100 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.563100 0.000000 0.000000 }, { 0.000000 13.874100 0.000000 }, { -0.902589 0.000000 15.273354 }] Er 4.364434 12.334769 13.963358 2.000297 Er 8.626333 5.397719 8.946673 2.000269 Er 4.296077 1.539331 1.309996 2.000294 Er 0.034178 8.476381 6.326681 2.000276 H 1.533913 2.618043 12.395854 0.115018 H 0.941242 1.484529 11.485562 0.124227 H -0.646979 3.260414 13.067882 0.103531 H 7.017943 2.293389 12.143844 0.127189 H 7.895967 1.313877 11.283954 0.117408 H 7.839793 1.324977 14.127852 0.095109 H -0.333988 13.356596 14.179782 0.104816 H -0.235735 13.370470 12.614263 0.121449 H 0.726123 1.558061 14.300441 0.084367 H 1.893753 9.555093 10.514177 0.115014 H 2.486424 8.421579 11.424469 0.124224 H 4.074645 10.197463 9.842149 0.103535 H 5.972823 9.230439 10.766187 0.127184 H 5.094800 8.250927 11.626077 0.117405 H 5.150973 8.262027 8.782179 0.095107 H 3.761655 6.419546 8.730249 0.104817 H 3.663402 6.433420 10.295768 0.121446 H 2.701543 8.495111 8.609590 0.084364 H 7.126598 11.256057 2.877500 0.115017 H 7.719269 12.389571 3.787792 0.124228 H 9.307490 10.613687 2.205472 0.103532 H 1.642568 11.580711 3.129510 0.127186 H 0.764544 12.560223 3.989400 0.117407 H 0.820718 12.549123 1.145502 0.095106 H 8.994499 0.517504 1.093572 0.104815 H 8.896246 0.503630 2.659091 0.121450 H 7.934388 12.316039 0.972913 0.084366 H 6.766758 4.319007 4.759177 0.115008 H 6.174087 5.452521 3.848885 0.124221 H 4.585866 3.676636 5.431205 0.103530 H 2.687688 4.643661 4.507167 0.127182 H 3.565711 5.623173 3.647277 0.117404 H 3.509538 5.612073 6.491175 0.095103 H 4.898856 7.454554 6.543105 0.104813 H 4.997109 7.440680 4.977586 0.121443 H 5.958968 5.378989 6.663764 0.084361 C 0.808437 1.981221 12.308796 -0.219852 C -0.542863 2.738747 12.244648 -0.088674 C 7.848147 1.792534 12.125516 -0.220057 C 7.878843 0.771400 13.321419 -0.101682 C -0.343242 0.058271 13.397786 -0.215457 C 0.825277 1.030846 13.480262 -0.113467 C 2.130457 0.270545 13.564266 0.681809 C -0.618813 3.679411 11.070127 0.644817 C 6.672068 13.752008 13.400841 0.637577 C 2.619229 8.918271 10.601235 -0.219852 C 3.970530 9.675797 10.665383 -0.088683 C 5.142620 8.729584 10.784515 -0.220053 C 5.111923 7.708450 9.588612 -0.101685 C 3.770908 6.995321 9.512245 -0.215460 C 2.602390 7.967896 9.429769 -0.113469 C 1.297209 7.207595 9.345765 0.681814 C 4.046480 10.616461 11.839904 0.644830 C 6.318699 6.814958 9.509190 0.637576 C 7.852074 11.892879 2.964558 -0.219853 C 9.203374 11.135353 3.028706 -0.088680 C 0.812364 12.081566 3.147838 -0.220053 C 0.781668 13.102700 1.951935 -0.101681 C 9.003753 13.815829 1.875568 -0.215461 C 7.835234 12.843254 1.793092 -0.113467 C 6.530054 13.603555 1.709088 0.681809 C -0.283776 10.194689 4.203227 0.644823 C 1.988443 0.122092 1.872513 0.637576 C 6.041282 4.955829 4.672119 -0.219847 C 4.689981 4.198303 4.607971 -0.088681 C 3.517891 5.144516 4.488839 -0.220050 C 3.548588 6.165650 5.684742 -0.101685 C 4.889603 6.878779 5.761109 -0.215459 C 6.058121 5.906204 5.843585 -0.113465 C 7.363302 6.666505 5.927589 0.681808 C 4.614031 3.257639 3.433450 0.644826 C 2.341812 7.059142 5.764164 0.637578 O 2.459720 13.259477 12.750196 -0.581017 O 2.910780 0.520279 14.535651 -0.795377 O 0.054367 3.519859 10.019320 -0.687885 O 8.160796 4.671409 11.155658 -0.646541 O 6.780898 12.565772 13.727691 -0.631918 O 5.520785 0.403736 13.188541 -0.655636 O 0.967946 6.322427 10.159835 -0.581035 O 0.516886 7.457329 8.374380 -0.795381 O 3.373299 10.456909 12.890711 -0.687894 O 4.829970 11.608459 11.754373 -0.646546 O 6.209868 5.628722 9.182340 -0.631922 O 7.469982 7.340786 9.721490 -0.655641 O 6.200791 0.614623 2.523158 -0.581016 O 5.749731 13.353821 0.737703 -0.795380 O 8.606144 10.354241 5.254034 -0.687894 O 0.499715 9.202691 4.117696 -0.646543 O 1.879613 1.308328 1.545663 -0.631916 O 3.139726 13.470364 2.084813 -0.655635 O 7.692565 7.551673 5.113519 -0.581034 O 8.143625 6.416771 6.898974 -0.795374 O 5.287212 3.417191 2.382643 -0.687896 O 3.830541 2.265641 3.518981 -0.646542 O 2.450643 8.245378 6.091014 -0.631925 O 1.190529 6.533314 5.551864 -0.655640 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 Er 4.364434 12.334769 13.963358 2.000297 93.710899 0.20786299E+04 0.64380480E+05 13.887527 12.449411 2.281634 2.487521 0.999916 69.302615 156.813336 0.707257 0.279609 -1.319555 -0.016944 -0.007966 0.048118 0.051633 -0.070109 -0.071436 -0.113085 -0.045775 0.045086 -0.169766 0.041474 0.128292 15.952800 15.920222 1.753278 2.258435 14.986531 6.184840 16.951647 -0.000068 2 Er 8.626333 5.397719 8.946673 2.000269 93.714960 0.20787414E+04 0.64384875E+05 13.888049 12.449853 2.281620 2.487520 0.999916 69.302898 156.815738 0.707235 0.279614 -1.319548 0.016926 -0.007952 -0.048127 0.051633 0.070102 -0.071430 0.113082 -0.045772 0.045092 -0.169756 0.041467 0.128289 15.953434 15.920865 -1.753352 2.258539 14.987115 -6.185131 16.952323 -0.000035 3 Er 4.296077 1.539331 1.309996 2.000294 93.711609 0.20786490E+04 0.64381230E+05 13.887614 12.449483 2.281630 2.487520 0.999916 69.302687 156.813781 0.707254 0.279610 -1.319554 0.016923 0.007958 -0.048114 0.051620 -0.070109 -0.071436 -0.113084 -0.045776 0.045083 -0.169765 0.041474 0.128291 15.952909 15.920333 1.753296 2.258454 14.986633 6.184896 16.951762 -0.000054 4 Er 0.034178 8.476381 6.326681 2.000276 93.714100 0.20787174E+04 0.64383925E+05 13.887933 12.449754 2.281621 2.487519 0.999916 69.302876 156.815292 0.707240 0.279613 -1.319550 -0.016925 0.007960 0.048110 0.051617 0.070105 -0.071433 0.113083 -0.045771 0.045092 -0.169760 0.041470 0.128290 15.953297 15.920728 -1.753339 2.258522 14.986986 -6.185070 16.952177 -0.000037 5 H 1.533913 2.618043 12.395854 0.115018 1.067596 0.80798158E+01 0.77792328E+02 1.599780 1.562941 -0.584791 2.589431 0.999964 3.151605 8.133100 0.561120 1.133743 -0.746938 0.018926 0.019236 0.001436 0.027024 0.002858 0.001922 -0.000896 -0.001283 -0.017117 -0.006398 0.000592 0.005806 1.610031 1.794484 0.344477 0.047362 1.693297 -0.084672 1.342312 -0.000014 6 H 0.941242 1.484529 11.485562 0.124227 1.181468 0.97596138E+01 0.99305794E+02 1.768857 1.764226 -0.887265 2.458101 0.997708 3.397030 9.252433 0.503335 1.195934 -0.731118 0.001086 -0.016446 -0.024266 0.029334 -0.001666 -0.002068 0.005219 -0.000496 0.008189 -0.004769 -0.002399 0.007168 1.759836 1.560962 -0.105910 -0.077775 1.695348 0.145320 2.023198 -0.000009 7 H -0.646979 3.260414 13.067882 0.103531 1.191978 0.98151296E+01 0.99262380E+02 1.731599 1.730141 -0.691852 2.538092 0.999402 3.333633 8.832204 0.529565 1.143663 -0.744919 -0.005783 0.016792 0.030502 0.035296 0.000013 0.000424 0.006760 0.000191 -0.000090 -0.006828 0.000108 0.006719 1.728715 1.492815 -0.037618 -0.016229 1.767835 0.113026 1.925496 -0.000014 8 H 7.017943 2.293389 12.143844 0.127189 1.144647 0.89205710E+01 0.88654906E+02 1.716912 1.674168 -0.928284 2.438175 0.997844 3.336219 8.948576 0.523070 1.178248 -0.734644 -0.025915 0.017055 0.003489 0.031219 -0.006474 0.001120 0.001729 0.002667 -0.011724 -0.006364 -0.002203 0.008568 1.728601 2.073118 -0.290706 -0.009867 1.694347 -0.135391 1.418340 -0.000009 9 H 7.895967 1.313877 11.283954 0.117408 1.128897 0.92019515E+01 0.91899396E+02 1.697223 1.700109 -0.609594 2.581021 0.999937 3.249931 8.656738 0.520677 1.177890 -0.736817 0.003863 -0.015398 -0.021337 0.026595 0.003090 0.000079 0.003971 -0.004857 0.002176 -0.004959 -0.001150 0.006109 1.679961 1.460090 0.031881 -0.007521 1.618171 0.187832 1.961622 -0.000011 10 H 7.839793 1.324977 14.127852 0.095109 1.182123 0.99625320E+01 0.10256900E+03 1.807871 1.809148 -0.809273 2.475229 0.997719 3.621786 10.139275 0.482892 1.231997 -0.720928 0.006664 0.023767 0.024145 0.034529 -0.003671 -0.000426 0.005203 -0.004493 0.004122 -0.005942 -0.001579 0.007522 1.823645 1.685085 0.033369 -0.069323 1.678976 0.083836 2.106874 -0.000005 11 H -0.333988 13.356596 14.179782 0.104816 1.146680 0.89029334E+01 0.89886441E+02 1.823037 1.750680 -0.914590 2.429608 0.996409 3.681163 10.495188 0.469930 1.290956 -0.706468 -0.003076 -0.014063 0.023202 0.027305 -0.001181 0.001148 -0.006004 -0.000124 0.010251 -0.005664 -0.002012 0.007676 1.869130 1.617351 0.028353 -0.031604 1.701980 -0.493794 2.288058 -0.000004 12 H -0.235735 13.370470 12.614263 0.121449 1.145926 0.92823166E+01 0.93333213E+02 1.739018 1.724999 -0.766264 2.514199 0.998863 3.356351 9.106759 0.506727 1.202133 -0.729700 -0.000101 -0.013624 -0.026207 0.029537 0.002618 0.001792 0.007505 -0.003427 0.010032 -0.006346 -0.003719 0.010065 1.740639 1.602183 -0.053576 -0.086222 1.694631 0.319066 1.925102 -0.000009 13 H 0.726123 1.558061 14.300441 0.084367 1.276919 0.10834127E+02 0.11464968E+03 1.932312 1.907153 -1.238639 2.269227 0.993135 3.986704 11.558380 0.459747 1.258950 -0.712387 -0.012602 0.020930 0.026013 0.035687 0.000014 -0.003585 0.003067 -0.009423 -0.007869 -0.006962 -0.000161 0.007123 1.961099 1.787198 -0.045507 0.048202 1.745252 0.136576 2.350848 -0.000002 14 H 1.893753 9.555093 10.514177 0.115014 1.067604 0.80798853E+01 0.77793113E+02 1.599783 1.562943 -0.584790 2.589429 0.999964 3.151621 8.133130 0.561123 1.133737 -0.746940 -0.018927 0.019235 -0.001437 0.027024 -0.002858 0.001922 0.000896 -0.001283 -0.017117 -0.006398 0.000593 0.005805 1.610034 1.794487 -0.344478 0.047362 1.693300 0.084672 1.342314 -0.000013 15 H 2.486424 8.421579 11.424469 0.124224 1.181472 0.97596574E+01 0.99306299E+02 1.768857 1.764227 -0.887271 2.458097 0.997708 3.397039 9.252445 0.503336 1.195929 -0.731119 -0.001086 -0.016446 0.024265 0.029334 0.001666 -0.002068 -0.005218 -0.000496 0.008190 -0.004769 -0.002399 0.007167 1.759836 1.560963 0.105910 -0.077775 1.695348 -0.145319 2.023198 -0.000010 16 H 4.074645 10.197463 9.842149 0.103535 1.191956 0.98148818E+01 0.99259105E+02 1.731564 1.730106 -0.691840 2.538096 0.999402 3.333616 8.832083 0.529577 1.143646 -0.744923 0.005783 0.016791 -0.030503 0.035296 -0.000013 0.000424 -0.006760 0.000192 -0.000088 -0.006828 0.000108 0.006720 1.728679 1.492789 0.037616 -0.016228 1.767798 -0.113021 1.925452 -0.000006 17 H 5.972823 9.230439 10.766187 0.127184 1.144663 0.89207180E+01 0.88656677E+02 1.716922 1.674177 -0.928296 2.438166 0.997843 3.336246 8.948646 0.523071 1.178241 -0.734646 0.025915 0.017055 -0.003490 0.031219 0.006474 0.001119 -0.001729 0.002666 -0.011725 -0.006364 -0.002204 0.008568 1.728612 2.073132 0.290709 -0.009868 1.694357 0.135392 1.418347 -0.000009 18 H 5.094800 8.250927 11.626077 0.117405 1.128910 0.92020805E+01 0.91900994E+02 1.697234 1.700120 -0.609590 2.581021 0.999937 3.249951 8.656802 0.520676 1.177888 -0.736817 -0.003864 -0.015398 0.021336 0.026594 -0.003090 0.000079 -0.003971 -0.004857 0.002176 -0.004959 -0.001149 0.006109 1.679972 1.460098 -0.031881 -0.007522 1.618181 -0.187834 1.961636 -0.000012 19 H 5.150973 8.262027 8.782179 0.095107 1.182124 0.99625417E+01 0.10256913E+03 1.807873 1.809150 -0.809278 2.475226 0.997719 3.621786 10.139279 0.482891 1.231999 -0.720928 -0.006663 0.023766 -0.024146 0.034529 0.003670 -0.000425 -0.005203 -0.004493 0.004122 -0.005942 -0.001579 0.007522 1.823647 1.685087 -0.033369 -0.069323 1.678977 -0.083835 2.106877 -0.000003 20 H 3.761655 6.419546 8.730249 0.104817 1.146672 0.89028577E+01 0.89885510E+02 1.823031 1.750674 -0.914589 2.429610 0.996409 3.681152 10.495156 0.469930 1.290959 -0.706468 0.003076 -0.014063 -0.023202 0.027305 0.001181 0.001148 0.006005 -0.000123 0.010251 -0.005664 -0.002012 0.007676 1.869124 1.617346 -0.028353 -0.031605 1.701974 0.493791 2.288051 -0.000005 21 H 3.663402 6.433420 10.295768 0.121446 1.145947 0.92825557E+01 0.93336284E+02 1.739045 1.725025 -0.766280 2.514190 0.998863 3.356389 9.106916 0.506720 1.202139 -0.729699 0.000100 -0.013623 0.026206 0.029536 -0.002618 0.001792 -0.007504 -0.003427 0.010031 -0.006346 -0.003719 0.010065 1.740666 1.602209 0.053577 -0.086223 1.694657 -0.319074 1.925133 -0.000008 22 H 2.701543 8.495111 8.609590 0.084364 1.276921 0.10834142E+02 0.11464982E+03 1.932310 1.907151 -1.238643 2.269224 0.993135 3.986708 11.558374 0.459748 1.258946 -0.712387 0.012601 0.020929 -0.026013 0.035686 -0.000014 -0.003585 -0.003067 -0.009423 -0.007868 -0.006962 -0.000161 0.007123 1.961097 1.787196 0.045506 0.048203 1.745250 -0.136576 2.350846 -0.000003 23 H 7.126598 11.256057 2.877500 0.115017 1.067596 0.80798189E+01 0.77792352E+02 1.599779 1.562940 -0.584790 2.589431 0.999964 3.151606 8.133098 0.561121 1.133742 -0.746938 -0.018926 -0.019237 -0.001436 0.027025 0.002858 0.001922 -0.000896 -0.001283 -0.017117 -0.006398 0.000592 0.005806 1.610030 1.794483 0.344477 0.047362 1.693297 -0.084672 1.342311 -0.000012 24 H 7.719269 12.389571 3.787792 0.124228 1.181465 0.97595869E+01 0.99305438E+02 1.768853 1.764223 -0.887264 2.458101 0.997708 3.397026 9.252414 0.503336 1.195932 -0.731119 -0.001086 0.016446 0.024266 0.029334 -0.001666 -0.002068 0.005219 -0.000496 0.008189 -0.004769 -0.002399 0.007168 1.759832 1.560959 -0.105910 -0.077775 1.695344 0.145319 2.023193 -0.000008 25 H 9.307490 10.613687 2.205472 0.103532 1.191964 0.98149673E+01 0.99260209E+02 1.731574 1.730116 -0.691847 2.538092 0.999402 3.333625 8.832124 0.529574 1.143649 -0.744922 0.005783 -0.016792 -0.030502 0.035295 0.000013 0.000424 0.006761 0.000192 -0.000089 -0.006828 0.000108 0.006720 1.728690 1.492797 -0.037617 -0.016229 1.767808 0.113022 1.925465 -0.000010 26 H 1.642568 11.580711 3.129510 0.127186 1.144660 0.89206955E+01 0.88656450E+02 1.716924 1.674179 -0.928292 2.438169 0.997844 3.336240 8.948647 0.523068 1.178247 -0.734645 0.025915 -0.017055 -0.003488 0.031219 -0.006474 0.001119 0.001729 0.002667 -0.011724 -0.006364 -0.002204 0.008568 1.728614 2.073135 -0.290710 -0.009867 1.694359 -0.135392 1.418348 -0.000007 27 H 0.764544 12.560223 3.989400 0.117407 1.128903 0.92020100E+01 0.91900150E+02 1.697231 1.700116 -0.609593 2.581021 0.999937 3.249938 8.656772 0.520675 1.177893 -0.736816 -0.003863 0.015398 0.021337 0.026595 0.003090 0.000079 0.003971 -0.004857 0.002177 -0.004959 -0.001150 0.006108 1.679968 1.460096 0.031881 -0.007522 1.618178 0.187834 1.961632 -0.000010 28 H 0.820718 12.549123 1.145502 0.095106 1.182133 0.99626405E+01 0.10257038E+03 1.807880 1.809157 -0.809280 2.475224 0.997719 3.621801 10.139325 0.482891 1.231996 -0.720928 -0.006664 -0.023766 -0.024145 0.034529 -0.003671 -0.000426 0.005203 -0.004493 0.004122 -0.005942 -0.001580 0.007522 1.823654 1.685093 0.033369 -0.069324 1.678984 0.083837 2.106886 -0.000006 29 H 8.994499 0.517504 1.093572 0.104815 1.146681 0.89029456E+01 0.89886609E+02 1.823039 1.750682 -0.914588 2.429609 0.996409 3.681168 10.495210 0.469930 1.290958 -0.706468 0.003076 0.014063 -0.023201 0.027304 -0.001181 0.001148 -0.006004 -0.000124 0.010251 -0.005664 -0.002012 0.007676 1.869132 1.617353 0.028353 -0.031604 1.701982 -0.493795 2.288061 -0.000003 30 H 8.896246 0.503630 2.659091 0.121450 1.145926 0.92823343E+01 0.93333558E+02 1.739029 1.725010 -0.766264 2.514200 0.998863 3.356352 9.106809 0.506720 1.202146 -0.729697 0.000101 0.013624 0.026207 0.029537 0.002618 0.001791 0.007505 -0.003427 0.010031 -0.006346 -0.003719 0.010065 1.740650 1.602194 -0.053576 -0.086222 1.694642 0.319069 1.925115 -0.000007 31 H 7.934388 12.316039 0.972913 0.084366 1.276924 0.10834172E+02 0.11465021E+03 1.932312 1.907153 -1.238643 2.269224 0.993135 3.986707 11.558370 0.459749 1.258945 -0.712388 0.012602 -0.020930 -0.026012 0.035686 0.000014 -0.003585 0.003067 -0.009423 -0.007869 -0.006962 -0.000161 0.007123 1.961099 1.787198 -0.045507 0.048203 1.745252 0.136576 2.350848 -0.000002 32 H 6.766758 4.319007 4.759177 0.115008 1.067612 0.80799693E+01 0.77794181E+02 1.599798 1.562957 -0.584788 2.589430 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0.127182 1.144673 0.89208384E+01 0.88658325E+02 1.716947 1.674200 -0.928295 2.438167 0.997843 3.336265 8.948770 0.523061 1.178258 -0.734642 -0.025915 -0.017055 0.003490 0.031219 0.006474 0.001119 -0.001729 0.002667 -0.011724 -0.006364 -0.002204 0.008568 1.728637 2.073165 0.290716 -0.009868 1.694382 0.135395 1.418364 -0.000009 36 H 3.565711 5.623173 3.647277 0.117404 1.128912 0.92021100E+01 0.91901375E+02 1.697238 1.700123 -0.609588 2.581021 0.999937 3.249957 8.656826 0.520675 1.177890 -0.736817 0.003863 0.015399 -0.021336 0.026594 -0.003090 0.000079 -0.003971 -0.004857 0.002176 -0.004959 -0.001150 0.006109 1.679975 1.460101 -0.031881 -0.007522 1.618185 -0.187836 1.961641 -0.000011 37 H 3.509538 5.612073 6.491175 0.095103 1.182124 0.99625580E+01 0.10256937E+03 1.807877 1.809154 -0.809281 2.475225 0.997719 3.621792 10.139308 0.482890 1.232002 -0.720927 0.006664 -0.023766 0.024145 0.034529 0.003670 -0.000426 -0.005203 -0.004493 0.004123 -0.005942 -0.001579 0.007521 1.823651 1.685091 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1.030846 13.480262 -0.113467 31.183169 0.43896087E+03 0.10362214E+05 8.777888 6.996303 -0.387898 1.891717 0.997224 28.259767 81.855797 0.620493 0.418160 -1.061310 -0.078076 0.010724 -0.067086 0.103496 0.018918 0.000294 -0.008286 -0.006321 0.014307 -0.022736 0.003247 0.019490 10.748951 14.203999 -1.929013 2.195634 9.101861 -2.802558 8.940992 -0.000011 47 C 2.130457 0.270545 13.564266 0.681809 22.059430 0.23230690E+03 0.47423380E+04 7.455230 5.523094 -0.173664 2.024299 0.999135 21.395534 60.288852 0.609315 0.492418 -1.004847 0.062789 -0.005599 0.004183 0.063177 0.091493 -0.046507 -0.071389 -0.037124 0.056601 -0.103788 -0.038455 0.142242 9.086835 12.644374 -3.494966 2.261803 6.968264 1.048565 7.647867 0.000018 48 C -0.618813 3.679411 11.070127 0.644817 23.275669 0.24823944E+03 0.51239124E+04 7.652142 5.630916 -0.148046 2.021835 0.999373 21.677185 60.321494 0.619522 0.478981 -1.017432 0.014808 0.025124 -0.022917 0.037091 0.070807 0.028655 0.067958 0.066898 -0.211340 -0.112277 -0.020277 0.132554 9.644560 6.046620 -1.792577 -0.417449 12.042611 -5.931938 10.844450 0.000009 49 C 6.672068 13.752008 13.400841 0.637577 21.070260 0.24332462E+03 0.50026394E+04 7.134168 5.581558 0.028947 2.083091 0.999410 21.633640 60.286623 0.620493 0.480127 -1.015764 -0.022860 -0.030034 -0.028711 0.047423 -0.041175 0.002365 0.045025 -0.026621 0.358940 -0.106885 -0.024491 0.131376 8.360066 12.311614 2.631374 -0.293281 8.236397 -1.277837 4.532188 -0.000011 50 C 2.619229 8.918271 10.601235 -0.219852 26.978432 0.41497495E+03 0.96724796E+04 7.923363 6.788029 -0.081780 1.965359 0.998532 29.355302 84.867198 0.631093 0.416387 -1.060996 0.070576 -0.012314 -0.048942 0.086764 0.002220 -0.002121 0.026392 0.009479 -0.040349 -0.033434 0.011643 0.021790 9.060054 9.005813 1.861141 1.407278 9.509529 3.606259 8.664821 -0.000005 51 C 3.970530 9.675797 10.665383 -0.088683 30.029725 0.41507742E+03 0.95995442E+04 8.456662 6.731184 -0.197086 1.962401 0.997916 26.985768 75.738288 0.646993 0.409341 -1.073959 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0.99772917E+04 7.908302 6.897267 -0.239474 1.912549 0.998024 29.941270 88.076254 0.618887 0.420662 -1.054185 0.016577 0.092196 0.010041 0.094211 -0.015204 0.007490 0.010730 0.008246 -0.062563 -0.028299 0.002111 0.026188 8.884658 12.778931 -0.452159 0.122872 7.052138 0.937018 6.822904 -0.000004 55 C 2.602390 7.967896 9.429769 -0.113469 31.183222 0.43896164E+03 0.10362239E+05 8.777907 6.996315 -0.387910 1.891713 0.997224 28.259811 81.856012 0.620491 0.418161 -1.061309 0.078076 0.010721 0.067084 0.103494 -0.018918 0.000296 0.008289 -0.006327 0.014316 -0.022739 0.003249 0.019490 10.748979 14.204048 1.929012 2.195644 9.101879 2.802562 8.941009 -0.000006 56 C 1.297209 7.207595 9.345765 0.681814 22.059398 0.23230648E+03 0.47423283E+04 7.455226 5.523090 -0.173669 2.024297 0.999135 21.395531 60.288863 0.609315 0.492418 -1.004847 -0.062780 -0.005610 -0.004191 0.063169 -0.091491 -0.046507 0.071388 -0.037124 0.056595 -0.103785 -0.038456 0.142241 9.086832 12.644379 3.494963 2.261806 6.968254 -1.048562 7.647863 -0.000020 57 C 4.046480 10.616461 11.839904 0.644830 23.275549 0.24823795E+03 0.51238764E+04 7.652129 5.630908 -0.148065 2.021830 0.999373 21.677129 60.321394 0.619520 0.478983 -1.017431 -0.014796 0.025115 0.022924 0.037084 -0.070804 0.028652 -0.067960 0.066895 -0.211344 -0.112280 -0.020272 0.132551 9.644539 6.046615 1.792578 -0.417451 12.042595 5.931914 10.844407 -0.000000 58 C 6.318699 6.814958 9.509190 0.637576 21.070272 0.24332482E+03 0.50026454E+04 7.134174 5.581562 0.028939 2.083089 0.999410 21.633663 60.286733 0.620492 0.480127 -1.015763 0.022861 -0.030031 0.028702 0.047416 0.041173 0.002364 -0.045024 -0.026618 0.358937 -0.106881 -0.024493 0.131374 8.360076 12.311645 -2.631378 -0.293284 8.236394 1.277838 4.532191 -0.000002 59 C 7.852074 11.892879 2.964558 -0.219853 26.978389 0.41497397E+03 0.96724510E+04 7.923357 6.788023 -0.081770 1.965364 0.998532 29.355246 84.867005 0.631093 0.416387 -1.060996 0.070578 0.012312 -0.048942 0.086765 -0.002219 -0.002123 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8.360070 12.311621 2.631379 -0.293282 8.236400 -1.277837 4.532188 0.000002 68 C 6.041282 4.955829 4.672119 -0.219847 26.978250 0.41497156E+03 0.96723843E+04 7.923337 6.788008 -0.081775 1.965363 0.998532 29.355191 84.866903 0.631093 0.416387 -1.060995 -0.070578 0.012315 0.048946 0.086768 0.002220 -0.002123 0.026392 0.009479 -0.040348 -0.033434 0.011644 0.021790 9.060021 9.005784 1.861124 1.407261 9.509496 3.606231 8.664783 -0.000017 69 C 4.689981 4.198303 4.607971 -0.088681 30.029538 0.41507469E+03 0.95994639E+04 8.456611 6.731151 -0.197077 1.962405 0.997916 26.985687 75.737958 0.646996 0.409339 -1.073960 0.004903 0.092011 0.010682 0.092758 0.003423 -0.005832 -0.011564 0.020190 -0.108989 -0.039510 0.009733 0.029777 10.489700 8.950606 0.622355 0.872623 12.667785 5.354700 9.850707 -0.000002 70 C 3.517891 5.144516 4.488839 -0.220050 26.374903 0.41974038E+03 0.98123414E+04 7.797949 6.833458 -0.094779 1.961664 0.997892 29.470419 85.348519 0.628033 0.417188 -1.060397 0.064041 0.013647 0.064363 0.091815 -0.016129 0.009068 0.016395 -0.004093 -0.045716 -0.030325 0.005172 0.025153 8.698030 8.411323 -1.765224 -0.600144 9.670972 3.170573 8.011795 -0.000013 71 C 3.548588 6.165650 5.684742 -0.101685 30.788338 0.43435887E+03 0.10179995E+05 8.618470 6.912313 -0.190537 1.961642 0.997670 27.507255 78.214077 0.633546 0.412505 -1.069804 0.070277 -0.013724 -0.063162 0.095481 0.025057 0.007410 0.011084 -0.016640 -0.003707 -0.025795 -0.006518 0.032313 10.444862 14.215738 -2.616744 -1.056859 9.243251 2.765516 7.875596 -0.000015 72 C 4.889603 6.878779 5.761109 -0.215459 26.662637 0.42408353E+03 0.99772858E+04 7.908294 6.897259 -0.239468 1.912550 0.998024 29.941293 88.076319 0.618888 0.420662 -1.054185 -0.016579 -0.092196 -0.010042 0.094212 -0.015205 0.007489 0.010730 0.008244 -0.062562 -0.028299 0.002110 0.026189 8.884649 12.778907 -0.452155 0.122871 7.052136 0.937020 6.822904 -0.000004 73 C 6.058121 5.906204 5.843585 -0.113465 31.183072 0.43895934E+03 0.10362168E+05 8.777871 6.996291 -0.387894 1.891719 0.997224 28.259704 81.855560 0.620493 0.418160 -1.061310 -0.078076 -0.010726 -0.067087 0.103497 -0.018917 0.000295 0.008287 -0.006324 0.014310 -0.022737 0.003248 0.019489 10.748929 14.203973 1.928992 2.195621 9.101845 2.802546 8.940969 -0.000005 74 C 7.363302 6.666505 5.927589 0.681808 22.059452 0.23230724E+03 0.47423461E+04 7.455227 5.523091 -0.173655 2.024301 0.999135 21.395562 60.288906 0.609316 0.492417 -1.004848 0.062781 0.005608 0.004189 0.063170 -0.091492 -0.046507 0.071387 -0.037125 0.056599 -0.103787 -0.038454 0.142240 9.086832 12.644377 3.494960 2.261807 6.968254 -1.048564 7.647865 0.000014 75 C 4.614031 3.257639 3.433450 0.644826 23.275571 0.24823836E+03 0.51238871E+04 7.652132 5.630912 -0.148051 2.021833 0.999374 21.677164 60.321514 0.619520 0.478983 -1.017431 0.014802 -0.025119 -0.022921 0.037087 -0.070805 0.028653 -0.067962 0.066900 -0.211346 -0.112282 -0.020272 0.132554 9.644540 6.046616 1.792575 -0.417452 12.042587 5.931916 10.844417 0.000008 76 C 2.341812 7.059142 5.764164 0.637578 21.070247 0.24332456E+03 0.50026386E+04 7.134166 5.581557 0.028950 2.083092 0.999410 21.633658 60.286706 0.620493 0.480127 -1.015763 -0.022861 0.030032 -0.028702 0.047417 0.041173 0.002364 -0.045024 -0.026620 0.358931 -0.106881 -0.024491 0.131373 8.360065 12.311624 -2.631373 -0.293282 8.236387 1.277836 4.532185 0.000002 77 O 2.459720 13.259477 12.750196 -0.581017 30.307818 0.45702862E+03 0.10527574E+05 7.612977 6.519375 0.661697 2.265838 0.998096 27.109772 69.281839 0.762468 0.348738 -1.149673 -0.032435 0.034936 -0.057229 0.074483 0.026913 -0.067646 0.016925 -0.106559 0.016569 -0.106035 0.049048 0.056987 8.456797 8.318232 -3.239051 -1.305070 9.349586 3.410467 7.702574 -0.000016 78 O 2.910780 0.520279 14.535651 -0.795377 52.454680 0.79660989E+03 0.21166453E+05 11.200968 8.783982 0.110901 2.014522 0.998621 32.456310 90.225241 0.634651 0.363219 -1.133614 -0.030795 -0.002548 -0.074513 0.080666 0.061307 0.014701 -0.065286 0.038784 0.093883 -0.107907 0.029163 0.078744 13.542343 16.441523 -0.387169 7.039185 7.284362 1.906364 16.901144 -0.000005 79 O 0.054367 3.519859 10.019320 -0.687885 30.716454 0.50484208E+03 0.11950112E+05 7.634167 6.828037 0.523090 2.178948 0.998730 29.326796 76.565552 0.747175 0.346312 -1.148957 0.062314 -0.048273 0.091111 0.120476 0.037844 -0.037955 0.031799 0.065120 0.010124 -0.077498 0.017580 0.059918 8.228320 6.631231 -0.199682 -2.121764 7.494130 -2.545934 10.559599 -0.000030 80 O 8.160796 4.671409 11.155658 -0.646541 32.459591 0.49134264E+03 0.11533469E+05 7.986981 6.736580 0.543435 2.196391 0.998636 28.514085 73.744105 0.753364 0.346358 -1.150767 -0.008039 -0.003797 0.080560 0.081049 -0.020353 0.034110 0.032973 0.004531 -0.296126 -0.114400 0.044464 0.069936 9.188409 7.766372 -3.944904 0.858263 12.662253 -3.340514 7.136603 -0.000024 81 O 6.780898 12.565772 13.727691 -0.631918 28.094199 0.47722719E+03 0.11133641E+05 7.181006 6.670132 0.684314 2.251863 0.998299 28.154754 72.866104 0.750964 0.349603 -1.146763 0.082815 0.024180 -0.046409 0.097963 -0.021142 0.001162 0.012272 -0.120713 0.206880 -0.098494 0.026168 0.072326 7.465502 7.113799 1.151216 0.167860 9.371768 -0.914907 5.910939 -0.000006 82 O 5.520785 0.403736 13.188541 -0.655636 34.194940 0.55116749E+03 0.13310185E+05 8.286033 7.189960 0.476136 2.171082 0.998058 28.980377 75.935543 0.721116 0.351723 -1.146749 0.036486 0.048240 -0.057804 0.083664 -0.063316 0.014728 0.013073 0.128922 0.084217 -0.106717 0.028830 0.077887 9.264047 15.456984 -0.397281 0.151776 6.616005 -0.639693 5.719153 -0.000011 83 O 0.967946 6.322427 10.159835 -0.581035 30.308404 0.45703971E+03 0.10527894E+05 7.613070 6.519450 0.661705 2.265833 0.998096 27.110081 69.282863 0.762464 0.348738 -1.149673 0.032434 0.034937 0.057220 0.074476 -0.026913 -0.067649 -0.016922 -0.106556 0.016572 -0.106036 0.049051 0.056985 8.456905 8.318362 3.239107 -1.305082 9.349692 -3.410505 7.702660 -0.000011 84 O 0.516886 7.457329 8.374380 -0.795381 52.454518 0.79660669E+03 0.21166340E+05 11.200927 8.783950 0.110922 2.014528 0.998621 32.456266 90.224954 0.634654 0.363218 -1.133615 0.030793 -0.002550 0.074512 0.080665 -0.061311 0.014702 0.065286 0.038788 0.093868 -0.107910 0.029167 0.078743 13.542292 16.441441 0.387163 7.039148 7.284342 -1.906375 16.901094 -0.000013 85 O 3.373299 10.456909 12.890711 -0.687894 30.716768 0.50484891E+03 0.11950314E+05 7.634211 6.828076 0.523070 2.178937 0.998730 29.327030 76.566288 0.747174 0.346311 -1.148958 -0.062309 -0.048283 -0.091115 0.120481 -0.037842 -0.037955 -0.031796 0.065115 0.010100 -0.077494 0.017575 0.059918 8.228367 6.631271 0.199679 -2.121784 7.494169 2.545951 10.559660 -0.000045 86 O 4.829970 11.608459 11.754373 -0.646546 32.459615 0.49134292E+03 0.11533476E+05 7.986981 6.736577 0.543450 2.196395 0.998636 28.514125 73.744190 0.753365 0.346358 -1.150768 0.008044 -0.003803 -0.080563 0.081052 0.020350 0.034108 -0.032973 0.004530 -0.296117 -0.114396 0.044464 0.069932 9.188410 7.766373 3.944913 0.858263 12.662265 3.340506 7.136591 -0.000023 87 O 6.209868 5.628722 9.182340 -0.631922 28.094305 0.47722965E+03 0.11133714E+05 7.181029 6.670153 0.684314 2.251863 0.998299 28.154773 72.866224 0.750962 0.349603 -1.146763 -0.082809 0.024185 0.046398 0.097954 0.021141 0.001160 -0.012271 -0.120708 0.206876 -0.098490 0.026165 0.072325 7.465525 7.113838 -1.151220 0.167861 9.371785 0.914912 5.910953 -0.000017 88 O 7.469982 7.340786 9.721490 -0.655641 34.195126 0.55117116E+03 0.13310296E+05 8.286063 7.189983 0.476129 2.171079 0.998058 28.980460 75.935843 0.721115 0.351723 -1.146749 -0.036484 0.048237 0.057794 0.083654 0.063316 0.014729 -0.013073 0.128923 0.084217 -0.106717 0.028830 0.077888 9.264086 15.457064 0.397273 0.151771 6.616026 0.639697 5.719167 -0.000016 89 O 6.200791 0.614623 2.523158 -0.581016 30.307771 0.45702775E+03 0.10527548E+05 7.612965 6.519365 0.661706 2.265841 0.998096 27.109761 69.281767 0.762469 0.348738 -1.149673 0.032438 -0.034934 0.057229 0.074484 0.026916 -0.067646 0.016925 -0.106559 0.016578 -0.106037 0.049050 0.056987 8.456782 8.318222 -3.239047 -1.305068 9.349570 3.410458 7.702556 -0.000012 90 O 5.749731 13.353821 0.737703 -0.795380 52.454798 0.79661242E+03 0.21166536E+05 11.200978 8.783991 0.110907 2.014523 0.998621 32.456384 90.225463 0.634652 0.363219 -1.133614 0.030792 0.002546 0.074514 0.080666 0.061311 0.014704 -0.065285 0.038786 0.093868 -0.107909 0.029168 0.078742 13.542354 16.441546 -0.387175 7.039189 7.284369 1.906361 16.901147 -0.000004 91 O 8.606144 10.354241 5.254034 -0.687894 30.716678 0.50484679E+03 0.11950249E+05 7.634188 6.828056 0.523085 2.178942 0.998730 29.326999 76.566120 0.747176 0.346311 -1.148959 -0.062308 0.048276 -0.091111 0.120474 0.037844 -0.037955 0.031796 0.065119 0.010119 -0.077496 0.017577 0.059919 8.228343 6.631249 -0.199681 -2.121772 7.494155 -2.545945 10.559626 -0.000036 92 O 0.499715 9.202691 4.117696 -0.646543 32.459741 0.49134526E+03 0.11533548E+05 7.987014 6.736604 0.543428 2.196388 0.998636 28.514114 73.744272 0.753362 0.346359 -1.150766 0.008042 0.003799 -0.080554 0.081044 -0.020352 0.034112 0.032972 0.004527 -0.296124 -0.114399 0.044465 0.069934 9.188452 7.766404 -3.944927 0.858268 12.662320 -3.340534 7.136631 -0.000020 93 O 1.879613 1.308328 1.545663 -0.631916 28.094339 0.47723030E+03 0.11133735E+05 7.181045 6.670167 0.684316 2.251865 0.998299 28.154741 72.866212 0.750959 0.349604 -1.146762 -0.082811 -0.024182 0.046408 0.097959 -0.021141 0.001160 0.012273 -0.120707 0.206876 -0.098490 0.026164 0.072326 7.465544 7.113847 1.151229 0.167861 9.371818 -0.914912 5.910968 -0.000011 94 O 3.139726 13.470364 2.084813 -0.655635 34.194933 0.55116733E+03 0.13310180E+05 8.286034 7.189960 0.476136 2.171083 0.998058 28.980363 75.935511 0.721116 0.351723 -1.146749 -0.036485 -0.048236 0.057801 0.083659 -0.063316 0.014727 0.013072 0.128921 0.084214 -0.106716 0.028829 0.077887 9.264048 15.456986 -0.397280 0.151776 6.616007 -0.639694 5.719150 -0.000013 95 O 7.692565 7.551673 5.113519 -0.581034 30.308509 0.45704161E+03 0.10527951E+05 7.613096 6.519471 0.661695 2.265830 0.998096 27.110090 69.282968 0.762461 0.348739 -1.149672 -0.032432 -0.034940 -0.057223 0.074479 -0.026912 -0.067649 -0.016924 -0.106553 0.016568 -0.106035 0.049051 0.056984 8.456936 8.318394 3.239122 -1.305087 9.349728 -3.410519 7.702685 -0.000017 96 O 8.143625 6.416771 6.898974 -0.795374 52.454156 0.79659946E+03 0.21166104E+05 11.200896 8.783926 0.110904 2.014526 0.998621 32.456065 90.224363 0.634653 0.363219 -1.133614 -0.030795 0.002544 -0.074509 0.080662 -0.061311 0.014703 0.065280 0.038786 0.093873 -0.107906 0.029168 0.078738 13.542253 16.441385 0.387153 7.039130 7.284322 -1.906375 16.901053 -0.000014 97 O 5.287212 3.417191 2.382643 -0.687896 30.717009 0.50485392E+03 0.11950463E+05 7.634255 6.828114 0.523077 2.178938 0.998730 29.327121 76.566658 0.747171 0.346312 -1.148957 0.062316 0.048284 0.091116 0.120485 -0.037842 -0.037956 -0.031799 0.065119 0.010104 -0.077497 0.017578 0.059919 8.228417 6.631309 0.199684 -2.121795 7.494218 2.545973 10.559723 -0.000031 98 O 3.830541 2.265641 3.518981 -0.646542 32.459693 0.49134436E+03 0.11533521E+05 7.987006 6.736598 0.543442 2.196394 0.998636 28.514088 73.744189 0.753362 0.346359 -1.150766 -0.008044 0.003801 0.080565 0.081055 0.020351 0.034110 -0.032972 0.004531 -0.296115 -0.114396 0.044463 0.069933 9.188439 7.766397 3.944926 0.858267 12.662303 3.340522 7.136616 -0.000017 99 O 2.450643 8.245378 6.091014 -0.631925 28.094440 0.47723266E+03 0.11133802E+05 7.181053 6.670175 0.684308 2.251859 0.998299 28.154852 72.866504 0.750961 0.349603 -1.146763 0.082809 -0.024187 -0.046401 0.097957 0.021141 0.001161 -0.012274 -0.120705 0.206876 -0.098489 0.026163 0.072326 7.465551 7.113864 -1.151226 0.167862 9.371819 0.914914 5.910971 -0.000015 100 O 1.190529 6.533314 5.551864 -0.655640 34.195172 0.55117206E+03 0.13310326E+05 8.286081 7.189999 0.476139 2.171083 0.998058 28.980420 75.935797 0.721112 0.351724 -1.146748 0.036483 -0.048238 -0.057794 0.083655 0.063316 0.014728 -0.013074 0.128923 0.084213 -0.106717 0.028829 0.077888 9.264106 15.457098 0.397272 0.151770 6.616042 0.639700 5.719179 -0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.001080 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= 143272 The rms potential error without charges in kcal/mol is= 7.76093 The rms potential error with partial charges in kcal/mol is= 1.17446 The RRMSE value at monopole order= 0.15133 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.17981 The RRMSE value at monopole order with cloud penetration is= 0.15202 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34285 The RRMSE value at dipole order= 0.04418 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33648 The RRMSE value at dipole order with cloud penetration= 0.04336 ****************************************************** 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.