144 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 5.016900 0.000000 0.000000 }, { -2.062960 20.591821 0.000000 }, { 0.000000 0.000000 24.985100 }] Mn 0.772776 1.267221 23.996939 1.025758 Mn 0.704194 9.028690 11.504389 1.025812 Mn 2.181164 19.324600 0.988161 1.025750 Mn 2.249746 11.563131 13.480711 1.025917 H 2.714812 7.034166 10.054004 0.109250 H 2.894211 5.749236 8.107665 0.151097 H -0.362032 7.614855 6.576078 0.149533 H -0.541933 8.899785 8.522418 0.107067 H 4.070798 6.439062 3.063173 0.126688 H -0.512983 5.020286 1.279237 0.123085 H -0.015873 0.889567 3.515404 0.117077 H 4.452005 2.423657 5.146931 0.121237 H 3.779058 3.261744 22.546554 0.109222 H 3.599659 4.546674 20.600215 0.151100 H 1.839002 2.681055 19.068628 0.149517 H 2.018903 1.396125 21.014968 0.107033 H 2.423072 3.856848 15.555723 0.126706 H 1.989953 5.275625 13.771787 0.123073 H 1.492843 9.406344 16.007954 0.117059 H 2.041865 7.872253 17.639481 0.121235 H 0.239128 13.557655 14.931096 0.109211 H 0.059729 14.842585 16.877435 0.151090 H 3.315972 12.976966 18.409022 0.149517 H 3.495873 11.692036 16.462682 0.107024 H -1.116858 14.152759 21.921927 0.126696 H -1.549977 15.571535 23.705863 0.123077 H 2.969813 19.702254 21.469696 0.117067 H -1.498065 18.168164 19.838169 0.121228 H -0.825118 17.330077 2.438546 0.109224 H -0.645719 16.045147 4.384885 0.151111 H 1.114938 17.910766 5.916472 0.149519 H 0.935037 19.195696 3.970132 0.107031 H 0.530868 16.734973 9.429377 0.126707 H 0.963987 15.316196 11.213313 0.123076 H 1.461097 11.185477 8.977146 0.117049 H 0.912075 12.719568 7.345619 0.121223 C 2.089988 7.151539 9.349424 0.103423 C 2.196625 6.387583 8.192614 -0.195349 C 1.284281 6.560554 7.158231 0.253585 C 0.262496 7.495423 7.283157 -0.192633 C 0.155859 8.259379 8.439967 0.095143 C 2.335447 6.183724 5.036996 0.459016 C 2.579885 5.296216 3.865195 -0.089801 C 1.862155 4.087476 3.735272 0.033631 C 0.859177 3.793013 4.669715 -0.095884 C 0.533438 4.690817 5.794045 0.461652 C 3.574517 5.633922 2.960734 -0.080635 C 3.830704 4.779362 1.906363 -0.104945 C 3.152669 3.585036 1.726470 -0.032111 C 2.185653 3.202028 2.663412 0.040206 C 1.476536 1.962401 2.653418 -0.030191 C 0.465124 1.707062 3.570371 -0.111416 C 0.150009 2.608984 4.547288 -0.059976 C 1.896405 0.766016 1.813918 0.617853 C 3.471793 2.868441 0.437239 0.629344 C 4.403882 3.144371 21.841974 0.103413 C 4.297245 3.908328 20.685164 -0.195343 C 0.192689 3.735356 19.650781 0.253584 C 1.214474 2.800488 19.775707 -0.192631 C 1.321111 2.036531 20.932517 0.095137 C 4.158423 4.112187 17.529546 0.459004 C 3.913985 4.999694 16.357745 -0.089797 C -0.385185 6.208434 16.227822 0.033624 C 0.617793 6.502897 17.162265 -0.095877 C 0.943532 5.605094 18.286595 0.461645 C 2.919353 4.661988 15.453284 -0.080634 C 2.663166 5.516549 14.398913 -0.104951 C 3.341201 6.710874 14.219020 -0.032124 C -0.708683 7.093882 15.155962 0.040207 C 0.000434 8.333510 15.145968 -0.030212 C 1.011846 8.588849 16.062921 -0.111424 C 1.326961 7.686927 17.039838 -0.059979 C -0.419435 9.529895 14.306468 0.617886 C 3.022077 7.427470 12.929789 0.629346 C 0.863952 13.440282 15.635676 0.103433 C 0.757315 14.204238 16.792486 -0.195346 C 1.669659 14.031267 17.826869 0.253567 C 2.691444 13.096398 17.701943 -0.192644 C 2.798081 12.332442 16.545133 0.095154 C 0.618493 14.408097 19.948104 0.459012 C 0.374055 15.295605 21.119905 -0.089801 C 1.091785 16.504345 21.249828 0.033629 C 2.094763 16.798808 20.315385 -0.095879 C 2.420502 15.901004 19.191055 0.461650 C -0.620577 14.957899 22.024366 -0.080641 C -0.876764 15.812459 23.078737 -0.104943 C -0.198729 17.006785 23.258630 -0.032121 C 0.768287 17.389793 22.321688 0.040207 C 1.477404 18.629420 22.331682 -0.030203 C 2.488816 18.884759 21.414729 -0.111421 C 2.803931 17.982837 20.437812 -0.059983 C 1.057535 19.825805 23.171182 0.617860 C -0.517853 17.723380 24.547861 0.629343 C -1.449942 17.447450 3.143126 0.103417 C -1.343305 16.683493 4.299936 -0.195339 C 2.761251 16.856465 5.334319 0.253587 C 1.739466 17.791333 5.209393 -0.192633 C 1.632829 18.555290 4.052583 0.095128 C -1.204483 16.479634 7.455554 0.459005 C -0.960045 15.592127 8.627355 -0.089801 C 3.339125 14.383387 8.757278 0.033623 C 2.336147 14.088924 7.822835 -0.095878 C 2.010408 14.986727 6.698505 0.461647 C 0.034587 15.929833 9.531816 -0.080636 C 0.290774 15.075272 10.586187 -0.104939 C -0.387261 13.880947 10.766080 -0.032134 C -1.354277 13.497939 9.829138 0.040207 C 2.953506 12.258311 9.839132 -0.030214 C 1.942094 12.002972 8.922179 -0.111442 C 1.626979 12.904894 7.945262 -0.059988 C 3.373375 11.061926 10.678632 0.617865 C -0.068137 13.164351 12.055311 0.629362 N 1.069502 8.088467 9.471851 -0.279635 N 1.398885 5.782183 5.926466 -0.224760 N 0.407468 2.207443 21.964401 -0.279674 N 0.078085 4.513727 18.419016 -0.224763 N 1.884438 12.503354 15.513249 -0.279705 N 1.555055 14.809638 19.058634 -0.224759 N 2.546472 18.384378 3.020699 -0.279677 N 2.875855 16.078094 6.566084 -0.224765 O 1.055317 0.197681 1.049374 -0.597790 O 3.071901 0.385067 1.988814 -0.538435 O 2.520569 2.508084 24.702768 -0.598051 O 4.660967 2.806665 0.149911 -0.560193 O 2.962202 7.233907 5.169417 -0.474941 O -0.366445 4.489017 6.593568 -0.457695 O 0.421653 10.098229 13.541924 -0.597846 O 3.421969 9.910843 14.481364 -0.538467 O 3.973301 7.787827 12.210218 -0.598080 O 1.832903 7.489245 12.642461 -0.560207 O 3.531668 3.062004 17.661967 -0.474969 O 1.843415 5.806894 19.086118 -0.457711 O 1.898623 20.394140 23.935726 -0.597805 O -0.117961 20.206754 22.996286 -0.538441 O 0.433371 18.083737 0.282332 -0.598064 O -1.707027 17.785156 24.835189 -0.560196 O -0.008262 13.357914 19.815683 -0.474925 O 3.320385 16.102804 18.391532 -0.457677 O 2.532287 10.493592 11.443176 -0.597847 O -0.468029 10.680978 10.503736 -0.538456 O -1.019361 12.803994 12.774882 -0.598101 O 1.121037 13.102576 12.342639 -0.560228 O -0.577728 17.529817 7.323133 -0.474982 O 1.110525 14.784927 5.898982 -0.457717 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 Mn 0.772776 1.267221 23.996939 1.025758 140.290502 0.31922701E+04 0.11657005E+06 22.850571 19.253954 0.165689 1.835139 0.999868 54.835784 162.511712 0.385165 0.435483 -1.115303 0.015726 -0.028057 0.077968 0.084342 0.049274 -0.024186 0.027374 -0.024514 -0.224492 -0.091570 0.003083 0.088487 29.080119 32.479073 -2.043985 2.839473 23.334099 -0.738722 31.427184 4.730232 2 Mn 0.704194 9.028690 11.504389 1.025812 140.280497 0.31919716E+04 0.11655696E+06 22.850036 19.253466 0.165517 1.835101 0.999869 54.834073 162.507572 0.385156 0.435502 -1.115286 -0.015724 0.028047 0.077967 0.084337 0.049260 0.024163 -0.027382 -0.024514 -0.224362 -0.091527 0.003073 0.088454 29.079501 32.478611 -2.043928 -2.839467 23.333659 0.738653 31.426234 4.729749 3 Mn 2.181164 19.324600 0.988161 1.025750 140.289722 0.31922515E+04 0.11656929E+06 22.850565 19.253959 0.165663 1.835131 0.999868 54.835771 162.512020 0.385163 0.435486 -1.115301 -0.015728 0.028052 -0.077970 0.084343 0.049273 -0.024188 0.027372 -0.024513 -0.224493 -0.091570 0.003085 0.088485 29.080075 32.478997 -2.043981 2.839465 23.334109 -0.738764 31.427119 4.730253 4 Mn 2.249746 11.563131 13.480711 1.025917 140.298285 0.31924870E+04 0.11657860E+06 22.850208 19.253673 0.166093 1.835256 0.999868 54.835645 162.505593 0.385201 0.435441 -1.115343 0.015729 -0.028061 -0.077974 0.084349 0.049323 0.024190 -0.027374 -0.024556 -0.224567 -0.091599 0.003048 0.088552 29.079597 32.478668 -2.043895 -2.839459 23.333822 0.738737 31.426300 4.730284 5 H 2.714812 7.034166 10.054004 0.109250 1.190578 0.84732808E+01 0.84191771E+02 1.834693 1.682062 -1.205084 2.305169 0.995595 3.588111 10.029114 0.492294 1.252171 -0.714459 0.035231 -0.015557 0.035824 0.052599 -0.017438 0.007431 -0.003165 -0.002525 -0.009671 -0.016769 -0.004569 0.021339 1.946346 1.945032 -0.013121 0.587518 1.412834 0.111758 2.481173 0.000096 6 H 2.894211 5.749236 8.107665 0.151097 1.089665 0.80599805E+01 0.79006371E+02 1.734171 1.649935 -1.128945 2.365746 0.996953 3.327253 9.205201 0.493341 1.266575 -0.713175 0.025538 -0.028315 -0.000441 0.038133 -0.008802 0.010596 0.000521 -0.008315 0.010219 -0.016080 0.003340 0.012741 1.773111 2.017476 -0.446296 -0.156258 1.731531 0.245901 1.570327 0.000084 7 H -0.362032 7.614855 6.576078 0.149533 1.072151 0.78671902E+01 0.77202300E+02 1.749628 1.653551 -1.285634 2.285018 0.994751 3.523996 9.985878 0.478904 1.303307 -0.703041 -0.020855 0.008851 -0.028012 0.036027 -0.010115 0.000532 -0.000093 -0.011692 0.012044 -0.013700 0.004003 0.009696 1.788930 1.977696 0.014499 0.491453 1.454829 0.177806 1.934264 0.000076 8 H -0.541933 8.899785 8.522418 0.107067 1.150860 0.82100573E+01 0.80997492E+02 1.809934 1.670170 -0.961001 2.423275 0.998038 3.484970 9.730595 0.487275 1.274108 -0.710817 -0.039489 0.035033 -0.004261 0.052961 -0.016708 0.008812 -0.001695 0.008683 0.003852 -0.018803 -0.001305 0.020108 1.924590 2.087127 -0.561270 -0.190608 2.133802 0.327025 1.552839 0.000155 9 H 4.070798 6.439062 3.063173 0.126688 1.217636 0.91184057E+01 0.91000401E+02 1.786673 1.694790 -0.898793 2.458196 0.998878 3.273185 8.760402 0.519562 1.181256 -0.735136 0.023772 0.035402 -0.000680 0.042648 0.014239 -0.006745 -0.003119 -0.002510 -0.016985 -0.012911 -0.006137 0.019048 1.804588 1.747129 0.406704 0.048639 2.116665 0.196214 1.549970 -0.000110 10 H -0.512983 5.020286 1.279237 0.123085 1.151752 0.86018481E+01 0.84655544E+02 1.726644 1.649576 -0.846609 2.482963 0.999284 3.224486 8.587543 0.524636 1.186271 -0.733899 0.032221 0.012538 -0.025990 0.043254 0.012838 -0.010442 0.000106 0.001561 0.004625 -0.016822 0.000410 0.016411 1.751358 1.879026 0.131038 -0.428882 1.484948 -0.036893 1.890100 -0.000141 11 H -0.015873 0.889567 3.515404 0.117077 1.095469 0.78815903E+01 0.77780934E+02 1.804788 1.675432 -1.289311 2.264915 0.994231 3.755244 10.853341 0.464703 1.335583 -0.695144 -0.024302 -0.029842 -0.001114 0.038502 0.006345 -0.012979 0.002763 -0.006829 -0.001688 -0.016987 0.005055 0.011932 1.912242 1.838511 0.488179 0.059680 2.410311 0.141945 1.487905 -0.000108 12 H 4.452005 2.423657 5.146931 0.121237 1.210477 0.92785451E+01 0.93486111E+02 1.814118 1.737008 -0.902814 2.456780 0.998633 3.362309 9.196456 0.498522 1.219424 -0.725542 -0.033063 -0.013411 0.022664 0.042269 0.012655 -0.010029 -0.004158 0.003326 -0.013669 -0.013054 -0.006456 0.019510 1.831805 2.068624 0.122593 -0.421273 1.627648 0.021636 1.799143 -0.000014 13 H 3.779058 3.261744 22.546554 0.109222 1.190573 0.84731936E+01 0.84190167E+02 1.834646 1.682022 -1.205044 2.305187 0.995596 3.588049 10.028694 0.492316 1.252125 -0.714470 -0.035234 0.015558 0.035823 0.052600 -0.017438 -0.007433 0.003165 -0.002524 -0.009671 -0.016770 -0.004570 0.021340 1.946294 1.944985 -0.013122 -0.587497 1.412802 -0.111748 2.481094 0.000053 14 H 3.599659 4.546674 20.600215 0.151100 1.089554 0.80588184E+01 0.78990688E+02 1.733910 1.649701 -1.128942 2.365746 0.996953 3.327022 9.203762 0.493436 1.266399 -0.713212 -0.025538 0.028315 -0.000442 0.038133 -0.008802 -0.010596 -0.000519 -0.008320 0.010216 -0.016080 0.003339 0.012741 1.772834 2.017140 -0.446189 0.156218 1.731270 -0.245836 1.570093 0.000052 15 H 1.839002 2.681055 19.068628 0.149517 1.072161 0.78673067E+01 0.77204128E+02 1.749683 1.653598 -1.285653 2.285011 0.994751 3.524047 9.986235 0.478880 1.303362 -0.703030 0.020856 -0.008851 -0.028012 0.036027 -0.010115 -0.000532 0.000092 -0.011690 0.012046 -0.013700 0.004004 0.009696 1.788989 1.977764 0.014502 -0.491482 1.454869 -0.177819 1.934334 0.000093 16 H 2.018903 1.396125 21.014968 0.107033 1.150876 0.82101978E+01 0.80999246E+02 1.809959 1.670192 -0.961011 2.423267 0.998038 3.485005 9.730723 0.487269 1.274120 -0.710815 0.039491 -0.035032 -0.004264 0.052962 -0.016709 -0.008813 0.001695 0.008685 0.003850 -0.018804 -0.001306 0.020110 1.924618 2.087158 -0.561282 0.190613 2.133834 -0.327034 1.552862 0.000142 17 H 2.423072 3.856848 15.555723 0.126706 1.217683 0.91189253E+01 0.91007650E+02 1.786791 1.694896 -0.898769 2.458211 0.998878 3.273219 8.760834 0.519515 1.181336 -0.735117 -0.023772 -0.035400 -0.000680 0.042647 0.014238 0.006745 0.003118 -0.002506 -0.016985 -0.012910 -0.006137 0.019047 1.804709 1.747241 0.406743 -0.048644 2.116817 -0.196241 1.550069 -0.000019 18 H 1.989953 5.275625 13.771787 0.123073 1.151928 0.86036193E+01 0.84678532E+02 1.726938 1.649842 -0.846671 2.482932 0.999284 3.224710 8.588818 0.524541 1.186410 -0.733868 -0.032221 -0.012538 -0.025989 0.043253 0.012838 0.010440 -0.000108 0.001565 0.004621 -0.016822 0.000412 0.016410 1.751663 1.879365 0.131073 0.428999 1.485181 0.036898 1.890442 -0.000054 19 H 1.492843 9.406344 16.007954 0.117059 1.095466 0.78815425E+01 0.77780172E+02 1.804773 1.675419 -1.289258 2.264938 0.994231 3.755206 10.853132 0.464710 1.335570 -0.695147 0.024306 0.029840 -0.001113 0.038503 0.006345 0.012979 -0.002762 -0.006826 -0.001692 -0.016986 0.005053 0.011933 1.912227 1.838499 0.488177 -0.059679 2.410288 -0.141939 1.487892 -0.000086 20 H 2.041865 7.872253 17.639481 0.121235 1.210365 0.92773249E+01 0.93469424E+02 1.813891 1.736801 -0.902824 2.456775 0.998633 3.362116 9.195288 0.498598 1.219295 -0.725571 0.033064 0.013410 0.022664 0.042269 0.012656 0.010030 0.004159 0.003326 -0.013661 -0.013055 -0.006456 0.019511 1.831571 2.068342 0.122568 0.421191 1.627451 -0.021627 1.798918 -0.000017 21 H 0.239128 13.557655 14.931096 0.109211 1.190469 0.84722776E+01 0.84178772E+02 1.834551 1.681943 -1.204968 2.305236 0.995597 3.587850 10.027994 0.492323 1.252142 -0.714468 -0.035239 0.015565 -0.035826 0.052608 -0.017439 0.007435 -0.003169 -0.002520 -0.009669 -0.016770 -0.004572 0.021342 1.946186 1.944880 -0.013121 0.587453 1.412737 0.111736 2.480940 0.000091 22 H 0.059729 14.842585 16.877435 0.151090 1.089547 0.80587873E+01 0.78990903E+02 1.733972 1.649755 -1.128919 2.365768 0.996953 3.326993 9.203939 0.493399 1.266487 -0.713195 -0.025539 0.028316 0.000441 0.038135 -0.008803 0.010596 0.000519 -0.008317 0.010217 -0.016080 0.003338 0.012742 1.772901 2.017223 -0.446221 -0.156229 1.731336 0.245852 1.570144 0.000080 23 H 3.315972 12.976966 18.409022 0.149517 1.072110 0.78667823E+01 0.77197084E+02 1.749572 1.653500 -1.285647 2.285021 0.994752 3.523872 9.985358 0.478916 1.303295 -0.703045 0.020855 -0.008852 0.028013 0.036028 -0.010115 0.000532 -0.000093 -0.011692 0.012045 -0.013700 0.004003 0.009696 1.788870 1.977624 0.014498 0.491431 1.454785 0.177795 1.934200 0.000077 24 H 3.495873 11.692036 16.462682 0.107024 1.150818 0.82096699E+01 0.80992628E+02 1.809900 1.670140 -0.960957 2.423303 0.998039 3.484866 9.730208 0.487276 1.274122 -0.710816 0.039495 -0.035037 0.004268 0.052969 -0.016711 0.008813 -0.001695 0.008683 0.003841 -0.018804 -0.001308 0.020111 1.924551 2.087085 -0.561258 -0.190604 2.133759 0.327016 1.552809 0.000155 25 H -1.116858 14.152759 21.921927 0.126696 1.217584 0.91178905E+01 0.90993671E+02 1.786592 1.694718 -0.898785 2.458200 0.998878 3.273121 8.760059 0.519586 1.181222 -0.735144 -0.023772 -0.035402 0.000681 0.042648 0.014239 -0.006745 -0.003119 -0.002510 -0.016986 -0.012910 -0.006138 0.019048 1.804505 1.747050 0.406674 0.048635 2.116561 0.196199 1.549905 -0.000100 26 H -1.549977 15.571535 23.705863 0.123077 1.151738 0.86016968E+01 0.84653606E+02 1.726626 1.649558 -0.846616 2.482962 0.999284 3.224458 8.587420 0.524641 1.186267 -0.733901 -0.032221 -0.012538 0.025991 0.043254 0.012837 -0.010442 0.000106 0.001562 0.004625 -0.016822 0.000410 0.016411 1.751339 1.879006 0.131037 -0.428875 1.484934 -0.036895 1.890077 -0.000130 27 H 2.969813 19.702254 21.469696 0.117067 1.095468 0.78815819E+01 0.77780865E+02 1.804792 1.675436 -1.289305 2.264918 0.994231 3.755247 10.853366 0.464701 1.335591 -0.695143 0.024302 0.029842 0.001115 0.038502 0.006345 -0.012979 0.002763 -0.006830 -0.001689 -0.016987 0.005055 0.011932 1.912247 1.838515 0.488180 0.059680 2.410316 0.141945 1.487909 -0.000104 28 H -1.498065 18.168164 19.838169 0.121228 1.210507 0.92788414E+01 0.93489932E+02 1.814158 1.737043 -0.902838 2.456768 0.998633 3.362349 9.196635 0.498513 1.219436 -0.725539 0.033063 0.013412 -0.022663 0.042269 0.012656 -0.010029 -0.004158 0.003326 -0.013670 -0.013055 -0.006455 0.019510 1.831846 2.068673 0.122597 -0.421287 1.627681 0.021636 1.799182 -0.000001 29 H -0.825118 17.330077 2.438546 0.109224 1.190576 0.84732073E+01 0.84190227E+02 1.834638 1.682015 -1.205049 2.305184 0.995596 3.588043 10.028630 0.492322 1.252112 -0.714473 0.035234 -0.015558 -0.035823 0.052600 -0.017439 -0.007432 0.003165 -0.002524 -0.009672 -0.016770 -0.004570 0.021340 1.946283 1.944977 -0.013123 -0.587493 1.412796 -0.111746 2.481075 0.000054 30 H -0.645719 16.045147 4.384885 0.151111 1.089530 0.80585707E+01 0.78987385E+02 1.733855 1.649652 -1.128939 2.365747 0.996953 3.326975 9.203479 0.493456 1.266363 -0.713220 0.025538 -0.028315 0.000442 0.038133 -0.008802 -0.010596 -0.000518 -0.008322 0.010216 -0.016080 0.003338 0.012741 1.772776 2.017069 -0.446166 0.156209 1.731216 -0.245822 1.570043 0.000052 31 H 1.114938 17.910766 5.916472 0.149519 1.072168 0.78673654E+01 0.77204707E+02 1.749675 1.653592 -1.285667 2.285004 0.994751 3.524053 9.986193 0.478887 1.303342 -0.703034 -0.020856 0.008850 0.028012 0.036027 -0.010115 -0.000532 0.000092 -0.011690 0.012047 -0.013700 0.004004 0.009695 1.788979 1.977752 0.014501 -0.491475 1.454864 -0.177817 1.934321 0.000083 32 H 0.935037 19.195696 3.970132 0.107031 1.150902 0.82104294E+01 0.81002112E+02 1.809985 1.670214 -0.961025 2.423256 0.998037 3.485058 9.730910 0.487266 1.274118 -0.710815 -0.039491 0.035030 0.004264 0.052961 -0.016709 -0.008814 0.001694 0.008685 0.003852 -0.018804 -0.001305 0.020109 1.924646 2.087188 -0.561293 0.190617 2.133867 -0.327042 1.552883 0.000135 33 H 0.530868 16.734973 9.429377 0.126707 1.217596 0.91180295E+01 0.90995678E+02 1.786630 1.694750 -0.898784 2.458202 0.998878 3.273123 8.760180 0.519571 1.181250 -0.735137 0.023772 0.035400 0.000678 0.042647 0.014239 0.006745 0.003118 -0.002509 -0.016986 -0.012911 -0.006137 0.019048 1.804544 1.747086 0.406688 -0.048636 2.116610 -0.196206 1.549935 -0.000041 34 H 0.963987 15.316196 11.213313 0.123076 1.151696 0.86013045E+01 0.84648832E+02 1.726596 1.649531 -0.846520 2.483011 0.999284 3.224375 8.587170 0.524640 1.186281 -0.733898 0.032224 0.012536 0.025990 0.043256 0.012836 0.010444 -0.000109 0.001562 0.004627 -0.016823 0.000413 0.016410 1.751308 1.878971 0.131033 0.428865 1.484909 0.036894 1.890043 -0.000070 35 H 1.461097 11.185477 8.977146 0.117049 1.095514 0.78819895E+01 0.77785872E+02 1.804841 1.675477 -1.289339 2.264895 0.994230 3.755348 10.853717 0.464696 1.335587 -0.695143 -0.024303 -0.029840 0.001116 0.038501 0.006345 0.012981 -0.002765 -0.006828 -0.001686 -0.016989 0.005056 0.011933 1.912302 1.838568 0.488203 -0.059682 2.410394 -0.141951 1.487944 -0.000088 36 H 0.912075 12.719568 7.345619 0.121223 1.210411 0.92778049E+01 0.93475732E+02 1.813962 1.736866 -0.902846 2.456764 0.998633 3.362190 9.195647 0.498579 1.219323 -0.725565 -0.033063 -0.013410 -0.022664 0.042268 0.012655 0.010030 0.004159 0.003328 -0.013661 -0.013054 -0.006456 0.019510 1.831643 2.068428 0.122574 0.421215 1.627514 -0.021632 1.798987 -0.000020 37 C 2.089988 7.151539 9.349424 0.103423 28.677614 0.34778193E+03 0.77330930E+04 8.219736 6.256175 0.149118 2.061007 0.999668 26.050532 72.848057 0.652706 0.422029 -1.060580 -0.043758 0.017725 -0.012349 0.048800 0.001622 -0.002128 -0.034387 -0.004269 -0.063638 -0.042603 0.008248 0.034356 10.161109 8.632717 -1.954039 0.990245 8.175358 4.727583 13.675252 0.006877 38 C 2.196625 6.387583 8.192614 -0.195349 34.790824 0.44628312E+03 0.10562031E+05 9.298069 7.063545 0.040887 1.994719 0.998337 29.581122 85.351277 0.617309 0.419243 -1.062300 0.008760 -0.000780 0.020139 0.021975 0.002797 -0.018210 -0.018964 -0.039039 -0.062659 -0.037115 -0.000785 0.037899 11.515264 9.452896 -1.470466 1.482686 9.128877 6.172684 15.964020 -0.001609 39 C 1.284281 6.560554 7.158231 0.253585 35.994764 0.39003263E+03 0.89377358E+04 9.856191 6.798526 -0.213408 1.946779 0.998272 25.620736 73.079773 0.601478 0.444385 -1.045459 0.007678 -0.040887 -0.062411 0.075006 -0.007102 -0.004480 0.034033 -0.028743 0.084030 -0.030538 -0.021121 0.051660 13.803212 10.064804 -2.617688 0.029934 12.607083 9.243310 18.737748 0.005867 40 C 0.262496 7.495423 7.283157 -0.192633 36.561654 0.46458418E+03 0.11129144E+05 9.702090 7.269218 -0.121320 1.941187 0.997927 30.017236 87.725515 0.599469 0.426523 -1.055556 -0.011956 0.019193 0.009529 0.024538 0.022971 0.000569 -0.030742 -0.019618 0.036211 -0.038672 -0.004263 0.042935 12.253625 10.468687 -3.343063 -0.545988 12.073811 7.289424 14.218378 -0.001581 41 C 0.155859 8.259379 8.439967 0.095143 28.663288 0.35200719E+03 0.78442657E+04 8.182128 6.268673 0.268708 2.097960 0.999783 26.081941 72.820529 0.656560 0.418631 -1.063598 0.037765 -0.014320 0.019633 0.044908 0.001405 0.004231 -0.033691 -0.006826 -0.050118 -0.039463 0.005310 0.034152 10.085200 8.666158 -2.435982 0.306377 9.825812 5.176076 11.763628 0.006699 42 C 2.335447 6.183724 5.036996 0.459016 27.326646 0.29844350E+03 0.64353332E+04 8.334929 6.102695 -0.045774 2.030542 0.999429 23.504393 66.340073 0.606994 0.467964 -1.025774 -0.007679 0.032329 0.043365 0.054632 -0.043831 0.028734 -0.041067 0.056606 -0.005133 -0.062739 -0.016427 0.079166 10.348390 8.500717 1.145057 -2.688880 10.242108 5.192496 12.302345 0.000410 43 C 2.579885 5.296216 3.865195 -0.089801 40.920385 0.49316103E+03 0.11920444E+05 10.333415 7.428941 -0.114782 1.951000 0.999273 28.916214 83.260597 0.603818 0.419659 -1.066148 0.011527 -0.015655 -0.029881 0.035649 -0.003327 0.002802 0.002580 -0.009204 0.002128 -0.007523 0.001598 0.005925 13.113601 10.795154 1.441151 -3.726624 12.960101 6.700091 15.585547 0.001219 44 C 1.862155 4.087476 3.735272 0.033631 37.094440 0.44470338E+03 0.10529080E+05 9.801913 7.152950 -0.200363 1.936244 0.999305 27.858119 80.741027 0.599591 0.431451 -1.053327 -0.000145 -0.012975 -0.010983 0.017000 0.013855 0.002173 -0.018246 0.004821 -0.018794 -0.025200 0.003191 0.022009 12.348617 10.975295 1.692343 -3.464099 12.930877 5.910823 13.139681 -0.000052 45 C 0.859177 3.793013 4.669715 -0.095884 41.508380 0.48670452E+03 0.11731513E+05 10.430419 7.376383 -0.125626 1.947651 0.999182 28.910990 83.264228 0.606128 0.419230 -1.065891 0.007062 -0.024055 -0.023978 0.034690 0.002264 0.003844 0.003222 0.000744 0.009093 -0.003810 -0.003235 0.007045 13.702703 10.773712 1.745789 -2.883474 15.773578 7.870586 14.560819 0.002636 46 C 0.533438 4.690817 5.794045 0.461652 27.930873 0.30081382E+03 0.64949817E+04 8.455551 6.125223 -0.047753 2.032356 0.999401 23.436146 66.047899 0.606525 0.467711 -1.026593 -0.005688 0.028789 0.042246 0.051438 -0.025595 0.057757 -0.041164 -0.020495 -0.042514 -0.069253 -0.013789 0.083042 10.821310 9.132954 1.304732 -1.944945 11.486560 6.268326 11.844417 0.000808 47 C 3.574517 5.633922 2.960734 -0.080635 31.401902 0.41474594E+03 0.96597490E+04 8.678075 6.834139 -0.020060 1.969630 0.999647 29.007035 83.656755 0.622738 0.422296 -1.057928 -0.005066 -0.015332 -0.012565 0.020460 0.004202 0.009501 -0.025031 0.003069 -0.036691 -0.032791 0.009869 0.022922 9.766393 8.562699 0.843342 -2.888303 9.355180 3.803238 11.381300 -0.000098 48 C 3.830704 4.779362 1.906363 -0.104945 31.476634 0.41945498E+03 0.97934336E+04 8.694467 6.872914 0.031477 1.988264 0.999496 29.074626 83.853766 0.621196 0.422306 -1.058310 -0.004580 0.001890 0.019793 0.020404 0.001435 0.000677 -0.019770 0.030262 -0.015746 -0.029029 0.011199 0.017830 9.895953 7.938181 1.280017 -1.916949 10.371371 4.444615 11.378308 0.001292 49 C 3.152669 3.585036 1.726470 -0.032111 38.029972 0.46975950E+03 0.11218630E+05 9.894571 7.295143 -0.141237 1.959575 0.998856 27.867631 79.782074 0.603696 0.424838 -1.062789 -0.007537 0.018637 0.029444 0.035652 -0.025003 0.033427 -0.018774 0.049901 -0.064248 -0.039687 -0.023518 0.063204 12.262045 10.498545 1.575023 -3.943174 10.865131 4.866555 15.422460 0.001262 50 C 2.185653 3.202028 2.663412 0.040206 36.932017 0.44738881E+03 0.10620810E+05 9.840532 7.236492 -0.275091 1.923208 0.998422 27.729049 80.776153 0.587802 0.438937 -1.047602 -0.003909 0.001844 -0.006924 0.008162 0.009932 0.003936 -0.007785 0.011782 -0.026213 -0.016709 0.000784 0.015925 12.246423 11.060840 2.299894 -3.908498 13.003692 4.289724 12.674738 0.001929 51 C 1.476536 1.962401 2.653418 -0.030191 38.811271 0.49436555E+03 0.11964617E+05 10.051531 7.497601 -0.180548 1.943579 0.998522 28.261223 81.598820 0.593510 0.426410 -1.061214 -0.019446 0.039473 0.009553 0.045028 -0.015253 0.046350 -0.015066 0.057243 0.033520 -0.038835 -0.029467 0.068302 12.473487 11.227057 0.925225 -3.386982 15.293166 5.030652 10.900237 -0.000046 52 C 0.465124 1.707062 3.570371 -0.111416 33.383605 0.44156609E+03 0.10484613E+05 9.172859 7.134257 -0.109238 1.944932 0.998780 29.698991 87.509031 0.596783 0.432248 -1.047990 -0.009125 0.029436 0.000009 0.030818 0.002277 0.011722 -0.017216 0.019643 -0.004159 -0.025322 0.005178 0.020144 10.885827 9.751534 0.938224 -2.804623 12.552215 4.353748 10.353733 0.002464 53 C 0.150009 2.608984 4.547288 -0.059976 31.293982 0.40384492E+03 0.93644513E+04 8.734608 6.779299 -0.077523 1.959758 0.999251 28.723505 83.265458 0.618945 0.426762 -1.052780 0.009136 -0.005477 -0.019442 0.022169 0.001901 0.013665 -0.033875 0.026970 0.008068 -0.042873 0.009329 0.033543 10.300933 8.446529 1.501097 -1.527137 12.909465 4.956680 9.546804 -0.000461 54 C 1.896405 0.766016 1.813918 0.617853 23.949650 0.25470501E+03 0.53430691E+04 7.839886 5.791360 -0.229754 1.979896 0.999174 23.035793 66.711860 0.591286 0.493804 -0.999921 0.010395 -0.059783 -0.039286 0.072287 0.040834 -0.044356 -0.068566 -0.019027 0.102671 -0.062102 -0.049028 0.111130 9.857144 11.786606 -1.219970 1.470836 9.588093 3.423331 8.196732 0.021104 55 C 3.471793 2.868441 0.437239 0.629344 23.427816 0.23756059E+03 0.48862006E+04 7.652319 5.554968 -0.229166 1.989713 0.998927 22.311222 63.505182 0.611349 0.487102 -1.005634 0.013229 -0.017445 -0.057705 0.061719 0.005051 0.004193 -0.067320 -0.142105 -0.092004 -0.065090 -0.052021 0.117111 9.570399 11.734121 0.038773 -0.537462 6.024745 3.278353 10.952331 0.010616 56 C 4.403882 3.144371 21.841974 0.103413 28.677038 0.34777503E+03 0.77328939E+04 8.219614 6.256119 0.149090 2.060999 0.999668 26.050235 72.846797 0.652709 0.422030 -1.060580 0.043757 -0.017731 -0.012356 0.048803 0.001618 0.002125 0.034395 -0.004263 -0.063659 -0.042615 0.008255 0.034360 10.160911 8.632593 -1.953974 -0.990278 8.175162 -4.727412 13.674979 0.006800 57 C 4.297245 3.908328 20.685164 -0.195343 34.789328 0.44626357E+03 0.10561402E+05 9.297699 7.063339 0.040880 1.994722 0.998337 29.580343 85.347027 0.617328 0.419237 -1.062309 -0.008765 0.000778 0.020137 0.021976 0.002800 0.018211 0.018970 -0.039053 -0.062669 -0.037120 -0.000791 0.037911 11.514745 9.452403 -1.470303 -1.482677 9.128424 -6.172350 15.963409 -0.001676 58 C 0.192689 3.735356 19.650781 0.253584 35.994294 0.39002774E+03 0.89375871E+04 9.856099 6.798480 -0.213418 1.946779 0.998272 25.620457 73.078594 0.601481 0.444385 -1.045460 -0.007680 0.040886 -0.062415 0.075008 -0.007098 0.004481 -0.034030 -0.028743 0.084023 -0.030533 -0.021122 0.051655 13.803085 10.064662 -2.617714 -0.029801 12.606953 -9.243240 18.737640 0.005866 59 C 1.214474 2.800488 19.775707 -0.192631 36.561030 0.46457369E+03 0.11128839E+05 9.702028 7.269161 -0.121349 1.941186 0.997927 30.016792 87.724236 0.599467 0.426526 -1.055554 0.011957 -0.019194 0.009526 0.024538 0.022973 -0.000566 0.030739 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-0.087548 0.031660 0.055888 11.535303 15.303321 2.964408 4.743212 7.238607 2.230050 12.063980 0.041258 136 O -1.707027 17.785156 24.835189 -0.560196 39.920528 0.56157488E+03 0.13692473E+05 9.375849 7.416049 0.047004 2.068810 0.993617 27.949571 74.782872 0.684011 0.367256 -1.128844 0.023292 -0.015976 -0.005142 0.028708 -0.016274 -0.016981 -0.049756 -0.008611 -0.166301 -0.082606 0.025997 0.056609 11.549068 18.281667 -2.372608 -3.752628 6.722107 1.742085 9.643429 0.038513 137 O -0.008262 13.357914 19.815683 -0.474925 24.927460 0.36618144E+03 0.79894706E+04 6.628396 5.814229 0.785424 2.322469 0.998621 25.702941 64.168698 0.810896 0.346194 -1.150458 0.012638 0.031678 0.011987 0.036151 0.013271 0.086030 -0.033345 0.001374 -0.191725 -0.122478 0.038830 0.083648 7.153365 6.866513 2.626505 0.922129 8.763820 2.229697 5.829762 0.000594 138 O 3.320385 16.102804 18.391532 -0.457677 24.962961 0.37153925E+03 0.81436423E+04 6.658742 5.893941 0.799764 2.332449 0.998310 25.621933 64.313891 0.796992 0.350621 -1.145713 -0.025999 -0.000217 0.024624 0.035809 -0.052199 -0.009474 -0.071767 0.100888 -0.011473 -0.115176 0.033683 0.081493 7.094402 8.723168 -0.184407 -2.889588 5.207124 1.319134 7.352913 0.001158 139 O 2.532287 10.493592 11.443176 -0.597847 47.344252 0.71746689E+03 0.18571082E+05 10.499646 8.381965 -0.225324 1.971284 0.991763 29.127207 79.914266 0.644391 0.367216 -1.130533 0.027537 0.001253 -0.017289 0.032539 0.044706 -0.029806 0.006591 0.034903 0.117174 -0.072155 0.014296 0.057859 13.226082 15.743410 4.037669 -5.484521 10.950833 -3.508955 12.984005 0.059515 140 O -0.468029 10.680978 10.503736 -0.538456 41.015416 0.60769111E+03 0.15062250E+05 9.515549 7.693352 0.051951 2.081478 0.991463 27.597534 73.650017 0.676581 0.365241 -1.134141 -0.009512 0.013571 0.017618 0.024188 0.002877 0.011445 0.061337 0.063303 0.002019 -0.079332 0.026121 0.053211 11.778273 17.987025 -4.647836 -1.041589 10.204972 -0.371843 7.142822 0.039373 141 O -1.019361 12.803994 12.774882 -0.598101 41.037061 0.59385247E+03 0.14670196E+05 9.510583 7.607907 0.170542 2.095718 0.994587 28.587781 76.770229 0.678368 0.365496 -1.131201 0.022205 0.017147 -0.017699 0.033172 0.020251 -0.045749 0.045267 -0.029634 -0.116178 -0.087552 0.031631 0.055920 11.535427 15.303527 2.964454 -4.743244 7.238713 -2.230065 12.064042 0.041364 142 O 1.121037 13.102576 12.342639 -0.560228 39.919794 0.56156381E+03 0.13692151E+05 9.375827 7.416048 0.046857 2.068774 0.993616 27.949094 74.781740 0.684000 0.367263 -1.128837 -0.023279 0.016041 -0.005187 0.028743 -0.016251 0.016967 0.049772 -0.008626 -0.166315 -0.082611 0.025993 0.056618 11.549023 18.281610 -2.372587 3.752563 6.722113 -1.742068 9.643346 0.038604 143 O -0.577728 17.529817 7.323133 -0.474982 24.930345 0.36623382E+03 0.79909273E+04 6.629048 5.814762 0.785318 2.322423 0.998621 25.703781 64.172794 0.810832 0.346208 -1.150443 -0.012637 -0.031681 0.011983 0.036152 0.013268 -0.086032 0.033344 0.001390 -0.191726 -0.122477 0.038822 0.083656 7.154111 6.867234 2.626835 -0.922255 8.764726 -2.230017 5.830374 0.000672 144 O 1.110525 14.784927 5.898982 -0.457717 24.961534 0.37151339E+03 0.81429083E+04 6.658349 5.893620 0.799758 2.332438 0.998310 25.621917 64.312534 0.797040 0.350607 -1.145728 0.025996 0.000214 0.024625 0.035808 -0.052202 0.009470 0.071786 0.100880 -0.011479 -0.115190 0.033687 0.081503 7.093950 8.722604 -0.184365 2.889361 5.206825 -1.318988 7.352422 0.001082 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 19.999449 The total net atomic charge of the unit cell is 0.000000 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= 210488 The rms potential error without charges in kcal/mol is= 2.16195 The rms potential error with partial charges in kcal/mol is= 0.44712 The RRMSE value at monopole order= 0.20681 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.45357 The RRMSE value at monopole order with cloud penetration is= 0.20980 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.22107 The RRMSE value at dipole order= 0.10226 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.21827 The RRMSE value at dipole order with cloud penetration= 0.10096 ****************************************************** 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.