.880958 0.65854957E+01 0.62909603E+02 1.637921 1.591097 -1.339353 2.249221 0.993106 3.815363 11.296781 0.444776 1.441570 -0.673609 0.007118 0.016645 -0.032836 0.037496 -0.002571 -0.006313 -0.003032 -0.004758 0.006723 -0.008988 0.002373 0.006615 1.671842 1.372125 0.029361 0.031582 1.446492 -0.200495 2.196910 -0.000004 28 H -1.850066 8.802459 4.083459 0.138339 0.964751 0.73753007E+01 0.70087466E+02 1.556909 1.545871 -0.641926 2.590773 0.999878 3.082722 8.159076 0.530454 1.215061 -0.726998 -0.036847 0.008451 0.006002 0.038277 -0.005555 -0.006953 -0.002724 0.003725 -0.048458 -0.018552 0.004020 0.014533 1.546645 1.898847 -0.015048 -0.097580 1.322940 0.029755 1.418149 -0.000022 29 H -0.277896 9.478876 5.659366 0.106573 0.994934 0.73370708E+01 0.71378040E+02 1.721808 1.634726 -1.157324 2.318906 0.994003 3.800858 11.035166 0.460963 1.365836 -0.688791 -0.010737 -0.002719 0.028728 0.030790 -0.003108 -0.003473 -0.002449 0.027286 0.020794 -0.017785 0.005335 0.012450 1.789390 1.405494 0.081789 -0.226678 1.434274 -0.095795 2.528402 -0.000010 30 H 4.712584 -2.023915 4.525889 0.152946 1.039187 0.79949202E+01 0.78757120E+02 1.727945 1.678267 -1.134175 2.363288 0.996185 3.432498 9.739146 0.470643 1.321110 -0.700796 -0.016500 0.038431 -0.009492 0.042886 -0.011014 0.000780 -0.003813 0.006350 -0.049745 -0.017282 -0.002706 0.019987 1.748055 1.433116 -0.106827 0.066482 2.256974 -0.156088 1.554074 -0.000016 31 H 2.710778 7.968508 4.289302 0.115619 1.040071 0.79528895E+01 0.78390470E+02 1.730569 1.672666 -1.004797 2.395972 0.996127 3.646654 10.415107 0.471024 1.319242 -0.699697 0.030088 -0.000594 -0.010292 0.031805 0.004016 -0.005789 0.003205 0.008226 -0.027305 -0.012264 0.001018 0.011246 1.757820 2.247054 -0.236135 -0.268324 1.504892 0.080954 1.521514 -0.000009 32 H 1.717302 7.759802 5.484266 0.123351 1.044981 0.82580885E+01 0.82037373E+02 1.732658 1.703806 -0.990637 2.412849 0.996840 3.565837 10.170872 0.467716 1.318232 -0.700951 -0.006398 -0.015846 0.033412 0.037528 -0.002978 0.003909 -0.003933 -0.015780 0.028526 -0.013637 0.001322 0.012315 1.743949 1.523995 -0.013039 -0.098879 1.554271 -0.183436 2.153580 -0.000010 33 H 1.214393 6.233353 3.784050 0.125361 0.987490 0.74895218E+01 0.71632415E+02 1.589562 1.562497 -0.632278 2.581655 0.999918 3.212189 8.601697 0.523884 1.222407 -0.724023 0.008018 -0.030208 0.003839 0.031489 -0.001601 -0.003777 0.001028 -0.009065 -0.021842 -0.009037 0.000403 0.008634 1.589796 1.507019 -0.244808 -0.018929 1.950706 -0.025805 1.311663 -0.000018 34 H 1.017921 7.411785 2.760178 0.127150 0.880364 0.66447020E+01 0.63263671E+02 1.606538 1.575104 -1.079926 2.367667 0.995958 3.676478 10.671285 0.459465 1.400149 -0.682330 0.002007 0.012719 -0.035772 0.038019 -0.001452 -0.004867 -0.001818 0.000956 0.018373 -0.006335 -0.002064 0.008399 1.625592 1.461099 0.005296 -0.170632 1.350342 -0.129230 2.065335 -0.000008 35 H 7.343268 -2.737953 6.274224 0.138384 1.058814 0.83118766E+01 0.82281652E+02 1.716679 1.685349 -0.951283 2.432684 0.997722 3.442890 9.639646 0.482826 1.281480 -0.709563 0.004077 -0.004943 0.027112 0.027859 0.010398 0.007529 -0.004749 0.006598 0.036145 -0.019161 0.003945 0.015216 1.727337 1.423465 0.056616 -0.070452 1.590069 -0.172848 2.168478 -0.000020 36 H 8.215675 -2.265455 5.064558 0.168642 1.054151 0.83825788E+01 0.83315404E+02 1.738073 1.716711 -1.028161 2.425218 0.997039 3.306328 9.333567 0.467423 1.318403 -0.703207 0.031187 0.011718 -0.011526 0.035253 0.007699 -0.000415 0.000974 0.026045 0.007551 -0.016445 0.002573 0.013871 1.731046 2.014706 0.165937 -0.233825 1.579867 0.019916 1.598565 -0.000029 37 H 3.170488 0.785198 0.612185 0.163765 0.821620 0.59657914E+01 0.55594389E+02 1.575844 1.524471 -1.165703 2.356158 0.994642 3.521810 10.296417 0.449927 1.460836 -0.671432 0.020116 0.020035 -0.008744 0.029707 0.009407 0.004822 -0.004822 0.002052 0.016879 -0.014572 0.006559 0.008012 1.614743 1.702393 0.376397 -0.062631 1.851735 -0.150682 1.290101 -0.000007 38 H 2.472589 0.079332 1.815168 0.159713 1.014527 0.81430507E+01 0.80019465E+02 1.666603 1.668415 -0.848568 2.497997 0.999089 3.254477 9.012834 0.486234 1.281894 -0.711088 0.000727 0.002103 0.032268 0.032344 0.005277 0.002620 -0.000669 0.012219 0.043957 -0.015479 0.000404 0.015075 1.653591 1.596374 -0.000191 -0.028415 1.434470 0.013337 1.929930 -0.000014 39 H -4.108826 10.546847 0.604165 0.147534 0.874924 0.61569554E+01 0.56495254E+02 1.507572 1.446086 -0.666335 2.579234 0.999980 3.131937 8.418759 0.524091 1.273660 -0.711263 0.013081 -0.037591 -0.002205 0.039863 0.003923 -0.003846 -0.001188 -0.021144 -0.018917 -0.010956 -0.003642 0.014597 1.541092 1.571787 -0.391442 0.020682 1.871764 -0.004420 1.179725 -0.000007 40 H -4.699644 11.617628 1.587937 0.127784 1.076027 0.86290446E+01 0.85345831E+02 1.673374 1.668423 -0.772888 2.517495 0.999378 3.306849 8.950012 0.511924 1.209709 -0.727276 -0.010858 0.001144 0.034195 0.035896 0.007586 -0.000039 -0.003704 -0.002687 0.025118 -0.012167 0.002258 0.009909 1.656584 1.581268 -0.066186 -0.149900 1.438652 0.113188 1.949832 -0.000010 41 H 0.597672 1.446605 1.026545 0.125343 1.059797 0.84957571E+01 0.83648701E+02 1.648992 1.648860 -0.832272 2.486237 0.998907 3.313293 8.928907 0.518385 1.200043 -0.729193 -0.012862 0.014401 0.030403 0.036016 -0.008717 0.002947 0.006228 -0.016238 0.010272 -0.015140 0.002446 0.012694 1.633272 1.565671 -0.058107 -0.143383 1.479551 0.213930 1.854594 -0.000011 42 H -1.717043 -4.573486 13.081771 0.125348 0.918372 0.65663248E+01 0.60476827E+02 1.482269 1.434589 -0.627955 2.584519 0.999932 3.083715 7.975976 0.565816 1.175341 -0.734719 0.015372 0.024006 -0.018632 0.034055 -0.002055 -0.006091 -0.006977 -0.005874 -0.023804 -0.013531 0.003845 0.009686 1.503709 1.666995 0.359868 -0.138438 1.611374 -0.171348 1.232759 -0.000014 43 H 1.068345 3.145116 12.588548 0.162011 0.959001 0.75673549E+01 0.74420396E+02 1.703644 1.684043 -1.319313 2.270714 0.994930 3.663729 10.804018 0.443164 1.405379 -0.681770 0.001823 0.017940 -0.021738 0.028244 0.006446 -0.002111 0.001009 -0.017018 -0.002535 -0.010795 -0.000309 0.011104 1.708573 1.435211 0.071800 -0.039065 1.805019 -0.289046 1.885488 -0.000013 44 H 4.656444 9.312176 0.680354 0.156215 0.951778 0.74275601E+01 0.71520971E+02 1.605420 1.600049 -0.810377 2.510548 0.999291 3.267474 9.036156 0.492116 1.292563 -0.707717 0.016871 0.011582 0.022923 0.030728 0.003363 0.014750 0.001041 -0.015210 -0.003701 -0.019277 0.006437 0.012840 1.596144 1.688787 0.151707 0.246052 1.549329 0.050929 1.550316 -0.000017 45 H 3.060208 7.370758 1.801801 0.132426 0.873376 0.61737378E+01 0.57580794E+02 1.592355 1.512576 -0.976223 2.426253 0.996982 3.505461 9.997574 0.472562 1.389688 -0.685136 -0.023844 0.012599 0.021631 0.034571 -0.001577 -0.008120 -0.000265 -0.000173 0.014171 -0.008109 -0.001939 0.010048 1.647470 1.755026 -0.346683 -0.469256 1.508681 0.234349 1.678701 -0.000006 46 H 4.591674 7.090308 1.602641 0.121475 1.035511 0.83584753E+01 0.83375945E+02 1.723897 1.714943 -1.044243 2.381998 0.996250 3.640253 10.441262 0.465360 1.319483 -0.700028 0.030932 0.004058 0.016704 0.035388 0.010467 0.007231 -0.000902 0.009125 -0.007197 -0.012675 -0.001866 0.014541 1.720241 2.042167 -0.105558 0.310055 1.503764 -0.052314 1.614793 -0.000010 47 H 2.502446 0.762211 12.718203 0.137302 0.907819 0.69076634E+01 0.65000610E+02 1.527415 1.520602 -0.683561 2.571400 0.999820 3.155122 8.488972 0.518548 1.255252 -0.716411 0.039813 -0.001371 0.011274 0.041401 0.000037 0.001543 0.005920 0.018385 -0.018667 -0.012120 -0.000328 0.012448 1.521775 1.851975 -0.018823 0.176326 1.343285 0.009819 1.370065 -0.000018 48 H 1.589342 1.095274 11.484477 0.131100 1.018798 0.78470953E+01 0.76811111E+02 1.690146 1.651419 -0.920124 2.448030 0.997871 3.455518 9.719524 0.480125 1.303278 -0.704370 0.003556 0.013632 -0.029164 0.032389 -0.003444 -0.008998 -0.001721 -0.005961 0.006936 -0.011555 0.002855 0.008700 1.694116 1.388541 -0.105948 0.048543 1.625811 -0.338333 2.067996 -0.000011 49 H 7.090128 5.374780 8.184294 0.154503 1.102957 0.89029817E+01 0.89891537E+02 1.793852 1.770762 -0.985101 2.432462 0.997407 3.418914 9.749341 0.459311 1.320736 -0.702417 -0.006811 0.027995 -0.002883 0.028955 -0.003675 -0.009795 -0.004306 -0.008738 -0.028873 -0.016807 0.006239 0.010568 1.778673 1.614201 -0.287142 0.081292 2.028820 -0.140344 1.692999 -0.000022 50 H 6.718205 3.892000 8.522466 0.145362 1.065335 0.86521572E+01 0.86485405E+02 1.730012 1.726779 -0.862006 2.480503 0.998877 3.394009 9.538826 0.474141 1.292350 -0.708298 -0.019551 -0.018664 0.007958 0.028177 0.003695 -0.012257 0.001256 0.000083 -0.032031 -0.017661 0.004704 0.012957 1.712289 1.849061 0.302187 -0.062424 1.727151 -0.003327 1.560656 -0.000027 51 H 7.275318 3.184872 6.267541 0.116342 0.991407 0.80457186E+01 0.79379793E+02 1.668991 1.679455 -0.911227 2.446158 0.997222 3.553578 10.089080 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0.65178241E+02 1.591792 1.579996 -0.989238 2.419727 0.996532 3.531727 10.097045 0.468559 1.370223 -0.689426 -0.020182 -0.028550 0.008030 0.035873 0.002081 -0.006832 -0.006700 0.000886 -0.026995 -0.013548 0.002396 0.011152 1.597158 1.639978 0.358812 -0.029882 1.723877 -0.044434 1.427620 -0.000012 55 H 5.567806 -0.982660 8.356721 0.267777 0.582509 0.36986307E+01 0.30971682E+02 1.310878 1.243363 -1.125357 2.418590 0.998251 3.079462 8.892739 0.466655 1.567423 -0.651461 0.000259 0.007246 -0.024432 0.025485 -0.001700 0.003593 0.002109 0.004089 -0.032371 -0.011850 0.003390 0.008460 1.362969 1.098635 0.069473 -0.094063 1.117045 -0.111074 1.873227 -0.000003 56 H 3.480296 -3.630812 9.733469 0.275755 0.524727 0.33979878E+01 0.27893489E+02 1.232454 1.202851 -1.135182 2.428303 0.998554 2.955946 8.487338 0.467296 1.596736 -0.647611 -0.003446 -0.014169 0.030697 0.033984 0.001788 0.008702 0.003359 0.001906 -0.007922 -0.009503 -0.000597 0.010100 1.254129 1.082069 0.058979 -0.150072 1.125501 -0.163468 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-0.852486 49.279277 0.10011904E+04 0.28053822E+05 10.703515 9.910632 -0.299201 1.902513 0.995957 32.830778 92.501198 0.594174 0.367889 -1.134548 -0.039323 -0.037417 0.034977 0.064573 0.003527 -0.031716 0.004737 -0.065912 -0.047192 -0.052825 0.011593 0.041231 11.419750 13.472428 2.964307 1.302366 11.980790 1.286421 8.806031 -0.000020 170 O 8.263718 5.513588 3.111716 -0.569319 34.831329 0.54091546E+03 0.13008213E+05 8.451164 7.212111 0.597113 2.243434 0.995054 27.702445 72.559163 0.706303 0.360601 -1.139031 0.000097 0.043130 0.015386 0.045792 -0.004991 0.048881 -0.033787 -0.004462 -0.311374 -0.123497 0.047545 0.075951 9.307727 14.713329 1.040608 1.990137 5.859202 -0.254152 7.350651 -0.000032 171 O 6.772187 5.530893 1.503729 -0.668248 38.447982 0.64186358E+03 0.16114268E+05 9.010314 7.855950 0.389447 2.146425 0.996546 29.472976 78.934843 0.676632 0.360567 -1.138793 -0.001731 0.030930 0.012295 0.033329 0.037374 0.052888 0.012135 -0.107724 0.206818 -0.112485 0.019949 0.092536 9.696003 8.967157 -0.749808 2.808207 6.188069 -0.391599 13.932783 -0.000033 172 O 6.966654 2.876112 2.548987 -0.718499 46.654277 0.88648404E+03 0.24216338E+05 10.402021 9.411662 -0.232903 1.922042 0.995150 31.924021 90.274459 0.598378 0.374708 -1.123712 -0.037198 0.013839 0.057262 0.069672 -0.038066 0.009939 -0.030281 0.114104 0.098443 -0.090617 0.026109 0.064508 11.063673 13.999758 -1.003407 -2.975720 9.654215 1.044328 9.537045 -0.000021 173 O 4.979426 1.976590 2.828347 -0.585554 33.832324 0.55992917E+03 0.13601543E+05 8.259763 7.345215 0.409227 2.171066 0.996653 28.219097 74.629845 0.697821 0.361333 -1.136841 -0.000264 -0.000543 0.033875 0.033880 0.071232 0.063829 -0.045653 -0.061885 0.126199 -0.133688 0.056236 0.077453 8.738061 7.879866 2.518049 1.050322 11.438791 1.677143 6.895525 -0.000046 174 O 5.759579 -0.909752 12.429487 -0.861578 47.342364 0.86065267E+03 0.23203456E+05 10.360018 9.097148 -0.033970 1.984125 0.996957 32.343030 89.165886 0.630039 0.360590 -1.141109 -0.090240 0.023134 0.031797 0.098435 0.019980 -0.003448 0.019519 0.032233 -0.102540 -0.044622 0.001461 0.043161 11.471893 12.953871 4.325751 -3.211277 10.047419 -2.779063 11.414390 -0.000037 175 O 7.553181 0.879717 12.065919 -0.842407 53.622916 0.84804844E+03 0.22817549E+05 11.397722 9.091284 -0.243974 1.928690 0.995927 32.000369 88.614399 0.622869 0.365478 -1.135376 -0.032301 0.055308 0.024265 0.068492 -0.018725 -0.009576 -0.008380 -0.046500 0.039811 -0.039170 0.013711 0.025459 13.594594 12.981994 8.388995 1.937571 18.664214 2.213698 9.137574 -0.000032 176 O 8.052551 -1.552942 11.532596 -0.712751 26.787324 0.48821735E+03 0.11528452E+05 7.152760 6.894511 -0.163813 2.007121 0.996770 27.858482 74.065249 0.710433 0.365111 -1.127165 0.081103 0.032435 -0.001114 0.087355 -0.043788 0.006731 -0.014679 -0.086100 -0.120809 -0.042585 -0.041058 0.083643 7.250278 7.015710 0.245734 -0.072791 9.269907 -0.887388 5.465218 -0.000042 177 O -0.551656 6.768303 6.684575 -0.857526 45.030857 0.76025433E+03 0.19810241E+05 9.945581 8.399524 0.415402 2.117556 0.998750 31.843009 85.447963 0.675450 0.348002 -1.154813 0.030762 -0.028752 -0.025319 0.049133 0.019369 -0.034759 -0.027131 0.043390 0.256755 -0.073179 -0.028735 0.101914 11.330121 9.268375 1.608104 -5.326668 7.391325 -2.039294 17.330661 -0.000043 178 O -1.326303 6.171602 9.010342 -0.867864 52.576465 0.89629984E+03 0.24424715E+05 11.151632 9.317148 -0.071405 1.972923 0.996292 32.537786 90.350869 0.618851 0.363198 -1.138412 0.048316 -0.043754 -0.011325 0.066159 -0.003223 0.012143 0.007499 0.017330 -0.075099 -0.029949 0.005679 0.024270 12.714778 7.227117 0.383269 1.043076 10.879803 -4.618916 20.037412 -0.000040 179 O -2.946946 6.032969 7.028094 -0.813511 40.762018 0.69122642E+03 0.17567618E+05 9.254223 7.996912 0.624089 2.204847 0.998772 30.550010 80.655631 0.694637 0.346941 -1.157036 -0.054724 -0.047313 0.001790 0.072363 0.059817 0.006257 0.006685 0.020722 -0.067996 -0.049420 -0.023485 0.072905 10.179678 10.933646 5.766855 2.156466 11.302144 1.983182 8.303245 -0.000042 180 O 8.561197 1.387138 0.572085 -0.943859 57.242306 0.12295753E+04 0.36397790E+05 11.921127 11.024871 -0.481540 1.804485 0.998124 35.976467 105.395135 0.558166 0.370700 -1.128396 0.006726 -0.036360 0.036299 0.051816 -0.025075 0.025896 0.006765 0.034467 0.068125 -0.046893 0.003963 0.042930 12.722173 11.502927 0.806048 -3.284467 10.565170 0.041695 16.098422 -0.000013 181 O 6.855599 -3.694775 12.442853 -0.867680 48.770050 0.89263449E+03 0.24206811E+05 10.502116 9.193047 0.041355 2.013278 0.996558 32.055148 87.687882 0.636159 0.355039 -1.149301 0.048994 0.037840 -0.049183 0.079065 0.034105 0.015854 -0.011602 -0.001123 -0.063425 -0.041859 -0.002956 0.044815 11.542782 9.536318 3.221616 -0.702946 17.002956 -1.982956 8.089072 -0.000011 182 O 5.219048 -5.403857 11.425665 -0.830278 46.870674 0.85134527E+03 0.22892637E+05 10.346422 9.092666 -0.116284 1.974791 0.994955 31.654250 87.183165 0.625472 0.364173 -1.138171 -0.000401 0.024244 -0.071558 0.075554 -0.018886 -0.003462 -0.000650 -0.032490 0.070812 -0.036907 0.013042 0.023864 11.400634 12.041415 2.082093 4.840728 9.574924 1.281504 12.585561 -0.000035 183 O 10.111014 2.738240 2.495521 -0.902074 47.321507 0.93441093E+03 0.25729522E+05 10.302811 9.480251 -0.039104 1.966704 0.997650 33.362058 93.120315 0.616708 0.360689 -1.140396 0.045809 0.032808 0.002847 0.056417 0.025616 -0.010698 0.015292 -0.043161 -0.032832 -0.038061 -0.002731 0.040792 10.765879 7.558824 -0.631509 0.611617 14.077663 -3.131736 10.661151 -0.000040 184 O 11.345312 0.528537 2.487501 -0.847013 41.665586 0.70148024E+03 0.17909399E+05 9.376033 8.033979 0.538348 2.163674 0.998919 31.272735 82.984713 0.695286 0.345046 -1.157623 0.002949 -0.028412 -0.039901 0.049072 -0.026724 -0.031192 0.033785 0.015097 0.172470 -0.057355 -0.025148 0.082503 10.361894 11.693345 -3.762364 -4.628372 8.072132 3.279771 11.320206 -0.000036 185 O 8.931583 0.598209 3.232014 -0.880800 47.914103 0.92728232E+03 0.25525167E+05 10.483753 9.514760 -0.174769 1.934782 0.996616 33.029159 92.659165 0.607763 0.366113 -1.134334 -0.004533 -0.045905 0.048637 0.067033 0.000775 -0.024926 -0.018068 -0.024218 0.071851 -0.035943 -0.005614 0.041557 11.119956 14.134798 4.563401 0.433290 9.731256 0.396303 9.493813 -0.000042 186 O 5.783409 1.226622 -0.028070 -0.913854 58.456476 0.11626813E+04 0.33888846E+05 12.101977 10.693392 -0.445014 1.829244 0.997242 34.945175 101.088962 0.569782 0.368809 -1.131532 -0.022863 -0.030643 0.029742 0.048438 0.015813 -0.008451 -0.015236 0.012554 -0.185257 -0.064686 0.014601 0.050085 13.619325 9.112255 -0.210229 0.490677 20.472544 -3.323253 11.273175 -0.000025 187 O 2.396651 -4.185706 11.122246 -0.835991 41.683475 0.78933246E+03 0.20790287E+05 9.466140 8.655069 0.223952 2.073025 0.997700 31.546919 85.491117 0.653421 0.355887 -1.146792 -0.015312 -0.000395 -0.092960 0.094214 0.035280 -0.007824 0.012356 0.048814 0.206730 -0.078793 0.008422 0.070371 10.006429 6.453296 0.274065 -0.564258 8.646667 1.045150 14.919324 -0.000044 188 O 3.737069 -2.887446 12.862561 -0.852486 49.279276 0.10011903E+04 0.28053821E+05 10.703515 9.910631 -0.299201 1.902513 0.995957 32.830778 92.501194 0.594174 0.367889 -1.134548 0.039323 0.037417 -0.034977 0.064573 0.003527 -0.031716 0.004737 -0.065911 -0.047192 -0.052825 0.011593 0.041231 11.419749 13.472427 2.964307 1.302366 11.980789 1.286421 8.806031 -0.000020 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.003200 The total net atomic charge of the unit cell is -0.000003 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= 19771 The rms potential error without charges in kcal/mol is= 5.54808 The rms potential error with partial charges in kcal/mol is= 1.07070 The RRMSE value at monopole order= 0.19299 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.06615 The RRMSE value at monopole order with cloud penetration is= 0.19216 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60402 The RRMSE value at dipole order= 0.10887 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.60298 The RRMSE value at dipole order with cloud penetration= 0.10868 ****************************************************** 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.