212 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 18.479700 0.000000 0.000000 }, { 6.210133 17.404987 0.000000 }, { 1.177313 0.829941 18.576236 }] Eu 20.664822 9.964940 10.543129 1.371497 Eu 7.180148 0.584692 9.662615 1.368197 Eu 10.125941 2.535603 17.321225 1.371498 Eu 23.492213 12.083809 18.201739 1.368195 Eu 5.202324 8.269988 8.033107 1.371498 Eu 18.686998 17.650236 8.913621 1.368197 Eu 15.741205 15.699325 1.255011 1.371498 Eu 2.374933 6.151119 0.374497 1.368197 H 17.810442 13.785157 9.397718 0.130002 H 13.903305 14.227708 10.226218 0.125510 H 15.779128 10.821194 11.153172 0.132566 H 5.015098 10.385062 13.662822 0.127551 H 8.120286 9.997275 11.138311 0.130628 H 8.671597 11.524494 14.779253 0.122377 H 4.741079 5.033130 9.886273 0.132663 H 19.779199 5.517276 11.879503 0.135969 H 3.190752 1.973130 11.985387 0.138820 H 7.487114 6.507773 18.466636 0.130002 H 8.383299 10.336405 17.638136 0.125510 H 10.961329 7.424908 16.711182 0.132567 H 14.989367 17.416378 14.201532 0.127551 H 14.311098 14.361460 16.726043 0.130628 H 12.687428 14.355436 13.085101 0.122377 H 20.122134 15.875936 17.978081 0.132663 H 14.612560 1.875077 15.984851 0.135969 H 23.525165 16.307783 15.878967 0.138820 H 8.056704 4.449771 9.178518 0.130001 H 11.963841 4.007220 8.350018 0.125509 H 10.088018 7.413734 7.423064 0.132567 H 20.852048 7.849866 4.913414 0.127551 H 17.746860 8.237653 7.437925 0.130628 H 17.195549 6.710434 3.796983 0.122376 H 21.126067 13.201798 8.689963 0.132663 H 6.087947 12.717652 6.696733 0.135969 H 22.676394 16.261798 6.590849 0.138820 H 18.380032 11.727155 0.109600 0.130001 H 17.483847 7.898523 0.938100 0.125510 H 14.905817 10.810020 1.865054 0.132567 H 10.877779 0.818550 4.374704 0.127551 H 11.556048 3.873468 1.850193 0.130628 H 13.179718 3.879492 5.491135 0.122376 H 5.745012 2.358992 0.598155 0.132663 H 11.254586 16.359851 2.591385 0.135969 H 2.341981 1.927145 2.697269 0.138820 C 15.943278 15.637118 9.204525 0.641024 C 15.865930 14.251214 9.700510 -0.029297 C 17.005708 13.444536 9.720944 -0.093001 C 16.966509 12.166294 10.211357 -0.005855 C 18.200073 11.331933 10.235506 0.561415 C 14.676080 13.709455 10.235506 -0.133744 C 14.621868 12.472738 10.759356 0.133901 C 15.795681 11.669208 10.772359 -0.134400 C 13.403687 12.012618 11.329646 -0.014936 C 12.320931 11.707891 11.755042 -0.023930 C 5.503344 9.494273 11.177321 0.626576 C 6.390475 10.049305 12.186011 -0.020276 C 5.917917 10.476965 13.460341 -0.095879 C 6.753371 11.016411 14.392868 -0.003835 C 6.219467 11.447722 15.748933 0.578700 C 7.762384 10.263455 11.953808 -0.129433 C 8.596157 10.851219 12.877047 0.144961 C 8.104443 11.187212 14.125370 -0.139166 C 9.950031 11.120397 12.551963 -0.026416 C 11.090440 11.398025 12.182296 -0.019848 C 21.361193 6.908672 10.376685 0.617191 C 2.982247 5.481572 10.807654 -0.009872 C 4.055696 4.675033 10.402692 -0.088305 C 4.083217 3.344818 10.781647 -0.009574 C 5.185806 2.451999 10.354394 0.598657 C 20.482070 4.975798 11.602717 -0.140215 C 2.059820 3.627600 12.007679 0.145566 C 3.117895 2.838883 11.651015 -0.150665 C 19.486066 3.075169 12.888193 -0.053083 C 18.675039 2.537310 13.510496 -0.010850 C 5.193006 8.058763 0.083593 0.641022 C 7.701617 8.495818 18.163844 -0.029296 C 8.078357 7.151240 18.143410 -0.093000 C 9.295434 6.758603 17.652997 -0.005855 C 9.666730 5.316392 17.628848 0.561416 C 8.611721 9.434412 17.628848 -0.133744 C 9.794732 9.069869 17.104998 0.133901 C 10.157069 7.694295 17.091995 -0.134399 C 10.637465 10.062582 16.534708 -0.014936 C 11.288332 10.979965 16.109312 -0.023931 C 15.664275 16.657175 16.687033 0.626576 C 14.843400 16.008156 15.678343 -0.020277 C 14.599415 16.596947 14.404013 -0.095878 C 13.810586 15.991363 13.471486 -0.003836 C 13.583777 16.639160 12.115421 0.578702 C 14.180672 14.787998 15.910546 -0.129432 C 13.346899 14.200233 14.987307 0.144961 C 13.195688 14.776262 13.738984 -0.139166 C 12.638404 13.015554 15.312391 -0.026415 C 11.993685 12.034764 15.682058 -0.019848 C 12.770451 0.852667 17.487669 0.617191 C 20.290830 17.683180 17.056700 -0.009872 C 20.689729 16.401120 17.461662 -0.088305 C 21.933335 15.928179 17.082707 -0.009574 C 22.403704 14.589679 17.509960 0.598654 C 14.886346 1.031118 16.261637 -0.140215 C 22.346965 17.928932 15.856675 0.145565 C 22.734245 16.667341 16.213339 -0.150665 C 17.011150 1.330488 14.976161 -0.053085 C 17.790276 1.913600 14.353858 -0.010844 C 9.923868 2.597810 9.371711 0.641024 C 10.001216 3.983714 8.875726 -0.029297 C 8.861438 4.790392 8.855292 -0.093000 C 8.900637 6.068634 8.364879 -0.005855 C 7.667073 6.902995 8.340730 0.561416 C 11.191066 4.525473 8.340730 -0.133744 C 11.245278 5.762190 7.816880 0.133900 C 10.071465 6.565720 7.803877 -0.134399 C 12.463459 6.222310 7.246590 -0.014934 C 13.546215 6.527037 6.821194 -0.023931 C 20.363802 8.740655 7.398915 0.626576 C 19.476671 8.185623 6.390225 -0.020277 C 19.949229 7.757963 5.115895 -0.095877 C 19.113775 7.218517 4.183368 -0.003835 C 19.647679 6.787206 2.827303 0.578697 C 18.104762 7.971473 6.622428 -0.129432 C 17.270989 7.383709 5.699189 0.144961 C 17.762703 7.047716 4.450866 -0.139165 C 15.917115 7.114531 6.024273 -0.026414 C 14.776706 6.836903 6.393940 -0.019847 C 4.505953 11.326256 8.199551 0.617191 C 22.884899 12.753356 7.768582 -0.009872 C 21.811450 13.559895 8.173544 -0.088306 C 21.783929 14.890110 7.794589 -0.009573 C 20.681340 15.782929 8.221842 0.598652 C 5.385076 13.259130 6.973519 -0.140215 C 23.807326 14.607328 6.568557 0.145565 C 22.749251 15.396045 6.925221 -0.150666 C 6.381080 15.159759 5.688043 -0.053084 C 7.192107 15.697618 5.065740 -0.010849 C 20.674140 10.176165 18.492643 0.641023 C 18.165529 9.739110 0.412392 -0.029297 C 17.788789 11.083688 0.432826 -0.093000 C 16.571712 11.476325 0.923239 -0.005855 C 16.200416 12.918536 0.947388 0.561416 C 17.255425 8.800516 0.947388 -0.133744 C 16.072414 9.165059 1.471238 0.133901 C 15.710077 10.540633 1.484241 -0.134399 C 15.229681 8.172346 2.041528 -0.014935 C 14.578814 7.254963 2.466924 -0.023931 C 10.202871 1.577753 1.889203 0.626576 C 11.023746 2.226772 2.897893 -0.020277 C 11.267731 1.637981 4.172223 -0.095877 C 12.056560 2.243565 5.104750 -0.003835 C 12.283369 1.595768 6.460815 0.578700 C 11.686474 3.446930 2.665690 -0.129432 C 12.520247 4.034695 3.588929 0.144961 C 12.671458 3.458666 4.837252 -0.139166 C 13.228742 5.219374 3.263845 -0.026415 C 13.873461 6.200164 2.894178 -0.019847 C 13.096695 17.382261 1.088567 0.617191 C 5.576316 0.551748 1.519536 -0.009872 C 5.177417 1.833808 1.114574 -0.088305 C 3.933811 2.306749 1.493529 -0.009574 C 3.463442 3.645249 1.066276 0.598657 C 10.980800 17.203810 2.314599 -0.140215 C 3.520181 0.305996 2.719561 0.145565 C 3.132901 1.567587 2.362897 -0.150665 C 8.855996 16.904440 3.600075 -0.053085 C 8.076870 16.321328 4.222378 -0.010845 O 14.841501 16.277783 9.130220 -0.618313 O 17.018551 16.072053 8.810709 -0.551687 O 19.241604 11.808218 9.715371 -0.528061 O 18.175529 10.191689 10.737064 -0.532502 O 5.994184 9.113371 10.131479 -0.536536 O 4.262304 9.455752 11.483829 -0.587161 O 6.900393 12.052800 16.514274 -0.522132 O 5.020806 11.113397 16.018288 -0.550297 O 20.476583 7.608632 10.889390 -0.550064 O 3.680594 7.326090 9.512890 -0.584211 O 5.924964 2.712521 9.446016 -0.528713 O 5.423560 1.449761 11.023138 -0.541518 O 4.959854 9.311761 0.157898 -0.618311 O 4.422018 7.192184 0.477409 -0.551686 O 8.868136 4.495488 18.148983 -0.528061 O 10.748910 4.956326 17.127290 -0.532503 O 15.858077 16.066878 17.732875 -0.536536 O 16.117609 17.813096 16.380525 -0.587163 O 12.785062 16.201171 11.350080 -0.522133 O 14.301471 17.655761 11.846066 -0.550299 O 12.408472 1.921053 16.974964 -0.550063 O 18.318902 17.645300 18.351464 -0.584209 O 21.909938 13.981057 18.418338 -0.528711 O 23.267758 14.028949 16.841216 -0.541516 O 11.025645 1.957145 9.446016 -0.618313 O 8.848595 2.162875 9.765527 -0.551687 O 6.625542 6.426710 8.860865 -0.528063 O 7.691617 8.043239 7.839172 -0.532502 O 19.872962 9.121557 8.444757 -0.536535 O 21.604842 8.779176 7.092407 -0.587161 O 18.966753 6.182128 2.061962 -0.522130 O 20.846340 7.121531 2.557948 -0.550297 O 5.390563 10.626296 7.686846 -0.550063 O 22.186552 10.908838 9.063346 -0.584210 O 19.942182 15.522407 9.130220 -0.528711 O 20.443586 16.785167 7.553098 -0.541514 O 20.907292 8.923167 18.418338 -0.618314 O 21.445128 11.042744 18.098827 -0.551687 O 16.999010 13.739440 0.427253 -0.528061 O 15.118236 13.278602 1.448946 -0.532503 O 10.009069 2.168050 0.843361 -0.536536 O 9.749537 0.421832 2.195711 -0.587161 O 13.082084 2.033757 7.226156 -0.522132 O 11.565675 0.579167 6.730170 -0.550301 O 13.458674 16.313875 1.601272 -0.550064 O 7.548244 0.589628 0.224772 -0.584210 O 3.957208 4.253871 0.157898 -0.528713 O 2.599388 4.205979 1.735020 -0.541518 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 20.664822 9.964940 10.543129 1.371497 201.709486 0.49510189E+04 0.19344176E+06 24.066540 20.105865 0.487624 1.852674 0.998994 92.423669 246.930936 0.511998 0.306184 -1.270342 0.012610 -0.013693 0.008723 0.020557 0.068135 -0.031919 0.073377 -0.107340 0.450887 -0.173808 -0.003708 0.177516 29.914422 38.840153 -8.504868 5.783699 27.675662 -1.333423 23.227452 0.010758 2 Eu 7.180148 0.584692 9.662615 1.368197 184.173796 0.45986205E+04 0.17645474E+06 22.615796 19.313718 0.595417 1.887096 0.998916 91.688193 243.066900 0.524765 0.304183 -1.271937 0.023726 -0.001605 0.012816 0.027014 0.114567 0.099976 0.098231 0.004768 0.352759 -0.173385 -0.056830 0.230216 26.761371 27.507482 -9.883396 -2.810287 32.102624 -2.794474 20.674008 0.008851 3 Eu 10.125941 2.535603 17.321225 1.371498 201.709371 0.49510138E+04 0.19344151E+06 24.066530 20.105853 0.487622 1.852674 0.998994 92.423645 246.930829 0.511998 0.306184 -1.270342 0.008660 -0.016484 -0.008724 0.020563 0.018772 0.058383 -0.054720 0.169357 0.450885 -0.173807 -0.003707 0.177515 29.914416 23.552743 -3.050290 0.687752 42.963055 5.895444 23.227450 0.010759 4 Eu 23.492213 12.083809 18.201739 1.368195 184.174231 0.45986340E+04 0.17645540E+06 22.615842 19.313755 0.595413 1.887095 0.998916 91.688227 243.067145 0.524764 0.304184 -1.271936 -0.006463 -0.022883 -0.012813 0.027011 0.090199 0.126114 0.061152 0.141354 0.352763 -0.173385 -0.056830 0.230216 26.761426 25.327402 -9.105539 -3.576372 34.282834 -1.707766 20.674044 0.008851 5 Eu 5.202324 8.269988 8.033107 1.371498 201.709215 0.49510113E+04 0.19344138E+06 24.066516 20.105847 0.487624 1.852674 0.998994 92.423639 246.930788 0.511998 0.306184 -1.270342 -0.012616 0.013696 -0.008724 0.020563 0.068135 -0.031918 0.073377 -0.107340 0.450885 -0.173807 -0.003708 0.177515 29.914387 38.840086 -8.504854 5.783692 27.675637 -1.333420 23.227438 0.010758 6 Eu 18.686998 17.650236 8.913621 1.368197 184.173935 0.45986249E+04 0.17645495E+06 22.615812 19.313730 0.595411 1.887094 0.998916 91.688199 243.066970 0.524765 0.304183 -1.271937 -0.023725 0.001604 -0.012816 0.027013 0.114567 0.099975 0.098231 0.004767 0.352760 -0.173385 -0.056830 0.230215 26.761390 27.507504 -9.883406 -2.810289 32.102647 -2.794473 20.674019 0.008851 7 Eu 15.741205 15.699325 1.255011 1.371498 201.709474 0.49510170E+04 0.19344167E+06 24.066540 20.105862 0.487622 1.852674 0.998994 92.423653 246.930885 0.511998 0.306184 -1.270342 -0.008660 0.016481 0.008722 0.020560 0.018771 0.058383 -0.054720 0.169357 0.450886 -0.173807 -0.003708 0.177515 29.914429 23.552756 -3.050299 0.687753 42.963071 5.895447 23.227461 0.010759 8 Eu 2.374933 6.151119 0.374497 1.368197 184.173761 0.45986201E+04 0.17645472E+06 22.615798 19.313721 0.595408 1.887093 0.998916 91.688153 243.066814 0.524765 0.304183 -1.271937 0.006462 0.022885 0.012817 0.027014 0.090199 0.126114 0.061152 0.141354 0.352763 -0.173385 -0.056830 0.230215 26.761370 25.327341 -9.105515 -3.576351 34.282774 -1.707770 20.673996 0.008851 9 H 17.810442 13.785157 9.397718 0.130002 1.101398 0.79462933E+01 0.77948032E+02 1.755182 1.640540 -1.381728 2.233909 0.994088 3.578730 10.043642 0.491615 1.270108 -0.709641 0.033999 0.013261 -0.014127 0.039133 0.005171 -0.005673 -0.000973 0.010675 0.010487 -0.009320 -0.001030 0.010350 1.825213 2.257245 0.203394 -0.352019 1.731557 -0.192818 1.486838 0.000846 10 H 13.903305 14.227708 10.226218 0.125510 1.216706 0.91912149E+01 0.93312888E+02 1.869927 1.763163 -1.288022 2.273534 0.995346 3.624819 10.281536 0.475658 1.268361 -0.711315 -0.033152 0.019003 -0.001798 0.038254 -0.001758 0.003450 -0.002489 0.019479 -0.018546 -0.008970 -0.004700 0.013670 1.916554 2.114226 -0.373199 -0.146058 2.058910 -0.014898 1.576524 0.000255 11 H 15.779128 10.821194 11.153172 0.132566 1.251883 0.94413143E+01 0.95395228E+02 1.846398 1.746091 -1.054167 2.393568 0.997864 3.327723 9.069511 0.500587 1.210968 -0.727912 -0.000528 -0.038311 0.017570 0.042151 0.005452 -0.004017 -0.009482 -0.014803 -0.010704 -0.009198 -0.007090 0.016288 1.871044 1.774439 -0.085077 -0.091104 2.241646 -0.284105 1.597047 0.000537 12 H 5.015098 10.385062 13.662822 0.127551 1.148523 0.86365466E+01 0.85580059E+02 1.737960 1.660843 -1.312497 2.264770 0.995366 3.450115 9.397152 0.516090 1.197700 -0.727887 -0.037264 -0.004716 0.010570 0.039020 0.001068 -0.005700 -0.001188 0.013847 -0.032794 -0.012328 -0.001492 0.013820 1.772286 2.218876 0.098951 -0.100897 1.388555 0.097552 1.709428 0.001180 13 H 8.120286 9.997275 11.138311 0.130628 1.104325 0.81890926E+01 0.80240977E+02 1.722146 1.642271 -1.018275 2.410928 0.998230 3.306185 9.015854 0.506128 1.235052 -0.720818 0.015763 -0.013286 -0.036382 0.041817 -0.002156 -0.009333 0.003391 0.004542 0.017500 -0.007318 -0.006024 0.013342 1.750572 1.692064 0.006924 -0.122299 1.493364 0.320429 2.066287 0.000041 14 H 8.671597 11.524494 14.779253 0.122377 1.237905 0.93423233E+01 0.95760824E+02 1.930210 1.806885 -1.352265 2.245196 0.993701 3.746891 10.872867 0.455970 1.310500 -0.701649 0.021196 0.016421 0.026165 0.037464 0.008929 0.004019 0.003979 0.004692 0.003889 -0.009931 -0.001705 0.011637 1.989467 2.158278 0.200638 0.373469 1.573055 0.233863 2.237068 0.000325 15 H 4.741079 5.033130 9.886273 0.132663 1.062652 0.75798084E+01 0.73955232E+02 1.756524 1.634913 -1.371732 2.242680 0.993734 3.630158 10.376675 0.474715 1.322398 -0.698010 0.031707 0.016377 -0.018706 0.040292 0.003609 -0.002683 -0.001756 0.006772 -0.003834 -0.004447 -0.002377 0.006824 1.827938 2.049481 0.238975 -0.442741 1.782048 -0.264570 1.652286 0.000557 16 H 19.779199 5.517276 11.879503 0.135969 1.193514 0.88516294E+01 0.88005798E+02 1.786055 1.687791 -1.062283 2.392532 0.997923 3.274821 8.853372 0.510473 1.206828 -0.728542 -0.030497 0.024088 0.012327 0.040771 -0.007449 -0.007881 0.002888 0.017015 -0.007449 -0.010067 -0.006233 0.016300 1.817593 1.942732 -0.299576 -0.234279 1.955216 -0.004288 1.554831 0.000374 17 H 3.190752 1.973130 11.985387 0.138820 1.194716 0.88345556E+01 0.87782834E+02 1.786306 1.685886 -1.065693 2.393023 0.997726 3.264907 8.820343 0.510950 1.206433 -0.728692 0.003928 -0.036391 0.018264 0.040906 0.002533 -0.002292 -0.009853 -0.017987 -0.004320 -0.009003 -0.006918 0.015921 1.812740 1.652858 -0.131179 -0.096653 2.218413 -0.291984 1.566950 0.000584 18 H 7.487114 6.507773 18.466636 0.130002 1.101397 0.79462878E+01 0.77947953E+02 1.755180 1.640539 -1.381726 2.233910 0.994088 3.578729 10.043633 0.491616 1.270106 -0.709641 -0.023916 -0.027566 0.014127 0.039133 0.007382 -0.002823 -0.005016 -0.001718 0.010486 -0.009320 -0.001030 0.010350 1.825211 1.919672 0.323839 -0.299901 2.069125 -0.266750 1.486837 0.000846 19 H 8.383299 10.336405 17.638136 0.125510 1.216706 0.91912169E+01 0.93312920E+02 1.869928 1.763163 -1.288021 2.273534 0.995346 3.624820 10.281542 0.475657 1.268362 -0.711315 -0.006757 0.037610 0.001798 0.038254 0.004804 -0.001185 0.004086 -0.017305 -0.018546 -0.008970 -0.004700 0.013670 1.916555 1.828918 -0.271401 -0.063114 2.344221 -0.132557 1.576525 0.000255 20 H 10.961329 7.424908 16.711182 0.132567 1.251879 0.94412780E+01 0.95394760E+02 1.846393 1.746087 -1.054162 2.393570 0.997864 3.327716 9.069484 0.500587 1.210967 -0.727912 0.036261 -0.012377 -0.017570 0.042151 -0.000465 -0.010280 -0.000597 0.018361 -0.010704 -0.009198 -0.007090 0.016288 1.871039 2.135023 -0.213736 -0.298197 1.881052 0.009669 1.597043 0.000537 21 H 14.989367 17.416378 14.201532 0.127551 1.148525 0.86365581E+01 0.85580196E+02 1.737961 1.660843 -1.312496 2.264771 0.995366 3.450116 9.397154 0.516090 1.197700 -0.727887 0.016965 0.033512 -0.010570 0.039020 0.005209 -0.003035 -0.004970 -0.009368 -0.032794 -0.012328 -0.001492 0.013820 1.772287 1.544962 0.339406 0.057972 2.062472 -0.127812 1.709428 0.001180 22 H 14.311098 14.361460 16.726043 0.130628 1.104325 0.81890924E+01 0.80240975E+02 1.722146 1.642271 -1.018275 2.410928 0.998230 3.306185 9.015854 0.506128 1.235052 -0.720818 0.007216 -0.019311 0.036382 0.041817 -0.000232 0.000058 -0.009929 -0.006246 0.017500 -0.007318 -0.006024 0.013342 1.750571 1.520186 0.068250 0.260695 1.665241 -0.222868 2.066287 0.000040 23 H 12.687428 14.355436 13.085101 0.122377 1.237906 0.93423324E+01 0.95760932E+02 1.930210 1.806885 -1.352267 2.245195 0.993701 3.746892 10.872868 0.455970 1.310500 -0.701649 -0.022589 -0.014445 -0.026165 0.037464 0.008397 0.005098 0.002448 0.007672 0.003889 -0.009931 -0.001705 0.011636 1.989467 1.766152 0.340549 0.345767 1.965181 0.273159 2.237069 0.000324 24 H 20.122134 15.875936 17.978081 0.132663 1.062653 0.75798185E+01 0.73955358E+02 1.756526 1.634914 -1.371733 2.242679 0.993734 3.630161 10.376687 0.474715 1.322398 -0.698010 -0.026080 -0.024359 0.018706 0.040292 0.004938 -0.002555 -0.001937 -0.000673 -0.003834 -0.004447 -0.002377 0.006824 1.827940 1.963526 0.269645 -0.397968 1.868006 -0.328084 1.652287 0.000556 25 H 14.612560 1.875077 15.984851 0.135969 1.193516 0.88516484E+01 0.88006048E+02 1.786059 1.687794 -1.062284 2.392531 0.997923 3.274823 8.853385 0.510472 1.206829 -0.728542 -0.012439 0.036818 -0.012327 0.040770 -0.000381 0.000072 -0.008393 -0.022602 -0.007449 -0.010067 -0.006233 0.016300 1.817597 1.764173 -0.235865 -0.082769 2.133783 -0.219214 1.554834 0.000373 26 H 23.525165 16.307783 15.878967 0.138820 1.194716 0.88345560E+01 0.87782865E+02 1.786308 1.685888 -1.065689 2.393025 0.997726 3.264906 8.820350 0.510948 1.206436 -0.728691 0.032955 -0.015929 -0.018264 0.040906 -0.003732 -0.010050 0.001152 0.017132 -0.004320 -0.009003 -0.006918 0.015921 1.812743 2.071509 -0.280554 -0.307484 1.799767 0.007090 1.566952 0.000584 27 H 8.056704 4.449771 9.178518 0.130001 1.101399 0.79463090E+01 0.77948216E+02 1.755183 1.640541 -1.381728 2.233909 0.994088 3.578733 10.043649 0.491615 1.270107 -0.709641 -0.033999 -0.013261 0.014127 0.039133 0.005171 -0.005673 -0.000973 0.010675 0.010487 -0.009320 -0.001030 0.010350 1.825215 2.257247 0.203394 -0.352019 1.731558 -0.192819 1.486839 0.000846 28 H 11.963841 4.007220 8.350018 0.125509 1.216707 0.91912255E+01 0.93313026E+02 1.869928 1.763164 -1.288021 2.273535 0.995346 3.624821 10.281545 0.475657 1.268362 -0.711315 0.033152 -0.019003 0.001798 0.038254 -0.001758 0.003450 -0.002489 0.019479 -0.018546 -0.008970 -0.004700 0.013670 1.916555 2.114228 -0.373199 -0.146058 2.058912 -0.014898 1.576525 0.000255 29 H 10.088018 7.413734 7.423064 0.132567 1.251870 0.94411922E+01 0.95393605E+02 1.846378 1.746074 -1.054164 2.393569 0.997864 3.327710 9.069432 0.500592 1.210959 -0.727914 0.000528 0.038311 -0.017570 0.042151 0.005452 -0.004017 -0.009482 -0.014803 -0.010704 -0.009198 -0.007090 0.016288 1.871023 1.774420 -0.085075 -0.091102 2.241619 -0.284100 1.597031 0.000537 30 H 20.852048 7.849866 4.913414 0.127551 1.148512 0.86364347E+01 0.85578658E+02 1.737948 1.660832 -1.312478 2.264781 0.995366 3.450094 9.397073 0.516092 1.197700 -0.727887 0.037264 0.004716 -0.010570 0.039020 0.001068 -0.005701 -0.001188 0.013847 -0.032793 -0.012328 -0.001492 0.013820 1.772273 2.218859 0.098950 -0.100896 1.388546 0.097551 1.709415 0.001180 31 H 17.746860 8.237653 7.437925 0.130628 1.104325 0.81890883E+01 0.80240921E+02 1.722145 1.642270 -1.018273 2.410929 0.998230 3.306184 9.015849 0.506128 1.235051 -0.720818 -0.015763 0.013286 0.036382 0.041817 -0.002156 -0.009333 0.003391 0.004542 0.017500 -0.007318 -0.006024 0.013342 1.750571 1.692063 0.006924 -0.122299 1.493364 0.320428 2.066286 0.000040 32 H 17.195549 6.710434 3.796983 0.122376 1.237900 0.93422761E+01 0.95760190E+02 1.930204 1.806879 -1.352258 2.245200 0.993701 3.746879 10.872813 0.455971 1.310499 -0.701649 -0.021196 -0.016421 -0.026165 0.037464 0.008929 0.004019 0.003979 0.004691 0.003889 -0.009931 -0.001706 0.011636 1.989460 2.158270 0.200637 0.373468 1.573050 0.233862 2.237060 0.000324 33 H 21.126067 13.201798 8.689963 0.132663 1.062648 0.75797796E+01 0.73954881E+02 1.756521 1.634910 -1.371727 2.242683 0.993734 3.630151 10.376650 0.474716 1.322399 -0.698010 -0.031707 -0.016377 0.018706 0.040292 0.003609 -0.002683 -0.001756 0.006772 -0.003834 -0.004447 -0.002377 0.006824 1.827934 2.049476 0.238974 -0.442739 1.782044 -0.264569 1.652283 0.000556 34 H 6.087947 12.717652 6.696733 0.135969 1.193509 0.88515875E+01 0.88005263E+02 1.786050 1.687786 -1.062280 2.392533 0.997923 3.274815 8.853345 0.510474 1.206826 -0.728543 0.030497 -0.024088 -0.012327 0.040771 -0.007449 -0.007881 0.002888 0.017015 -0.007449 -0.010067 -0.006233 0.016300 1.817587 1.942726 -0.299575 -0.234278 1.955209 -0.004288 1.554827 0.000374 35 H 22.676394 16.261798 6.590849 0.138820 1.194708 0.88344832E+01 0.87781931E+02 1.786298 1.685880 -1.065683 2.393029 0.997726 3.264895 8.820300 0.510951 1.206433 -0.728692 -0.003928 0.036391 -0.018264 0.040906 0.002533 -0.002292 -0.009853 -0.017987 -0.004321 -0.009003 -0.006918 0.015921 1.812732 1.652851 -0.131178 -0.096652 2.218402 -0.291982 1.566944 0.000584 36 H 18.380032 11.727155 0.109600 0.130001 1.101396 0.79462803E+01 0.77947861E+02 1.755179 1.640538 -1.381727 2.233910 0.994088 3.578727 10.043626 0.491616 1.270107 -0.709641 0.023916 0.027566 -0.014127 0.039133 0.007382 -0.002823 -0.005016 -0.001718 0.010487 -0.009320 -0.001030 0.010350 1.825211 1.919672 0.323839 -0.299901 2.069124 -0.266750 1.486836 0.000846 37 H 17.483847 7.898523 0.938100 0.125510 1.216704 0.91911963E+01 0.93312654E+02 1.869925 1.763161 -1.288019 2.273536 0.995346 3.624815 10.281523 0.475658 1.268362 -0.711315 0.006757 -0.037610 -0.001798 0.038254 0.004805 -0.001185 0.004086 -0.017305 -0.018546 -0.008970 -0.004700 0.013670 1.916552 1.828916 -0.271400 -0.063114 2.344218 -0.132556 1.576523 0.000255 38 H 14.905817 10.810020 1.865054 0.132567 1.251871 0.94411991E+01 0.95393711E+02 1.846380 1.746076 -1.054162 2.393570 0.997864 3.327709 9.069437 0.500591 1.210962 -0.727914 -0.036261 0.012377 0.017570 0.042151 -0.000465 -0.010280 -0.000597 0.018362 -0.010705 -0.009198 -0.007090 0.016288 1.871026 2.135007 -0.213733 -0.298193 1.881038 0.009669 1.597033 0.000537 39 H 10.877779 0.818550 4.374704 0.127551 1.148522 0.86365320E+01 0.85579867E+02 1.737958 1.660841 -1.312492 2.264773 0.995366 3.450111 9.397134 0.516091 1.197699 -0.727887 -0.016965 -0.033512 0.010570 0.039020 0.005209 -0.003035 -0.004970 -0.009367 -0.032794 -0.012328 -0.001492 0.013820 1.772284 1.544959 0.339405 0.057972 2.062467 -0.127811 1.709425 0.001180 40 H 11.556048 3.873468 1.850193 0.130628 1.104325 0.81890886E+01 0.80240931E+02 1.722146 1.642271 -1.018274 2.410929 0.998230 3.306184 9.015852 0.506128 1.235052 -0.720818 -0.007216 0.019311 -0.036382 0.041817 -0.000232 0.000058 -0.009929 -0.006246 0.017500 -0.007318 -0.006024 0.013342 1.750571 1.520186 0.068250 0.260694 1.665241 -0.222868 2.066287 0.000040 41 H 13.179718 3.879492 5.491135 0.122376 1.237906 0.93423314E+01 0.95760903E+02 1.930209 1.806884 -1.352266 2.245196 0.993701 3.746890 10.872855 0.455970 1.310498 -0.701649 0.022589 0.014445 0.026164 0.037464 0.008397 0.005098 0.002448 0.007673 0.003889 -0.009931 -0.001705 0.011636 1.989466 1.766151 0.340549 0.345767 1.965180 0.273159 2.237068 0.000324 42 H 5.745012 2.358992 0.598155 0.132663 1.062651 0.75798026E+01 0.73955161E+02 1.756523 1.634912 -1.371731 2.242680 0.993734 3.630157 10.376671 0.474715 1.322398 -0.698010 0.026080 0.024359 -0.018706 0.040292 0.004938 -0.002555 -0.001937 -0.000673 -0.003834 -0.004447 -0.002377 0.006824 1.827937 1.963524 0.269644 -0.397967 1.868003 -0.328083 1.652285 0.000556 43 H 11.254586 16.359851 2.591385 0.135969 1.193514 0.88516333E+01 0.88005844E+02 1.786055 1.687791 -1.062283 2.392531 0.997923 3.274822 8.853374 0.510473 1.206827 -0.728542 0.012439 -0.036818 0.012327 0.040770 -0.000381 0.000072 -0.008393 -0.022602 -0.007449 -0.010067 -0.006233 0.016300 1.817593 1.764169 -0.235864 -0.082768 2.133779 -0.219214 1.554832 0.000374 44 H 2.341981 1.927145 2.697269 0.138820 1.194713 0.88345286E+01 0.87782502E+02 1.786303 1.685884 -1.065688 2.393026 0.997726 3.264903 8.820330 0.510950 1.206433 -0.728692 -0.032955 0.015929 0.018264 0.040906 -0.003732 -0.010050 0.001152 0.017132 -0.004320 -0.009003 -0.006918 0.015921 1.812738 2.071502 -0.280553 -0.307483 1.799762 0.007090 1.566948 0.000584 45 C 15.943278 15.637118 9.204525 0.641024 24.198461 0.23430565E+03 0.47687362E+04 7.714538 5.448739 -0.070617 2.046821 0.999300 21.479422 59.424363 0.633352 0.475161 -1.019092 -0.005074 0.063139 -0.036243 0.072978 0.000143 0.012631 0.051746 0.000577 0.263604 -0.062941 -0.043741 0.106682 9.518575 9.950989 0.163382 -2.058793 12.708687 -3.016674 5.896049 -0.002107 46 C 15.865930 14.251214 9.700510 -0.029297 39.826218 0.42664477E+03 0.98802959E+04 9.998095 6.783502 0.136472 2.050901 0.999325 26.785626 73.879921 0.653928 0.404457 -1.083161 -0.012022 -0.044895 0.011731 0.047934 -0.005935 -0.002234 0.006298 0.046665 0.024428 -0.029109 0.008348 0.020761 13.241282 13.098896 0.053736 -3.031179 18.806882 -4.724244 7.818069 0.004947 47 C 17.005708 13.444536 9.720944 -0.093001 35.534881 0.42714517E+03 0.10046198E+05 9.573794 7.038207 -0.175770 1.922369 0.999342 29.305001 85.599553 0.598825 0.434890 -1.047661 -0.013560 -0.009420 0.002565 0.016709 0.019930 0.009732 0.032709 0.025470 0.184753 -0.059681 -0.013714 0.073395 11.641707 13.131031 -3.461425 -1.624245 15.508467 -2.530526 6.285622 0.016312 48 C 16.966509 12.166294 10.211357 -0.005855 39.347038 0.40812666E+03 0.93588024E+04 9.964822 6.654759 0.030563 2.021673 0.999314 26.494744 73.014315 0.656417 0.406912 -1.080181 -0.030396 0.021189 -0.008238 0.037958 0.015386 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0.45423605E+03 0.10429755E+05 7.875209 6.499774 0.636933 2.263482 0.998046 26.558515 67.394837 0.764834 0.348776 -1.151568 -0.006046 -0.043353 -0.032238 0.054363 0.032072 -0.004459 -0.025610 0.023129 0.013023 -0.043976 0.001941 0.042035 9.230095 7.787151 1.898422 -1.543974 13.693083 -2.688011 6.210050 0.141165 204 O 15.118236 13.278602 1.448946 -0.532503 26.997623 0.39090616E+03 0.86568325E+04 6.985324 5.968132 0.772991 2.302931 0.999039 26.405990 66.102814 0.809439 0.341693 -1.155902 -0.003442 -0.032268 -0.038049 0.050008 -0.034169 -0.004970 0.012096 0.065940 0.024272 -0.052932 0.007145 0.045787 7.817017 8.520933 -2.863610 -1.311801 9.476209 0.377007 5.453909 0.115875 205 O 10.009069 2.168050 0.843361 -0.536536 36.159596 0.53546624E+03 0.12868894E+05 8.769467 7.234887 0.118441 2.099126 0.996012 27.203232 71.669480 0.695239 0.366575 -1.132222 0.006852 -0.006186 0.034248 0.035471 -0.043886 -0.034049 -0.019610 0.047766 0.013204 -0.068896 0.012205 0.056691 10.231685 8.146901 -0.439464 4.477283 7.812089 -0.941021 14.736066 0.052014 206 O 9.749537 0.421832 2.195711 -0.587161 34.476488 0.51962698E+03 0.12338219E+05 8.323729 6.951285 0.512780 2.201317 0.999006 27.665546 71.373065 0.739734 0.348714 -1.151710 -0.012658 0.071335 -0.002402 0.072489 0.003021 -0.015498 -0.009725 -0.019717 -0.110309 -0.042569 0.011486 0.031083 9.855898 8.072497 4.011552 1.428555 13.993531 2.325848 7.501666 0.138665 207 O 13.082084 2.033757 7.226156 -0.522132 26.193695 0.40427886E+03 0.90693135E+04 6.921779 6.180722 0.552713 2.238723 0.998194 26.458003 67.649269 0.770520 0.354347 -1.140297 -0.008005 -0.003195 -0.039777 0.040700 -0.031457 -0.000209 0.046650 0.019809 -0.036318 -0.061027 0.006418 0.054609 7.353153 6.652153 0.356495 2.044038 6.824843 -0.039750 8.582463 0.087972 208 O 11.565675 0.579167 6.730170 -0.550301 30.812073 0.47785726E+03 0.11141256E+05 7.762417 6.709508 0.510155 2.210966 0.998642 27.253261 70.288544 0.743628 0.353276 -1.144875 0.002741 0.012075 -0.034230 0.036401 0.025384 -0.020712 -0.011265 -0.025753 -0.099548 -0.042471 -0.007730 0.050201 8.835252 6.486803 2.176756 -1.121379 10.740744 -3.794733 9.278211 0.131231 209 O 13.458674 16.313875 1.601272 -0.550064 29.492603 0.44096716E+03 0.10071380E+05 7.482442 6.410202 0.511176 2.223067 0.998147 26.658075 67.930712 0.767458 0.349437 -1.148616 -0.027928 0.016033 -0.021257 0.038586 -0.005250 0.040667 0.001524 -0.059792 -0.016362 -0.058687 0.025264 0.033423 8.397428 9.163003 -3.462400 -0.246651 10.150848 -0.685717 5.878432 0.083403 210 O 7.548244 0.589628 0.224772 -0.584210 39.692374 0.61551393E+03 0.15329172E+05 9.333457 7.778661 0.106386 2.072471 0.996082 28.537998 76.736299 0.667148 0.368641 -1.129734 -0.031575 -0.027268 0.051532 0.066303 0.039566 0.008174 0.015797 -0.037551 0.084721 -0.057943 0.011241 0.046703 10.672241 12.812232 1.767516 -4.793121 8.612618 -1.347757 10.591874 0.101889 211 O 3.957208 4.253871 0.157898 -0.528713 27.320869 0.38873964E+03 0.86101809E+04 7.079348 5.993729 0.791820 2.315434 0.998996 26.187736 65.892906 0.797969 0.346551 -1.150053 0.032938 -0.021714 0.050280 0.063909 0.035994 0.008815 -0.006505 0.020888 0.038198 -0.045733 0.014056 0.031676 7.884256 6.282693 0.627267 -1.868029 9.456545 -3.101912 7.913531 0.140635 212 O 2.599388 4.205979 1.735020 -0.541518 30.697582 0.42647796E+03 0.96466594E+04 7.679700 6.271364 0.590449 2.245671 0.998797 26.447808 66.780203 0.783010 0.345827 -1.153128 0.033379 -0.022448 0.021815 0.045760 -0.002625 -0.016321 0.030952 0.027966 -0.020500 -0.041253 0.007007 0.034246 8.952807 8.892972 -4.534007 -2.429141 11.457675 1.404004 6.507774 0.149708 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.073636 The total net atomic charge of the unit cell is 0.000002 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= 720824 The rms potential error without charges in kcal/mol is= 4.23076 The rms potential error with partial charges in kcal/mol is= 1.04555 The RRMSE value at monopole order= 0.24713 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.04545 The RRMSE value at monopole order with cloud penetration is= 0.24711 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35555 The RRMSE value at dipole order= 0.08404 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.34133 The RRMSE value at dipole order with cloud penetration= 0.08068 ****************************************************** 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.