312 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.240000 0.000000 0.000000 }, { -3.410717 14.797001 0.000000 }, { 0.000000 0.000000 22.191000 }] Eu 5.655346 6.450605 6.117615 1.337303 Eu 1.738951 4.950485 5.456323 1.341481 Eu -0.240705 0.947896 17.213115 1.337301 Eu 3.675691 2.448016 16.551823 1.341478 Eu 5.173937 8.346396 16.073385 1.337299 Eu 9.090332 9.846516 16.734677 1.341479 Eu -3.170012 13.849105 4.977885 1.337305 Eu 7.153592 12.348985 5.639177 1.341479 H 5.255575 4.264496 9.817298 0.128803 H 5.340910 3.548321 12.031960 0.125692 H 0.916842 5.906963 9.344630 0.128151 H -0.820966 6.242855 10.751539 0.109972 H -0.642840 5.655414 13.008364 0.109539 H 1.239744 4.672893 13.782830 0.115670 H 2.802756 10.371218 6.510839 0.128961 H 1.031187 11.842040 6.373255 0.118738 H 2.236163 7.528714 2.911459 0.118574 H 0.772563 7.379264 1.189438 0.107446 H -0.944800 8.929990 0.974185 0.103685 H -1.263539 10.541384 2.540870 0.119635 H 6.291150 2.885415 4.322807 0.120062 H 7.894124 1.182280 4.271767 0.122774 H 3.704455 1.968001 7.984322 0.112684 H 3.609355 0.304818 9.579855 0.105626 H 1.765031 13.372050 9.506624 0.103288 H 3.353780 13.293626 7.908872 0.121874 H 5.126029 5.079810 3.053482 0.082734 H 4.866197 5.366872 0.785561 0.118820 H 6.217486 9.098676 1.253792 0.123373 H 6.337834 8.712474 3.477330 0.095731 H 0.159066 3.134005 20.912798 0.128804 H 0.073731 3.850180 0.936460 0.125691 H 4.497800 1.491538 20.440130 0.128151 H 6.235607 1.155646 21.847040 0.109972 H 6.057482 1.743087 1.912864 0.109539 H 4.174898 2.725608 2.687330 0.115669 H -0.798832 11.824283 17.606339 0.128961 H 0.972737 10.353462 17.468755 0.118739 H -0.232239 14.666787 14.006959 0.118573 H 4.642078 0.019236 12.284938 0.107445 H 2.948724 13.265511 12.069685 0.103684 H 3.267463 11.654118 13.636370 0.119635 H -0.876509 4.513085 15.418307 0.120061 H 11.760518 6.216220 15.367268 0.122774 H 1.710187 5.430499 19.079822 0.112685 H 1.805286 7.093682 20.675355 0.105626 H 0.238893 8.823452 20.602124 0.103287 H -1.349855 8.901876 19.004372 0.121874 H 0.288613 2.318690 14.148982 0.082734 H 0.548445 2.031628 11.881061 0.118820 H 10.026438 13.096826 12.349292 0.123373 H 9.906091 13.483027 14.572830 0.095731 H 5.573708 10.532505 12.373702 0.128804 H 5.488373 11.248680 10.159040 0.125692 H 9.912441 8.890038 12.846370 0.128151 H 11.650249 8.554146 11.439460 0.109972 H 11.472123 9.141587 9.182636 0.109539 H 9.589539 10.124108 8.408170 0.115669 H 8.026527 4.425783 15.680161 0.128962 H 9.798096 2.954961 15.817745 0.118739 H 8.593120 7.268287 19.279541 0.118574 H 10.056720 7.417737 21.001562 0.107446 H 11.774083 5.867011 21.216815 0.103685 H 12.092822 4.255617 19.650130 0.119635 H 4.538133 11.911586 17.868193 0.120062 H 2.935159 13.614721 17.919232 0.122774 H 7.124828 12.829000 14.206678 0.112685 H 7.219928 14.492183 12.611145 0.105626 H 9.064252 1.424951 12.684376 0.103287 H 7.475503 1.503375 14.282128 0.121875 H 5.703254 9.717191 19.137518 0.082734 H 5.963086 9.430129 21.405439 0.118820 H 4.611797 5.698325 20.937209 0.123373 H 4.491449 6.084527 18.713670 0.095731 H 10.670217 11.662996 1.278202 0.128803 H 10.755552 10.946821 21.254540 0.125692 H 6.331483 13.305463 1.750870 0.128150 H 4.593676 13.641355 0.343960 0.109971 H 4.771801 13.053914 20.278136 0.109539 H 6.654385 12.071393 19.503670 0.115670 H 11.628115 2.972718 4.584661 0.128961 H 9.856546 4.443539 4.722245 0.118738 H 11.061522 0.130214 8.184041 0.118573 H 9.597922 -0.019236 9.906062 0.107445 H 7.880559 1.531490 10.121315 0.103684 H 7.561820 3.142883 8.554631 0.119634 H 11.705792 10.283916 6.772693 0.120061 H -0.931235 8.580781 6.823732 0.122774 H 9.119096 9.366502 3.111178 0.112684 H 9.023997 7.703319 1.515645 0.105626 H 10.590390 5.973549 1.588876 0.103287 H 12.179138 5.895125 3.186628 0.121874 H 10.540670 12.478311 8.042018 0.082734 H 10.280838 12.765373 10.309939 0.118821 H 0.802845 1.700175 9.841708 0.123373 H 0.923192 1.313974 7.618170 0.095731 C 3.366213 5.245537 8.388198 0.614402 C 3.352824 4.871173 9.848366 -0.036236 C 4.504198 4.348839 10.358759 -0.091892 C 4.561250 3.934523 11.705752 -0.106745 C 3.498393 4.091371 12.531258 -0.010740 C 2.297153 4.681771 12.045275 0.040951 C 2.211826 5.045777 10.678309 0.043360 C 0.995783 5.650975 10.234489 -0.110133 C -0.035951 5.858133 11.068871 -0.081374 C 0.067548 5.495606 12.429179 -0.075677 C 1.189905 4.920003 12.888533 -0.120634 C 3.579559 3.597151 13.944824 0.551378 C 3.341838 8.193099 5.272582 0.584403 C 2.273279 9.196336 4.977441 -0.011051 C 2.162928 10.255801 5.845109 -0.087502 C 1.105488 11.161378 5.743031 -0.088008 C 0.179052 11.078515 4.746655 -0.024540 C 0.322471 10.085636 3.736964 0.047274 C 1.382443 9.113473 3.883425 0.034194 C 1.529171 8.130952 2.860420 -0.086666 C 0.673253 8.051048 1.824100 -0.068355 C -0.368284 8.980300 1.704269 -0.082200 C -0.550731 9.950983 2.631853 -0.104220 C -0.966803 12.077312 4.804352 0.562699 C 4.212623 3.253861 5.734154 0.584935 C 5.288285 2.213631 5.878396 -0.031184 C 6.258310 2.206233 4.957469 -0.112054 C 7.237660 1.182280 4.930840 -0.091644 C 7.215955 0.195320 5.878396 -0.046155 C 6.235100 0.187922 6.888086 0.054143 C 5.250455 1.216313 6.908058 0.053061 C 4.307503 1.260704 7.946597 -0.117049 C 4.255612 0.281143 8.911906 -0.078274 C 1.792798 14.042354 8.860866 -0.087439 C 2.739962 13.992044 7.904434 -0.112577 C 4.955945 14.015719 5.789632 0.557699 C 5.310342 5.917321 2.693987 0.127636 C 5.168813 6.074169 1.309269 -0.201742 C 5.484426 7.293442 0.718988 0.100376 C 5.953548 8.273003 1.588876 -0.192171 C 6.028678 8.027373 2.931431 0.080724 C 2.048429 2.152964 19.483698 0.614404 C 2.061818 2.527328 20.943866 -0.036238 C 0.910443 3.049662 21.454259 -0.091893 C 0.853391 3.463978 0.610253 -0.106744 C 1.916249 3.307130 1.435758 -0.010742 C 3.117488 2.716729 0.949775 0.040952 C 3.202816 2.352723 21.773809 0.043361 C 4.418858 1.747526 21.329989 -0.110134 C 5.450592 1.540368 -0.026629 -0.081374 C 5.347094 1.902894 1.333679 -0.075676 C 4.224737 2.478498 1.793033 -0.120635 C 1.835083 3.801350 2.849324 0.551377 C -1.337913 14.002402 16.368082 0.584404 C -0.269355 12.999165 16.072941 -0.011052 C -0.159004 11.939700 16.940609 -0.087502 C 0.898436 11.034124 16.838531 -0.088008 C 1.824872 11.116987 15.842155 -0.024541 C 1.681453 12.109866 14.832464 0.047275 C 0.621481 13.082029 14.978925 0.034194 C 0.474753 14.064549 13.955920 -0.086667 C 1.330672 14.144453 12.919600 -0.068356 C 2.372209 13.215202 12.799769 -0.082200 C 2.554656 12.244518 13.727353 -0.104221 C 2.970728 10.118189 15.899851 0.562700 C 1.202018 4.144640 16.829654 0.584935 C 0.126357 5.184869 16.973896 -0.031185 C -0.843669 5.192268 16.052969 -0.112053 C 12.416982 6.216220 16.026340 -0.091643 C 12.438687 7.203180 16.973896 -0.046160 C -0.820458 7.210579 17.983586 0.054146 C 0.164186 6.182187 18.003558 0.053062 C 1.107139 6.137796 19.042097 -0.117050 C 1.159029 7.117357 20.007406 -0.078275 C 0.211127 8.153148 19.956366 -0.087438 C -0.736038 8.203457 18.999934 -0.112579 C 11.287980 8.179782 16.885132 0.557704 C 0.104299 1.481180 13.789487 0.127636 C 0.245829 1.324332 12.404769 -0.201742 C 14.170216 0.105059 11.814488 0.100376 C 10.290376 13.922498 12.684376 -0.192171 C 10.215246 14.168128 14.026931 0.080724 C 7.463070 9.551464 13.802802 0.614403 C 7.476459 9.925828 12.342634 -0.036236 C 6.325085 10.448162 11.832241 -0.091892 C 6.268033 10.862478 10.485247 -0.106745 C 7.330890 10.705630 9.659742 -0.010741 C 8.532130 10.115230 10.145725 0.040951 C 8.617457 9.751224 11.512691 0.043361 C 9.833500 9.146026 11.956511 -0.110133 C 10.865234 8.938868 11.122129 -0.081374 C 10.761735 9.301395 9.761821 -0.075677 C 9.639378 9.876998 9.302467 -0.120634 C 7.249724 11.199850 8.246176 0.551379 C 7.487445 6.603902 16.918418 0.584406 C 8.556004 5.600665 17.213559 -0.011054 C 8.666355 4.541200 16.345891 -0.087502 C 9.723795 3.635623 16.447969 -0.088008 C 10.650231 3.718486 17.444345 -0.024544 C 10.506812 4.711365 18.454036 0.047276 C 9.446840 5.683528 18.307575 0.034195 C 9.300112 6.666049 19.330580 -0.086668 C 10.156030 6.745953 20.366900 -0.068356 C 11.197567 5.816701 20.486731 -0.082200 C 11.380014 4.846018 19.559147 -0.104222 C 11.796086 2.719689 17.386648 0.562701 C 6.616660 11.543140 16.456846 0.584938 C 5.540998 12.583370 16.312604 -0.031187 C 4.570973 12.590768 17.233531 -0.112054 C 3.591623 13.614721 17.260160 -0.091644 C 3.613328 14.601681 16.312604 -0.046160 C 4.594183 14.609079 15.302914 0.054146 C 5.578828 13.580688 15.282942 0.053063 C 6.521780 13.536297 14.244403 -0.117051 C 6.573671 14.515858 13.279094 -0.078276 C 9.036485 0.754647 13.330134 -0.087438 C 8.089321 0.804957 14.286566 -0.112580 C 5.873338 0.781282 16.401368 0.557704 C 5.518941 8.879680 19.497013 0.127636 C 5.660470 8.722832 20.881731 -0.201742 C 5.344857 7.503559 21.472012 0.100378 C 4.875735 6.523998 20.602124 -0.192171 C 4.800605 6.769628 19.259569 0.080724 C 8.780854 12.644037 2.707302 0.614403 C 8.767465 12.269673 1.247134 -0.036236 C 9.918840 11.747339 0.736741 -0.091892 C 9.975892 11.333023 21.580747 -0.106745 C 8.913034 11.489871 20.755242 -0.010740 C 7.711795 12.080272 21.241225 0.040951 C 7.626467 12.444278 0.417191 0.043360 C 6.410425 13.049475 0.861011 -0.110134 C 5.378691 13.256633 0.026629 -0.081374 C 5.482189 12.894107 20.857321 -0.075676 C 6.604546 12.318503 20.397967 -0.120634 C 8.994200 10.995651 19.341676 0.551377 C 12.167196 0.794599 5.822918 0.584402 C 11.098638 1.797836 6.118059 -0.011051 C 10.988287 2.857301 5.250391 -0.087501 C 9.930847 3.762877 5.352469 -0.088008 C 9.004411 3.680014 6.348845 -0.024541 C 9.147830 2.687135 7.358536 0.047274 C 10.207802 1.714972 7.212075 0.034194 C 10.354530 0.732452 8.235080 -0.086666 C 9.498611 0.652548 9.271400 -0.068355 C 8.457074 1.581799 9.391231 -0.082200 C 8.274627 2.552483 8.463647 -0.104220 C 7.858555 4.678812 6.291148 0.562700 C 9.627265 10.652361 5.361346 0.584935 C 10.702926 9.612132 5.217104 -0.031183 C 11.672952 9.604733 6.138031 -0.112053 C -1.587699 8.580781 6.164660 -0.091643 C -1.609404 7.593821 5.217104 -0.046154 C 11.649741 7.586422 4.207414 0.054142 C 10.665097 8.614814 4.187442 0.053061 C 9.722144 8.659205 3.148903 -0.117048 C 9.670254 7.679644 2.183594 -0.078274 C 10.618156 6.643853 2.234634 -0.087440 C 11.565321 6.593544 3.191066 -0.112575 C -0.458697 6.617219 5.305868 0.557698 C 10.724984 13.315821 8.401513 0.127636 C 10.583454 13.472669 9.786231 -0.201742 C -3.340933 14.691942 10.376512 0.100378 C 0.538907 0.874503 9.506624 -0.192171 C 0.614037 0.628873 8.164069 0.080724 N 5.683699 6.861369 3.517274 -0.261685 N 13.970943 0.537131 14.612773 -0.261684 N 5.145584 7.935632 18.673727 -0.261684 N -3.141660 14.259870 7.578227 -0.261685 O 4.425611 5.733838 7.939496 -0.576197 O 2.341188 5.059095 7.714035 -0.561989 O 4.299696 4.191990 14.773658 -0.495007 O 2.915271 2.574678 14.253279 -0.526097 O 3.096044 6.942753 5.257492 -0.594666 O 4.476273 8.602976 5.616764 -0.548620 O -1.266242 12.567093 5.931210 -0.575849 O -1.591725 12.416164 3.783566 -0.569781 O 4.517629 4.445019 5.425256 -0.592338 O 3.020401 2.903172 5.845109 -0.553946 O 5.227064 13.259593 6.748283 -0.562633 O 5.637521 13.999443 4.734672 -0.562771 O 0.989030 1.664663 19.034996 -0.576199 O 3.073454 2.339406 18.809535 -0.561990 O 1.114946 3.206510 3.678158 -0.495007 O 2.499370 4.823822 3.157779 -0.526097 O 2.318598 0.455748 16.352992 -0.594666 O -2.472349 13.592525 16.712264 -0.548621 O 3.270166 9.628409 17.026710 -0.575848 O 3.595649 9.779338 14.879065 -0.569780 O 0.897013 2.953481 16.520756 -0.592337 O 2.394240 4.495329 16.940609 -0.553945 O 11.016860 8.935909 17.843783 -0.562637 O 10.606404 8.196059 15.830172 -0.562774 O 6.403672 9.063163 14.251504 -0.576197 O 8.488095 9.737906 14.476965 -0.561990 O 6.529587 10.605011 7.417342 -0.495008 O 7.914012 12.222323 7.937721 -0.526097 O 7.733239 7.854248 16.933508 -0.594667 O 6.353010 6.194025 16.574236 -0.548621 O 12.095525 2.229908 16.259790 -0.575850 O 12.421008 2.380837 18.407435 -0.569781 O 6.311654 10.351982 16.765744 -0.592339 O 7.808882 11.893829 16.345891 -0.553948 O 5.602219 1.537408 15.442717 -0.562636 O 5.191762 0.797558 17.456328 -0.562774 O 9.840253 13.132338 3.156004 -0.576198 O 7.755829 12.457595 3.381465 -0.561987 O 9.714337 11.590491 18.512842 -0.495004 O 8.329913 9.973179 19.033221 -0.526097 O 8.510685 14.341253 5.838008 -0.594666 O 13.301632 1.204476 5.478736 -0.548620 O 7.559117 5.168592 5.164290 -0.575849 O 7.233634 5.017663 7.311934 -0.569781 O 9.932270 11.843520 5.670244 -0.592339 O 8.435043 10.301672 5.250391 -0.553946 O -0.187577 5.861092 4.347217 -0.562636 O 0.222879 6.600942 6.360828 -0.562773 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 5.655346 6.450605 6.117615 1.337303 204.625298 0.56757204E+04 0.22897142E+06 24.234379 21.538620 0.675436 1.894270 0.999042 93.962544 253.321185 0.495336 0.306511 -1.272717 0.015789 -0.000861 0.082475 0.083977 0.178717 0.055893 0.146532 -0.056028 -0.257315 -0.190967 -0.092895 0.283862 27.318772 29.744655 -5.442841 0.940329 28.955493 -5.921388 23.256168 0.010148 2 Eu 1.738951 4.950485 5.456323 1.341481 216.220087 0.59101543E+04 0.24077802E+06 25.129447 21.921992 0.472303 1.841417 0.999085 93.920691 254.191064 0.493055 0.304925 -1.274770 -0.014158 0.002171 0.026021 0.029702 0.137282 -0.101272 -0.085389 0.019437 -0.130586 -0.119210 -0.105474 0.224684 29.124903 31.311809 -10.071180 4.599682 29.067591 -0.849480 26.995310 0.019298 3 Eu -0.240705 0.947896 17.213115 1.337301 204.625727 0.56757344E+04 0.22897214E+06 24.234415 21.538649 0.675437 1.894270 0.999042 93.962624 253.321515 0.495335 0.306511 -1.272717 -0.015792 0.000861 0.082481 0.083983 0.178718 -0.055893 -0.146533 -0.056029 -0.257311 -0.190968 -0.092895 0.283863 27.318820 29.744727 -5.442866 -0.940342 28.955550 5.921399 23.256182 0.010093 4 Eu 3.675691 2.448016 16.551823 1.341478 216.221194 0.59101896E+04 0.24077984E+06 25.129534 21.922061 0.472313 1.841419 0.999085 93.920919 254.191943 0.493054 0.304925 -1.274770 0.014152 -0.002166 0.026028 0.029706 0.137285 0.101274 0.085392 0.019439 -0.130586 -0.119212 -0.105476 0.224688 29.125017 31.311951 -10.071242 -4.599700 29.067709 0.849493 26.995392 0.019249 5 Eu 5.173937 8.346396 16.073385 1.337299 204.626032 0.56757459E+04 0.22897272E+06 24.234442 21.538674 0.675437 1.894270 0.999042 93.962685 253.321773 0.495335 0.306511 -1.272716 -0.015794 0.000855 -0.082477 0.083980 0.178720 0.055893 0.146533 -0.056028 -0.257311 -0.190968 -0.092896 0.283864 27.318849 29.744751 -5.442868 0.940344 28.955587 -5.921405 23.256209 0.010100 6 Eu 9.090332 9.846516 16.734677 1.341479 216.220785 0.59101756E+04 0.24077912E+06 25.129501 21.922034 0.472309 1.841418 0.999085 93.920830 254.191600 0.493055 0.304925 -1.274770 0.014158 -0.002168 -0.026022 0.029704 0.137285 -0.101274 -0.085390 0.019439 -0.130583 -0.119213 -0.105474 0.224687 29.124978 31.311908 -10.071231 4.599698 29.067674 -0.849494 26.995351 0.019247 7 Eu -3.170012 13.849105 4.977885 1.337305 204.625035 0.56757107E+04 0.22897093E+06 24.234357 21.538600 0.675433 1.894270 0.999042 93.962487 253.320964 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0.75007530E+02 1.772452 1.662568 -1.049113 2.388345 0.996730 3.585959 10.317743 0.461924 1.353663 -0.692972 0.005383 0.030047 -0.025392 0.039706 -0.004100 -0.007341 -0.012505 0.002525 0.012177 -0.016497 0.002173 0.014324 1.843027 1.514123 -0.079053 0.085519 2.031227 -0.518725 1.983731 0.000029 22 H 7.894124 1.182280 4.271767 0.122774 1.120800 0.84541265E+01 0.83688988E+02 1.750635 1.678503 -1.021113 2.402727 0.997951 3.401862 9.393341 0.495108 1.249703 -0.717074 0.028302 0.002466 -0.029996 0.041314 0.000515 -0.011028 -0.010155 0.002910 0.026184 -0.013890 -0.004868 0.018758 1.766593 1.929647 -0.114357 -0.371940 1.523767 -0.012534 1.846365 0.000154 23 H 3.704455 1.968001 7.984322 0.112684 0.974598 0.71287750E+01 0.68955147E+02 1.701291 1.620974 -1.175620 2.320497 0.995213 3.729696 10.849401 0.458127 1.382192 -0.685738 -0.027151 0.027984 0.002194 0.039052 -0.008601 -0.012307 -0.002202 -0.002249 -0.020127 -0.017515 0.002822 0.014693 1.731278 1.785542 -0.405583 -0.088768 1.920451 -0.041302 1.487842 0.000449 24 H 3.609355 0.304818 9.579855 0.105626 1.066325 0.74913782E+01 0.72272868E+02 1.715032 1.592497 -0.856704 2.464510 0.999138 3.461685 9.574968 0.500110 1.269483 -0.711080 -0.027451 -0.001716 0.025049 0.037202 -0.008035 -0.013392 -0.007084 -0.008432 0.004670 -0.020322 0.008172 0.012149 1.781864 1.981367 -0.010074 -0.551388 1.361667 -0.032109 2.002557 0.000096 25 H 1.765031 13.372050 9.506624 0.103288 1.122816 0.79757439E+01 0.76838605E+02 1.670103 1.564095 -0.759654 2.508279 0.999716 3.242202 8.475987 0.552728 1.150234 -0.741372 -0.001430 -0.027865 0.023377 0.036401 -0.010258 -0.009427 -0.008924 -0.004238 -0.008292 -0.019266 0.007273 0.011993 1.708833 1.368309 0.034000 -0.065238 1.750254 -0.468127 2.007934 -0.000189 26 H 3.353780 13.293626 7.908872 0.121874 1.009631 0.72710826E+01 0.69625473E+02 1.652693 1.569390 -0.927626 2.436833 0.999051 3.396034 9.358087 0.503550 1.270264 -0.710977 0.023786 -0.030961 0.003379 0.039189 -0.007615 -0.000114 -0.010677 -0.019171 -0.001864 -0.013407 -0.004669 0.018077 1.679587 1.831432 -0.373449 -0.092523 1.796054 0.027746 1.411276 0.000669 27 H 5.126029 5.079810 3.053482 0.082734 1.134993 0.78803082E+01 0.78151627E+02 1.881667 1.698091 -1.253025 2.270932 0.994140 3.937875 11.595468 0.450092 1.372176 -0.687048 -0.009777 -0.036981 0.018733 0.042592 0.002335 0.001998 -0.003200 -0.023538 -0.002812 -0.012023 -0.001090 0.013113 2.013024 1.543585 0.286934 -0.074586 2.604602 -0.586758 1.890886 0.000272 28 H 4.866197 5.366872 0.785561 0.118820 1.034392 0.76894839E+01 0.75490938E+02 1.741760 1.662623 -1.247638 2.291307 0.994083 3.707858 10.722135 0.462793 1.348099 -0.692858 -0.012109 -0.024193 -0.019533 0.033369 0.005084 0.003187 0.003759 -0.014162 0.020256 -0.012291 0.001546 0.010746 1.757168 1.459025 0.278167 0.161558 1.950794 0.222601 1.861686 0.000075 29 H 6.217486 9.098676 1.253792 0.123373 0.979842 0.69843630E+01 0.66452353E+02 1.646521 1.559025 -0.868421 2.472719 0.999193 3.382626 9.402549 0.493301 1.305001 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1.492669 -0.744231 2.536756 0.999797 3.083064 8.064219 0.548150 1.192779 -0.731410 -0.033218 0.014429 0.014525 0.039021 -0.008657 0.000721 0.009388 0.021140 0.009251 -0.018979 0.005978 0.013000 1.604354 1.874512 -0.300589 -0.235868 1.421427 0.148200 1.517124 -0.000358 33 H 4.497800 1.491538 20.440130 0.128151 1.042299 0.72830172E+01 0.69710216E+02 1.679730 1.562745 -1.073615 2.379682 0.997225 3.403344 9.350746 0.508891 1.257466 -0.713373 0.007457 -0.013267 -0.037705 0.040660 -0.003851 -0.004490 0.010701 0.012406 0.012735 -0.014522 0.000679 0.013843 1.732087 1.450063 -0.097479 -0.001626 1.401279 0.262242 2.344920 0.000761 34 H 6.235607 1.155646 21.847040 0.109972 1.086641 0.74516426E+01 0.70492142E+02 1.626561 1.505401 -0.736710 2.525821 0.999844 3.152900 8.134623 0.567719 1.140470 -0.743878 0.030582 -0.013864 -0.015934 0.037167 -0.009967 -0.000051 0.007960 0.020693 0.030800 -0.021237 0.007371 0.013866 1.676839 2.058732 -0.447443 -0.251521 1.519776 0.155750 1.452011 -0.000174 35 H 6.057482 1.743087 1.912864 0.109539 1.055524 0.72759469E+01 0.68937197E+02 1.638549 1.520717 -0.769855 2.511066 0.999672 3.241531 8.577950 0.542380 1.191896 -0.730209 0.029827 -0.007268 0.023901 0.038906 -0.008908 0.006601 0.004562 0.024233 0.011703 -0.018846 0.003457 0.015389 1.689365 1.863372 -0.207187 0.494383 1.350898 -0.112411 1.853827 0.000054 36 H 4.174898 2.725608 2.687330 0.115669 0.993965 0.70543706E+01 0.68085122E+02 1.732375 1.618293 -1.196159 2.319465 0.994518 3.676548 10.697590 0.455853 1.392154 -0.684222 0.000029 0.009848 0.036779 0.038075 -0.001917 0.000708 0.004769 0.010897 0.033440 -0.012339 0.000202 0.012137 1.791849 1.491613 -0.074340 0.032700 1.490082 0.225960 2.393850 0.000325 37 H -0.798832 11.824283 17.606339 0.128961 1.074980 0.76753639E+01 0.73816323E+02 1.676820 1.578091 -0.861212 2.483764 0.999451 3.211615 8.606874 0.523427 1.216737 -0.725305 -0.028740 -0.008304 0.028457 0.041288 -0.001491 -0.011331 -0.007009 -0.003565 0.012139 -0.014033 0.000125 0.013909 1.718107 1.888826 0.074829 -0.481614 1.515397 -0.187563 1.750100 -0.000364 38 H 0.972737 10.353462 17.468755 0.118739 1.072340 0.76565188E+01 0.74240492E+02 1.712763 1.602125 -1.167432 2.327887 0.996403 3.501116 9.696033 0.502463 1.257166 -0.713097 0.002746 -0.027040 0.025464 0.037244 -0.003546 -0.006504 -0.004309 -0.006690 0.010064 -0.010768 0.002912 0.007856 1.769020 1.499480 -0.023351 -0.047424 2.060361 -0.576893 1.747218 -0.000171 39 H -0.232239 14.666787 14.006959 0.118573 0.960368 0.69138927E+01 0.66578180E+02 1.707811 1.613879 -1.244070 2.297256 0.994379 3.725963 10.927208 0.450242 1.412703 -0.679840 -0.029096 0.028793 -0.000204 0.040935 -0.009066 -0.003174 -0.007800 0.010322 -0.011927 -0.014862 0.002337 0.012525 1.753319 2.006368 -0.498125 -0.063332 1.783084 -0.003368 1.470506 0.000505 40 H 4.642078 0.019236 12.284938 0.107445 0.995511 0.69664694E+01 0.65917980E+02 1.633318 1.532731 -0.745385 2.523157 0.999808 3.344597 9.125029 0.511875 1.264593 -0.712644 -0.004193 0.029898 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3.083065 8.064222 0.548150 1.192779 -0.731410 -0.033218 0.014429 -0.014525 0.039021 -0.008657 -0.000721 -0.009388 0.021140 0.009251 -0.018979 0.005978 0.013000 1.604355 1.874513 -0.300589 0.235868 1.421427 -0.148200 1.517124 -0.000357 55 H 9.912441 8.890038 12.846370 0.128151 1.042297 0.72830018E+01 0.69710041E+02 1.679729 1.562744 -1.073613 2.379683 0.997225 3.403341 9.350740 0.508891 1.257468 -0.713373 0.007457 -0.013267 0.037705 0.040660 -0.003851 0.004490 -0.010701 0.012406 0.012735 -0.014522 0.000679 0.013843 1.732086 1.450062 -0.097479 0.001625 1.401279 -0.262242 2.344919 0.000764 56 H 11.650249 8.554146 11.439460 0.109972 1.086641 0.74516419E+01 0.70492136E+02 1.626561 1.505401 -0.736710 2.525821 0.999844 3.152900 8.134624 0.567719 1.140470 -0.743878 0.030582 -0.013864 0.015934 0.037167 -0.009967 0.000051 -0.007960 0.020693 0.030800 -0.021237 0.007371 0.013866 1.676840 2.058732 -0.447443 0.251521 1.519776 -0.155750 1.452011 -0.000171 57 H 11.472123 9.141587 9.182636 0.109539 1.055524 0.72759468E+01 0.68937202E+02 1.638550 1.520717 -0.769856 2.511066 0.999672 3.241531 8.577953 0.542380 1.191897 -0.730208 0.029826 -0.007268 -0.023901 0.038906 -0.008908 -0.006601 -0.004562 0.024233 0.011703 -0.018846 0.003457 0.015389 1.689366 1.863372 -0.207187 -0.494383 1.350898 0.112411 1.853827 0.000056 58 H 9.589539 10.124108 8.408170 0.115669 0.993965 0.70543686E+01 0.68085097E+02 1.732375 1.618292 -1.196159 2.319465 0.994518 3.676547 10.697586 0.455853 1.392153 -0.684222 0.000029 0.009848 -0.036779 0.038075 -0.001917 -0.000708 -0.004768 0.010897 0.033440 -0.012339 0.000202 0.012137 1.791849 1.491613 -0.074340 -0.032700 1.490082 -0.225960 2.393850 0.000326 59 H 8.026527 4.425783 15.680161 0.128962 1.074980 0.76753615E+01 0.73816299E+02 1.676820 1.578091 -0.861213 2.483763 0.999451 3.211615 8.606876 0.523427 1.216737 -0.725305 -0.028740 -0.008304 -0.028457 0.041288 -0.001491 0.011331 0.007009 -0.003565 0.012139 -0.014033 0.000125 0.013909 1.718107 1.888825 0.074829 0.481614 1.515397 0.187563 1.750100 -0.000360 60 H 9.798096 2.954961 15.817745 0.118739 1.072340 0.76565156E+01 0.74240462E+02 1.712763 1.602125 -1.167434 2.327886 0.996403 3.501116 9.696037 0.502462 1.257167 -0.713097 0.002746 -0.027040 -0.025464 0.037244 -0.003546 0.006504 0.004309 -0.006690 0.010063 -0.010768 0.002912 0.007856 1.769020 1.499480 -0.023351 0.047425 2.060361 0.576893 1.747219 -0.000170 61 H 8.593120 7.268287 19.279541 0.118574 0.960369 0.69138979E+01 0.66578248E+02 1.707812 1.613880 -1.244073 2.297255 0.994379 3.725965 10.927218 0.450242 1.412703 -0.679840 -0.029096 0.028793 0.000204 0.040935 -0.009066 0.003174 0.007800 0.010322 -0.011927 -0.014862 0.002337 0.012525 1.753320 2.006369 -0.498126 0.063332 1.783085 0.003368 1.470507 0.000505 62 H 10.056720 7.417737 21.001562 0.107446 0.995509 0.69664561E+01 0.65917831E+02 1.633317 1.532731 -0.745386 2.523156 0.999808 3.344594 9.125023 0.511875 1.264594 -0.712644 -0.004193 0.029899 0.020566 0.036530 -0.009307 0.006119 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0.74913940E+01 0.72273073E+02 1.715035 1.592500 -0.856708 2.464508 0.999138 3.461690 9.574991 0.500109 1.269484 -0.711080 0.027451 0.001717 -0.025049 0.037202 -0.008035 -0.013392 -0.007084 -0.008432 0.004669 -0.020322 0.008172 0.012149 1.781867 1.981371 -0.010074 -0.551389 1.361670 -0.032109 2.002561 0.000093 69 H 9.064252 1.424951 12.684376 0.103287 1.122818 0.79757658E+01 0.76838880E+02 1.670106 1.564098 -0.759656 2.508278 0.999716 3.242206 8.476005 0.552727 1.150235 -0.741372 0.001430 0.027865 -0.023377 0.036401 -0.010258 -0.009427 -0.008924 -0.004238 -0.008292 -0.019266 0.007273 0.011993 1.708836 1.368312 0.034000 -0.065238 1.750258 -0.468128 2.007939 -0.000194 70 H 7.475503 1.503375 14.282128 0.121875 1.009636 0.72711275E+01 0.69626006E+02 1.652697 1.569394 -0.927638 2.436827 0.999051 3.396044 9.358119 0.503550 1.270262 -0.710977 -0.023786 0.030961 -0.003379 0.039189 -0.007615 -0.000114 -0.010677 -0.019171 -0.001863 -0.013408 -0.004669 0.018077 1.679592 1.831437 -0.373450 -0.092523 1.796059 0.027746 1.411280 0.000663 71 H 5.703254 9.717191 19.137518 0.082734 1.134992 0.78803001E+01 0.78151527E+02 1.881667 1.698090 -1.253025 2.270932 0.994140 3.937873 11.595461 0.450092 1.372176 -0.687048 0.009776 0.036981 -0.018733 0.042592 0.002335 0.001998 -0.003200 -0.023538 -0.002812 -0.012023 -0.001090 0.013113 2.013024 1.543584 0.286934 -0.074586 2.604601 -0.586758 1.890885 0.000266 72 H 5.963086 9.430129 21.405439 0.118820 1.034392 0.76894833E+01 0.75490929E+02 1.741760 1.662623 -1.247637 2.291307 0.994083 3.707858 10.722134 0.462793 1.348099 -0.692858 0.012109 0.024193 0.019533 0.033369 0.005084 0.003187 0.003759 -0.014162 0.020256 -0.012291 0.001546 0.010746 1.757168 1.459025 0.278167 0.161558 1.950793 0.222601 1.861686 0.000074 73 H 4.611797 5.698325 20.937209 0.123373 0.979842 0.69843606E+01 0.66452326E+02 1.646521 1.559025 -0.868421 2.472720 0.999193 3.382625 9.402547 0.493301 1.305001 -0.703629 -0.010161 -0.030493 0.011381 0.034097 0.008622 0.002620 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10.540670 12.478311 8.042018 0.082734 1.134992 0.78803000E+01 0.78151523E+02 1.881666 1.698089 -1.253025 2.270932 0.994140 3.937874 11.595462 0.450093 1.372175 -0.687048 -0.009777 -0.036981 -0.018733 0.042592 0.002335 -0.001998 0.003200 -0.023538 -0.002812 -0.012023 -0.001090 0.013113 2.013023 1.543584 0.286934 0.074586 2.604599 0.586757 1.890885 0.000272 94 H 10.280838 12.765373 10.309939 0.118821 1.034392 0.76894843E+01 0.75490943E+02 1.741760 1.662623 -1.247638 2.291306 0.994083 3.707859 10.722138 0.462793 1.348098 -0.692858 -0.012109 -0.024193 0.019533 0.033369 0.005084 -0.003187 -0.003759 -0.014162 0.020256 -0.012291 0.001546 0.010746 1.757168 1.459025 0.278167 -0.161558 1.950793 -0.222601 1.861687 0.000075 95 H 0.802845 1.700175 9.841708 0.123373 0.979842 0.69843562E+01 0.66452280E+02 1.646521 1.559025 -0.868422 2.472719 0.999193 3.382626 9.402552 0.493300 1.305002 -0.703629 0.010161 0.030493 0.011381 0.034097 0.008622 -0.002620 0.000589 -0.015990 0.013083 -0.014311 0.004681 0.009630 1.679010 1.409441 0.268035 0.058152 1.959479 0.324330 1.668111 0.000012 96 H 0.923192 1.313974 7.618170 0.095731 1.071593 0.75317714E+01 0.72981654E+02 1.744256 1.613943 -0.914751 2.442965 0.998466 3.506271 9.816479 0.487393 1.296911 -0.705145 0.015931 0.034740 -0.025966 0.046205 0.009786 -0.004158 -0.001200 -0.026460 0.018915 -0.020095 0.005989 0.014107 1.810161 1.645090 0.344632 -0.223087 1.944103 -0.440264 1.841291 0.000076 97 C 3.366213 5.245537 8.388198 0.614402 22.549354 0.24093388E+03 0.49503239E+04 7.421690 5.556496 -0.105917 2.034937 0.999057 21.936693 61.477963 0.620347 0.480546 -1.013685 0.005374 0.022855 -0.060253 0.064666 -0.072738 -0.015178 0.032631 -0.100496 -0.154603 -0.063298 -0.058338 0.121636 8.706052 8.320108 1.125357 -0.313003 4.987305 -1.923842 12.810743 -0.004915 98 C 3.352824 4.871173 9.848366 -0.036236 39.088331 0.44775214E+03 0.10513279E+05 9.912527 7.005983 0.033009 2.011339 0.999317 27.354327 76.403407 0.634562 0.411085 -1.076897 0.000053 0.000375 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13.999193 -0.007126 104 C 0.995783 5.650975 10.234489 -0.110133 32.530328 0.42260341E+03 0.98855357E+04 8.895101 6.935298 0.008507 1.982091 0.999584 29.052645 83.872857 0.613494 0.426804 -1.055497 0.009699 -0.005985 0.016780 0.020285 0.015140 0.020087 -0.012121 -0.026534 0.022964 -0.036339 0.015128 0.021210 9.697684 11.725446 -2.835555 -1.647548 6.067757 -0.841662 11.299849 0.038594 105 C -0.035951 5.858133 11.068871 -0.081374 29.779678 0.38121454E+03 0.86482961E+04 8.229330 6.456026 0.250341 2.062427 0.999783 27.885850 78.029211 0.658495 0.410008 -1.071350 0.014882 -0.010868 0.016825 0.024953 -0.014019 0.012610 -0.012173 0.028369 0.037786 -0.027485 -0.002299 0.029784 8.929674 10.011891 -2.473933 -0.974245 5.762772 -1.052292 11.014360 0.008966 106 C 0.067548 5.495606 12.429179 -0.075677 29.646183 0.38960696E+03 0.89067010E+04 8.279675 6.583183 0.263879 2.069193 0.999809 28.048247 79.358781 0.642302 0.417135 -1.064378 0.015508 0.003631 -0.025943 0.030442 -0.003161 -0.016038 0.000770 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0.038376 8.682767 9.008678 -2.839697 0.872162 9.048906 -2.155385 7.990716 0.060955 300 O 5.191762 0.797558 17.456328 -0.562774 31.196112 0.48562313E+03 0.11349800E+05 7.750988 6.723955 0.574074 2.231401 0.998629 27.207565 69.888242 0.750647 0.349125 -1.150109 0.010060 -0.019710 -0.012315 0.025325 0.031857 -0.042043 0.028228 0.021951 0.038945 -0.068808 0.017814 0.050994 8.544291 9.783680 -2.413742 -3.424964 6.598703 1.363909 9.250489 0.069930 301 O 9.840253 13.132338 3.156004 -0.576198 34.669817 0.52007693E+03 0.12392917E+05 8.391089 7.033909 0.458457 2.194664 0.998208 27.568982 72.032523 0.720515 0.356744 -1.141353 -0.039979 -0.031669 -0.008868 0.051768 0.000024 0.035244 0.002084 -0.011647 -0.161518 -0.067848 0.032533 0.035314 9.292938 10.755355 2.386273 4.089469 6.811660 2.283441 10.311800 0.080858 302 O 7.755829 12.457595 3.381465 -0.561987 35.208971 0.53957558E+03 0.12962609E+05 8.480730 7.181644 0.366912 2.174054 0.997078 27.296778 71.363706 0.711278 0.358448 -1.141207 0.025510 0.036983 -0.021958 0.050006 -0.024585 -0.032059 -0.038868 -0.011297 -0.121421 -0.075721 0.027705 0.048016 9.369534 9.824861 -0.175010 -3.667770 5.710025 0.271710 12.573716 0.061025 303 O 9.714337 11.590491 18.512842 -0.495004 31.108228 0.46719795E+03 0.10812832E+05 7.753339 6.619316 0.754365 2.299336 0.998828 26.567486 67.885029 0.752508 0.351687 -1.148143 -0.008403 -0.011549 0.006194 0.015568 -0.015848 -0.022479 -0.057947 0.029845 0.011044 -0.073579 0.019852 0.053727 8.650788 8.117807 2.281930 -3.252336 7.620460 -2.062397 10.214098 0.145186 304 O 8.329913 9.973179 19.033221 -0.526097 35.693801 0.58357152E+03 0.14302206E+05 8.625928 7.542585 0.259128 2.145785 0.993636 27.339986 72.279637 0.683628 0.365576 -1.135190 0.002970 0.009859 0.005302 0.011581 0.010196 0.038806 0.007426 -0.026435 -0.184776 -0.077517 0.025405 0.052111 9.369850 7.880152 2.532650 0.410861 11.697259 2.593412 8.532139 0.110153 305 O 8.510685 14.341253 5.838008 -0.594666 44.361801 0.70631746E+03 0.18204527E+05 10.074947 8.374651 -0.108225 2.002699 0.993465 29.160006 79.740225 0.638207 0.372361 -1.127010 0.014258 0.035815 0.007918 0.039354 0.017558 0.030537 -0.016595 -0.095324 0.100772 -0.077475 0.027238 0.050238 11.469117 8.841516 0.288715 -0.578359 18.646682 1.479181 6.919154 0.052081 306 O 13.301632 1.204476 5.478736 -0.548620 33.251914 0.49792302E+03 0.11701062E+05 8.087867 6.821852 0.734954 2.289141 0.998476 27.032677 69.450461 0.743651 0.350488 -1.149893 -0.019914 0.004832 -0.000213 0.020493 0.032244 0.007056 -0.008331 0.123985 0.060742 -0.080945 0.020589 0.060356 9.025841 13.304308 1.241662 -2.088534 7.780164 -0.686526 5.993052 0.081351 307 O 7.559117 5.168592 5.164290 -0.575849 33.196484 0.53937720E+03 0.12947877E+05 8.113543 7.138117 0.563195 2.216485 0.998931 27.892673 72.732402 0.720268 0.354247 -1.145352 0.014732 -0.023031 0.010830 0.029406 0.035853 0.045478 -0.010833 -0.021220 0.066029 -0.069375 0.016324 0.053051 8.869967 8.272554 -2.047231 2.134788 8.465390 -3.655503 9.871957 0.075555 308 O 7.233634 5.017663 7.311934 -0.569781 28.576944 0.46177400E+03 0.10677181E+05 7.281265 6.573695 0.581461 2.237148 0.997884 27.186232 69.881867 0.754845 0.350930 -1.146498 0.010201 -0.028331 -0.008529 0.031297 0.021596 -0.038763 0.019244 -0.000336 -0.005514 -0.054351 0.015938 0.038414 7.571339 8.132857 -2.035133 -1.863680 6.698637 0.737302 7.882525 0.048523 309 O 9.932270 11.843520 5.670244 -0.592339 45.362200 0.72610135E+03 0.18835637E+05 10.255206 8.487414 -0.163787 1.988389 0.992966 29.085349 79.675843 0.634656 0.372036 -1.127764 -0.020916 -0.035453 0.013859 0.043434 0.026793 0.006873 0.009822 -0.088733 0.098860 -0.068464 0.022880 0.045585 11.922230 8.722821 0.483058 0.059950 18.681382 3.099342 8.362488 0.056356 310 O 8.435043 10.301672 5.250391 -0.553946 32.447966 0.52017633E+03 0.12378951E+05 7.999147 7.019129 0.581418 2.240194 0.998062 27.256733 70.852794 0.724646 0.355179 -1.144171 0.018764 0.001850 0.002950 0.019085 0.029479 0.002008 -0.020372 0.114692 0.106752 -0.085663 0.038064 0.047599 8.684289 12.153868 0.259306 -0.167963 7.606801 1.132946 6.292197 0.054030 311 O -0.187577 5.861092 4.347217 -0.562636 32.998070 0.55093521E+03 0.13297488E+05 8.111703 7.260560 0.464661 2.206454 0.996593 27.362154 71.576308 0.707239 0.358815 -1.141528 -0.022090 0.021249 -0.002786 0.030778 0.017938 -0.032356 0.023267 -0.025592 0.041402 -0.052538 0.014168 0.038370 8.682790 9.008703 -2.839705 -0.872164 9.048931 2.155390 7.990738 0.060967 312 O 0.222879 6.600942 6.360828 -0.562773 31.195978 0.48562074E+03 0.11349739E+05 7.751008 6.723974 0.574055 2.231396 0.998629 27.207358 69.887866 0.750639 0.349129 -1.150105 -0.010063 0.019714 -0.012313 0.025328 0.031850 0.042033 -0.028215 0.021950 0.038954 -0.068789 0.017803 0.050985 8.544312 9.783701 -2.413749 3.424970 6.598720 -1.363912 9.250514 0.069971 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 6.944209 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= 114134 The rms potential error without charges in kcal/mol is= 3.69661 The rms potential error with partial charges in kcal/mol is= 0.91272 The RRMSE value at monopole order= 0.24691 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.91656 The RRMSE value at monopole order with cloud penetration is= 0.24795 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.52106 The RRMSE value at dipole order= 0.14096 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.49163 The RRMSE value at dipole order with cloud penetration= 0.13299 ****************************************************** 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.