208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.365600 0.000000 0.000000 }, { 0.000000 14.844900 0.000000 }, { 0.000000 0.000000 16.307100 }] Er 3.142020 11.062123 7.033741 2.017713 Er 2.660232 11.948957 0.895260 2.054470 Er 2.540780 3.782777 15.187291 2.017711 Er 3.022568 2.895943 9.048810 2.054468 Er 8.223580 3.639673 1.119809 2.017711 Er 8.705368 4.526507 7.258290 2.054467 Er 8.824820 11.205227 9.273359 2.017712 Er 8.343032 10.318393 15.411840 2.054469 P 2.928915 12.141644 13.580716 1.396516 P 3.642675 14.077419 8.915418 1.410907 P 2.753885 2.703256 5.427166 1.396518 P 2.040125 0.767481 0.761868 1.410908 P 8.436685 4.719194 10.879934 1.396517 P 7.722925 6.654969 15.545232 1.410909 P 8.611715 10.125706 2.726384 1.396517 P 9.325475 8.189931 7.391682 1.410910 H 4.524645 11.101016 13.000020 0.448128 H 5.397523 0.146965 8.685161 0.445250 H 2.635683 0.089069 11.330173 0.253492 H 9.886935 2.257909 12.117806 0.307316 H 3.742692 14.236259 13.109278 0.185367 H 2.225384 14.323844 13.463142 0.170699 H 4.431447 13.442057 11.036645 0.176623 H 3.340350 12.423697 10.558847 0.171370 H 1.029723 13.914125 10.190307 0.139921 H 1.055864 12.735440 11.225808 0.139700 H 11.325820 13.066481 13.412590 0.128469 H 9.765324 14.240713 14.664975 0.145804 H 9.201590 1.462223 14.046936 0.112061 H 0.006819 1.189076 10.767578 0.129516 H 1.158155 3.743884 4.846470 0.448128 H 0.285277 14.697935 0.531611 0.445250 H 3.047117 14.755831 3.176623 0.253492 H 7.161465 12.586991 3.964256 0.307316 H 1.940108 0.608641 4.955728 0.185366 H 3.457416 0.521056 5.309592 0.170700 H 1.251353 1.402843 2.883095 0.176622 H 2.342450 2.421203 2.405297 0.171370 H 4.653077 0.930775 2.036757 0.139922 H 4.626936 2.109460 3.072258 0.139700 H 5.722580 1.778419 5.259040 0.128469 H 7.283076 0.604187 6.511425 0.145803 H 7.846810 13.382677 5.893386 0.112061 H 5.675981 13.655824 2.614028 0.129515 H 6.840955 3.678566 11.460630 0.448129 H 5.968077 7.569415 15.775489 0.445251 H 8.729917 7.511519 13.130477 0.253492 H 1.478665 9.680359 12.342844 0.307317 H 7.622908 6.813809 11.351372 0.185366 H 9.140216 6.901394 10.997508 0.170700 H 6.934153 6.019607 13.424005 0.176623 H 8.025250 5.001247 13.901803 0.171371 H 10.335877 6.491675 14.270343 0.139922 H 10.309736 5.312990 13.234842 0.139700 H 0.039780 5.644031 11.048060 0.128469 H 1.600276 6.818263 9.795675 0.145803 H 2.164010 8.884673 10.413714 0.112061 H -0.006819 8.611526 13.693072 0.129515 H 10.207445 11.166334 3.307080 0.448128 H 11.080323 7.275485 7.621939 0.445251 H 8.318483 7.333381 4.976927 0.253491 H 4.204135 5.164541 4.189294 0.307317 H 9.425492 8.031091 3.197822 0.185367 H 7.908184 7.943506 2.843958 0.170700 H 10.114247 8.825293 5.270455 0.176622 H 9.023150 9.843653 5.748253 0.171369 H 6.712523 8.353225 6.116793 0.139922 H 6.738664 9.531910 5.081292 0.139700 H 5.643020 9.200869 2.894510 0.128469 H 4.082524 8.026637 1.642125 0.145803 H 3.518790 5.960227 2.260164 0.112060 H 5.689619 6.233374 5.539522 0.129515 C 2.876633 13.832478 12.941315 -0.432347 C 3.558569 13.366348 10.620814 -0.430860 C 1.177476 13.692936 11.123073 -0.159007 C 0.157982 14.417367 11.974304 0.067649 C 11.039407 13.903733 13.127216 -0.034349 C 10.121067 14.611835 13.890388 -0.081979 C 9.766460 0.961950 13.502279 0.132704 C 11.074641 0.816469 11.566626 0.072292 C 5.704395 10.986710 8.846602 0.488887 C 6.246534 11.325174 7.437668 0.530444 C 2.980060 12.212899 4.096344 0.505183 C 2.786845 10.726925 3.874567 0.509121 C 5.236132 10.401821 16.073908 0.518971 C 5.753267 11.819509 0.107627 0.487859 C 2.806167 1.012422 4.787765 -0.432347 C 2.124231 1.478552 2.467264 -0.430861 C 4.505324 1.151964 2.969523 -0.159006 C 5.524818 0.427533 3.820754 0.067649 C 6.008993 0.941167 4.973665 -0.034351 C 6.927333 0.233065 5.736838 -0.081981 C 7.281940 13.882950 5.348729 0.132706 C 5.973759 14.028431 3.413076 0.072297 C -0.021595 3.858190 0.693052 0.488885 C 10.801866 3.519726 15.591218 0.530442 C 2.702740 2.632001 12.249894 0.505182 C 2.895955 4.117975 12.028117 0.509121 C 0.446668 4.443079 7.920358 0.518972 C 11.295133 3.025391 8.261177 0.487865 C 8.488967 6.410028 11.519335 -0.432346 C 7.807031 5.943898 13.839836 -0.430862 C 10.188124 6.270486 13.337577 -0.159007 C 11.207618 6.994917 12.486346 0.067647 C 0.326193 6.481283 11.333434 -0.034348 C 1.244533 7.189385 10.570262 -0.081981 C 1.599140 8.384400 10.958371 0.132704 C 0.290959 8.238919 12.894024 0.072299 C 5.661205 3.564260 15.614048 0.488885 C 5.119066 3.902724 0.715882 0.530444 C 8.385540 4.790449 4.057206 0.505183 C 8.578755 3.304475 4.278983 0.509124 C 6.129468 2.979371 8.386742 0.518971 C 5.612333 4.397059 8.045923 0.487859 C 8.559433 8.434872 3.365785 -0.432347 C 9.241369 8.901002 5.686286 -0.430860 C 6.860276 8.574414 5.184027 -0.159006 C 5.840782 7.849983 4.332796 0.067647 C 5.356607 8.363617 3.179884 -0.034346 C 4.438267 7.655515 2.416712 -0.081981 C 4.083660 6.460500 2.804821 0.132705 C 5.391841 6.605980 4.740474 0.072298 C 0.021595 11.280640 7.460498 0.488891 C 0.563734 10.942176 8.869432 0.530446 C 8.662860 10.054451 12.210756 0.505188 C 8.469645 11.540425 12.432533 0.509124 C 10.918932 11.865529 0.233192 0.518971 C 0.070467 10.447841 16.199473 0.487862 N 2.549304 14.041791 11.486721 0.111037 N 10.180168 1.487459 12.362413 -0.117525 N 3.133496 0.803109 3.333171 0.111038 N 6.868232 13.357441 4.208863 -0.117526 N 8.816296 6.619341 12.973929 0.111036 N 1.185432 8.909909 12.098237 -0.117528 N 8.232104 8.225559 4.820379 0.111036 N 4.497368 5.934991 3.944687 -0.117529 O 2.026486 11.308845 12.770090 -0.788440 O 2.608405 12.310876 15.010686 -0.864503 O 4.433721 11.727471 13.520217 -0.675518 O 2.993699 0.583405 8.965644 -0.835601 O 3.056210 13.124376 7.939927 -0.835924 O 5.174758 14.205085 8.632979 -0.705464 O 4.474637 10.781851 8.968905 -0.602835 O 6.564771 10.915455 9.789152 -0.607258 O 7.443331 11.535972 7.369178 -0.591944 O 5.394114 11.332597 6.532624 -0.633080 O 3.171002 12.631525 5.259040 -0.562060 O 2.975514 12.906156 3.036382 -0.622369 O 2.579991 10.336504 2.697194 -0.576088 O 2.847083 9.995071 4.911699 -0.649606 O 6.032860 9.655123 15.512944 -0.643915 O 4.079114 10.145005 0.110888 -0.602169 O 4.948582 12.589960 0.719143 -0.626307 O 6.930743 12.111954 16.091846 -0.578317 O 3.656314 3.536055 4.616540 -0.788439 O 3.074395 2.534024 6.857136 -0.864506 O 1.249079 3.117429 5.366667 -0.675519 O 2.689101 14.261495 0.812094 -0.835597 O 2.626590 1.720524 16.093477 -0.835924 O 0.508042 0.639815 0.479429 -0.705468 O 1.208163 4.063049 0.815355 -0.602840 O 10.483629 3.929445 1.635602 -0.607253 O 9.605069 3.308928 15.522728 -0.591944 O 0.288686 3.512303 14.686174 -0.633078 O 2.511798 2.213375 13.412590 -0.562057 O 2.707286 1.938744 11.189932 -0.622372 O 3.102809 4.508396 10.850744 -0.576090 O 2.835717 4.849829 13.065249 -0.649600 O 11.015540 5.189777 7.359394 -0.643914 O 1.603686 4.699895 8.264438 -0.602168 O 0.734218 2.254940 8.872693 -0.626314 O 10.117657 2.732946 7.938296 -0.578322 O 9.339114 3.886395 11.690560 -0.788439 O 8.757195 4.888426 9.449964 -0.864501 O 6.931879 4.305021 10.940433 -0.675521 O 8.371901 8.005855 15.495006 -0.835599 O 8.309390 5.701926 0.213623 -0.835925 O 6.190842 6.782635 15.827671 -0.705466 O 6.890963 3.359401 15.491745 -0.602840 O 4.800829 3.493005 14.671498 -0.607252 O 3.922269 4.113522 0.784372 -0.591941 O 5.971486 3.910147 1.620926 -0.633083 O 8.194598 5.209075 2.894510 -0.562058 O 8.390086 5.483706 5.117168 -0.622368 O 8.785609 2.914054 5.456356 -0.576095 O 8.518517 2.572621 3.241851 -0.649603 O 5.332740 2.232673 8.947706 -0.643910 O 7.286486 2.722555 8.042662 -0.602169 O 6.417018 5.167510 7.434407 -0.626306 O 4.434857 4.689504 8.368804 -0.578322 O 7.709286 10.958505 3.537010 -0.788442 O 8.291205 9.956474 1.296414 -0.864506 O 10.116521 10.539879 2.786883 -0.675516 O 8.676499 6.839045 7.341456 -0.835597 O 8.739010 9.142974 8.367173 -0.835926 O 10.857558 8.062265 7.674121 -0.705468 O 10.157437 11.485499 7.338195 -0.602838 O 0.881971 11.351895 6.517948 -0.607263 O 1.760531 10.731378 8.937922 -0.591943 O 11.076914 10.934753 9.774476 -0.633082 O 8.853802 9.635825 11.048060 -0.562062 O 8.658314 9.361194 13.270718 -0.622371 O 8.262791 11.930846 13.609906 -0.576092 O 8.529883 12.272279 11.395401 -0.649606 O 0.350060 12.612227 0.794156 -0.643910 O 9.761914 12.122345 16.196212 -0.602174 O 10.631382 9.677390 15.587957 -0.626309 O 1.247943 10.155396 0.215254 -0.578319 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 3.142020 11.062123 7.033741 2.017713 95.853717 0.20460657E+04 0.62935151E+05 13.765542 12.193018 2.341640 2.514030 0.999953 68.339690 152.614035 0.730800 0.272480 -1.332051 -0.009489 0.008550 0.005291 0.013825 -0.013863 -0.025574 -0.010391 -0.388924 -0.396739 -0.156638 -0.104670 0.261308 15.132670 18.429692 0.516121 -0.754711 10.669195 1.181853 16.299123 -0.000006 2 Er 2.660232 11.948957 0.895260 2.054470 130.205719 0.27974915E+04 0.92193335E+05 16.625636 14.097085 2.381039 2.527211 0.999901 68.098852 152.741394 0.697677 0.266392 -1.352009 0.001456 0.048217 -0.054406 0.072712 0.000259 -0.005969 -0.010789 -0.148431 0.018709 -0.077760 0.004905 0.072855 19.020111 19.331733 -0.326656 2.069247 14.880376 -0.373139 22.848222 -0.000008 3 Er 2.540780 3.782777 15.187291 2.017711 95.854094 0.20460756E+04 0.62935537E+05 13.765585 12.193053 2.341641 2.514030 0.999953 68.339751 152.614303 0.730798 0.272480 -1.332051 0.009489 -0.008549 0.005290 0.013824 -0.013863 0.025573 0.010390 -0.388924 -0.396743 -0.156637 -0.104671 0.261309 15.132719 18.429755 0.516123 0.754715 10.669226 -1.181856 16.299175 -0.000010 4 Er 3.022568 2.895943 9.048810 2.054468 130.205952 0.27974976E+04 0.92193591E+05 16.625658 14.097102 2.381041 2.527211 0.999901 68.098887 152.741537 0.697676 0.266392 -1.352008 -0.001455 -0.048217 -0.054405 0.072711 0.000258 0.005968 0.010790 -0.148430 0.018708 -0.077759 0.004904 0.072854 19.020137 19.331757 -0.326650 -2.069252 14.880395 0.373141 22.848258 -0.000005 5 Er 8.223580 3.639673 1.119809 2.017711 95.854034 0.20460739E+04 0.62935470E+05 13.765578 12.193047 2.341641 2.514030 0.999953 68.339736 152.614243 0.730798 0.272480 -1.332051 0.009488 0.008549 -0.005291 0.013824 0.013864 -0.025574 0.010391 -0.388923 -0.396742 -0.156638 -0.104670 0.261308 15.132711 18.429746 -0.516123 -0.754717 10.669221 -1.181856 16.299168 -0.000006 6 Er 8.705368 4.526507 7.258290 2.054467 130.206384 0.27975090E+04 0.92194066E+05 16.625701 14.097137 2.381041 2.527211 0.999901 68.098935 152.741766 0.697675 0.266392 -1.352008 -0.001455 0.048218 0.054406 0.072712 -0.000258 -0.005969 0.010790 -0.148431 0.018707 -0.077759 0.004904 0.072855 19.020187 19.331811 0.326659 2.069256 14.880431 0.373146 22.848319 -0.000006 7 Er 8.824820 11.205227 9.273359 2.017712 95.853897 0.20460704E+04 0.62935335E+05 13.765561 12.193034 2.341642 2.514031 0.999953 68.339732 152.614189 0.730799 0.272480 -1.332051 -0.009488 -0.008549 -0.005290 0.013824 0.013864 0.025573 -0.010392 -0.388926 -0.396741 -0.156638 -0.104671 0.261309 15.132692 18.429720 -0.516122 0.754719 10.669211 1.181855 16.299146 -0.000008 8 Er 8.343032 10.318393 15.411840 2.054469 130.205892 0.27974959E+04 0.92193519E+05 16.625652 14.097097 2.381041 2.527211 0.999901 68.098881 152.741501 0.697676 0.266392 -1.352008 0.001457 -0.048217 0.054407 0.072712 -0.000258 0.005969 -0.010790 -0.148429 0.018707 -0.077758 0.004904 0.072854 19.020130 19.331757 0.326659 -2.069248 14.880388 -0.373141 22.848244 -0.000006 9 P 2.928915 12.141644 13.580716 1.396516 60.435916 0.11021066E+04 0.32040212E+05 12.099382 10.271783 0.546779 1.981103 0.999753 45.008016 134.693723 0.586861 0.359004 -1.126958 0.036285 -0.047397 0.087325 0.105777 0.007875 0.032932 0.015390 0.083707 -0.185115 -0.072230 -0.009468 0.081698 13.182732 11.753430 -0.514434 1.983729 11.439012 -0.743979 16.355753 0.000004 10 P 3.642675 14.077419 8.915418 1.410907 62.077092 0.11031601E+04 0.32158624E+05 12.519481 10.440181 0.508854 1.975573 0.999726 45.082912 136.207806 0.567072 0.370518 -1.115313 0.016814 0.006520 -0.112084 0.113526 -0.041139 0.006716 -0.024754 0.111033 -0.075263 -0.067661 -0.015878 0.083539 13.870995 11.191434 -0.096689 -1.808826 16.325040 1.825729 14.096510 0.000002 11 P 2.753885 2.703256 5.427166 1.396518 60.435843 0.11021049E+04 0.32040150E+05 12.099373 10.271776 0.546778 1.981103 0.999753 45.007967 134.693540 0.586861 0.359004 -1.126958 -0.036285 0.047398 0.087326 0.105778 0.007875 -0.032931 -0.015389 0.083707 -0.185117 -0.072230 -0.009468 0.081698 13.182722 11.753421 -0.514432 -1.983726 11.439001 0.743977 16.355744 0.000004 12 P 2.040125 0.767481 0.761868 1.410908 62.077064 0.11031595E+04 0.32158602E+05 12.519479 10.440179 0.508853 1.975573 0.999726 45.082898 136.207764 0.567072 0.370518 -1.115313 -0.016815 -0.006521 -0.112084 0.113526 -0.041138 -0.006715 0.024754 0.111034 -0.075263 -0.067661 -0.015877 0.083539 13.870992 11.191433 -0.096688 1.808826 16.325037 -1.825728 14.096507 0.000002 13 P 8.436685 4.719194 10.879934 1.396517 60.435924 0.11021066E+04 0.32040213E+05 12.099384 10.271784 0.546776 1.981102 0.999753 45.008020 134.693748 0.586861 0.359004 -1.126958 -0.036286 -0.047398 -0.087325 0.105778 -0.007874 0.032931 -0.015390 0.083708 -0.185117 -0.072230 -0.009468 0.081699 13.182735 11.753433 0.514433 1.983731 11.439012 0.743979 16.355759 0.000005 14 P 7.722925 6.654969 15.545232 1.410909 62.077034 0.11031587E+04 0.32158572E+05 12.519472 10.440173 0.508858 1.975575 0.999726 45.082875 136.207653 0.567073 0.370517 -1.115313 -0.016815 0.006520 0.112085 0.113526 0.041139 0.006716 0.024754 0.111034 -0.075262 -0.067661 -0.015877 0.083539 13.870986 11.191426 0.096688 -1.808825 16.325030 -1.825728 14.096501 0.000005 15 P 8.611715 10.125706 2.726384 1.396517 60.435841 0.11021049E+04 0.32040147E+05 12.099372 10.271775 0.546779 1.981103 0.999753 45.007971 134.693558 0.586861 0.359004 -1.126958 0.036285 0.047398 -0.087326 0.105778 -0.007875 -0.032932 0.015390 0.083707 -0.185115 -0.072230 -0.009468 0.081698 13.182722 11.753421 0.514433 -1.983728 11.439001 -0.743978 16.355743 0.000005 16 P 9.325475 8.189931 7.391682 1.410910 62.077030 0.11031586E+04 0.32158570E+05 12.519472 10.440173 0.508857 1.975574 0.999726 45.082872 136.207646 0.567073 0.370517 -1.115313 0.016814 -0.006520 0.112085 0.113526 0.041138 -0.006716 -0.024754 0.111036 -0.075264 -0.067662 -0.015878 0.083539 13.870985 11.191425 0.096688 1.808824 16.325028 1.825729 14.096501 0.000002 17 H 4.524645 11.101016 13.000020 0.448128 0.395433 0.23776576E+01 0.17553004E+02 0.966829 0.967605 -1.254502 2.494293 0.999957 1.938597 4.996234 0.561857 1.476653 -0.671605 0.013868 -0.022068 -0.012504 0.028908 -0.006425 -0.003166 0.013132 -0.009588 -0.005296 -0.011983 -0.005899 0.017882 0.957219 0.913416 -0.083278 -0.032648 0.995008 0.105028 0.963234 0.000007 18 H 5.397523 0.146965 8.685161 0.445250 0.356551 0.20394949E+01 0.14733776E+02 0.949203 0.931447 -1.288964 2.452572 0.999976 2.146127 5.777954 0.531483 1.595237 -0.647860 0.011885 0.011389 -0.002488 0.016648 0.002521 -0.001746 -0.002004 0.010444 -0.008037 -0.005469 -0.002128 0.007597 0.953888 0.887567 0.124428 -0.024682 1.138552 -0.011479 0.835544 0.000006 19 H 2.635683 0.089069 11.330173 0.253492 0.581743 0.38029276E+01 0.31990799E+02 1.299973 1.254753 -1.096511 2.431257 0.998348 3.067436 8.809344 0.468996 1.552493 -0.654581 0.006654 0.029777 -0.005527 0.031008 0.000606 0.003977 -0.000239 0.019359 -0.001586 -0.009450 -0.001844 0.011295 1.328520 1.097140 0.044972 -0.028565 1.752882 -0.092629 1.135538 0.000000 20 H 9.886935 2.257909 12.117806 0.307316 0.531392 0.29790058E+01 0.23311961E+02 1.171232 1.072028 -1.091868 2.461779 0.999960 2.578803 6.885259 0.541036 1.446679 -0.673776 -0.005780 0.023788 -0.005593 0.025111 0.000200 -0.009819 0.000598 -0.000596 0.019576 -0.009591 -0.002940 0.012531 1.231065 1.034210 -0.289675 0.065067 1.639768 -0.211219 1.019218 0.000005 21 H 3.742692 14.236259 13.109278 0.185367 0.849010 0.64036805E+01 0.59140098E+02 1.473775 1.476518 -0.719674 2.583799 0.999919 2.919518 7.787213 0.519487 1.276672 -0.713236 0.027668 0.016437 0.013699 0.034977 0.009590 0.006483 -0.001933 0.020771 0.030771 -0.019859 0.004571 0.015288 1.459990 1.692473 0.140053 0.120075 1.347430 0.033130 1.340066 -0.000002 22 H 2.225384 14.323844 13.463142 0.170699 0.839729 0.64672383E+01 0.61526447E+02 1.593311 1.584860 -1.369964 2.255604 0.994366 3.629293 10.738467 0.442048 1.456445 -0.671601 -0.009883 0.016981 0.024219 0.031186 -0.002147 -0.001556 0.005754 0.009567 0.048747 -0.014307 -0.003215 0.017523 1.590631 1.665294 -0.202709 -0.206560 1.497612 0.142915 1.608987 -0.000005 23 H 4.431447 13.442057 11.036645 0.176623 0.915672 0.71181186E+01 0.68050515E+02 1.593779 1.590580 -0.858102 2.508519 0.999311 3.176202 8.851488 0.480687 1.332838 -0.699889 0.030005 -0.000678 0.012208 0.032400 -0.002122 0.003285 0.014034 0.013303 -0.027847 -0.020619 0.008814 0.011806 1.583573 1.909315 0.012594 0.117886 1.338605 0.004582 1.502799 -0.000002 24 H 3.340350 12.423697 10.558847 0.171370 0.912932 0.71495066E+01 0.69933167E+02 1.698273 1.675260 -1.544529 2.171194 0.992398 3.827631 11.585640 0.425382 1.472041 -0.668006 -0.005051 -0.028439 -0.005232 0.029354 -0.000792 -0.003136 0.008195 0.004331 -0.037348 -0.016104 0.006040 0.010064 1.709093 1.520948 0.095157 -0.055531 2.082163 0.134790 1.524167 -0.000005 25 H 1.029723 13.914125 10.190307 0.139921 0.975043 0.74538669E+01 0.72181081E+02 1.662495 1.626252 -0.807125 2.513256 0.998735 3.372095 9.498661 0.475378 1.330532 -0.699271 -0.009926 0.007176 -0.036367 0.038374 -0.001361 0.009734 -0.002232 0.006495 0.033816 -0.009169 -0.007431 0.016600 1.675426 1.445034 -0.026253 0.051891 1.477196 -0.117496 2.104049 -0.000001 26 H 1.055864 12.735440 11.225808 0.139700 0.893328 0.67443252E+01 0.64708986E+02 1.647402 1.606330 -1.272875 2.284583 0.993746 3.740234 11.041115 0.444956 1.434705 -0.675486 -0.006208 -0.035311 0.002630 0.035949 0.004851 -0.003903 0.001491 -0.006548 -0.021512 -0.009546 0.000091 0.009455 1.671809 1.412875 0.102344 0.004941 2.183857 -0.024280 1.418695 -0.000003 27 H 11.325820 13.066481 13.412590 0.128469 0.871424 0.62150049E+01 0.57921634E+02 1.571118 1.509243 -0.981011 2.433466 0.998000 3.404425 9.629131 0.478188 1.374385 -0.688703 0.007676 -0.036031 0.014931 0.039750 -0.002067 -0.000853 -0.005528 -0.014530 0.003698 -0.008498 -0.001693 0.010191 1.595983 1.425484 -0.208142 0.015964 1.967883 -0.239713 1.394580 0.000002 28 H 9.765324 14.240713 14.664975 0.145804 0.961814 0.67000587E+01 0.63126933E+02 1.636078 1.534826 -0.882309 2.482894 0.999405 3.254046 9.018946 0.493059 1.318472 -0.701397 -0.020062 -0.018117 0.030740 0.040935 -0.005942 -0.012917 -0.001690 0.002099 0.008542 -0.014432 -0.000266 0.014698 1.673942 1.447743 0.154623 -0.278233 1.624753 -0.371616 1.949329 0.000004 29 H 9.201590 1.462223 14.046936 0.112061 1.056421 0.73266005E+01 0.70124771E+02 1.695042 1.566673 -0.803025 2.500468 0.999687 3.345691 9.146384 0.509392 1.256277 -0.714634 -0.028006 0.019584 0.034480 0.048547 -0.005205 -0.014936 -0.008077 0.002789 0.013723 -0.018938 0.001466 0.017473 1.748950 1.689965 -0.396074 -0.363379 1.849703 0.387166 1.707183 0.000004 30 H 0.006819 1.189076 10.767578 0.129516 0.943171 0.66456217E+01 0.63060387E+02 1.656526 1.558116 -1.082860 2.372494 0.997641 3.558890 10.199039 0.471183 1.369920 -0.688394 0.016604 0.015645 -0.039219 0.045372 -0.009755 -0.006031 0.000951 -0.002709 -0.002868 -0.011065 -0.001034 0.012100 1.689293 1.420932 0.059676 -0.258485 1.593789 -0.409295 2.053158 0.000001 31 H 1.158155 3.743884 4.846470 0.448128 0.395433 0.23776532E+01 0.17552964E+02 0.966828 0.967604 -1.254504 2.494292 0.999957 1.938595 4.996228 0.561857 1.476653 -0.671605 -0.013867 0.022068 -0.012504 0.028908 -0.006425 0.003166 -0.013132 -0.009588 -0.005296 -0.011983 -0.005899 0.017882 0.957219 0.913416 -0.083278 0.032648 0.995007 -0.105028 0.963233 0.000007 32 H 0.285277 14.697935 0.531611 0.445250 0.356550 0.20394900E+01 0.14733731E+02 0.949201 0.931446 -1.288964 2.452572 0.999976 2.146124 5.777943 0.531484 1.595237 -0.647860 -0.011885 -0.011389 -0.002488 0.016648 0.002521 0.001746 0.002004 0.010445 -0.008037 -0.005469 -0.002127 0.007597 0.953886 0.887566 0.124428 0.024682 1.138550 0.011479 0.835543 0.000006 33 H 3.047117 14.755831 3.176623 0.253492 0.581742 0.38029193E+01 0.31990714E+02 1.299972 1.254752 -1.096511 2.431258 0.998348 3.067433 8.809335 0.468996 1.552494 -0.654581 -0.006654 -0.029777 -0.005527 0.031008 0.000606 -0.003977 0.000239 0.019359 -0.001586 -0.009450 -0.001844 0.011295 1.328519 1.097139 0.044972 0.028565 1.752881 0.092629 1.135538 -0.000000 34 H 7.161465 12.586991 3.964256 0.307316 0.531391 0.29789975E+01 0.23311879E+02 1.171230 1.072027 -1.091868 2.461779 0.999960 2.578799 6.885245 0.541037 1.446679 -0.673776 0.005780 -0.023788 -0.005593 0.025111 0.000200 0.009819 -0.000598 -0.000596 0.019576 -0.009591 -0.002940 0.012531 1.231063 1.034208 -0.289675 -0.065067 1.639765 0.211218 1.019217 0.000005 35 H 1.940108 0.608641 4.955728 0.185366 0.849010 0.64036728E+01 0.59140004E+02 1.473774 1.476517 -0.719672 2.583799 0.999919 2.919516 7.787204 0.519487 1.276671 -0.713237 -0.027668 -0.016437 0.013699 0.034977 0.009590 -0.006483 0.001933 0.020771 0.030771 -0.019859 0.004571 0.015288 1.459989 1.692472 0.140053 -0.120075 1.347429 -0.033130 1.340065 -0.000002 36 H 3.457416 0.521056 5.309592 0.170700 0.839727 0.64672166E+01 0.61526187E+02 1.593308 1.584857 -1.369959 2.255607 0.994366 3.629286 10.738440 0.442048 1.456444 -0.671601 0.009883 -0.016981 0.024219 0.031186 -0.002147 0.001556 -0.005754 0.009567 0.048747 -0.014307 -0.003216 0.017523 1.590628 1.665291 -0.202709 0.206559 1.497609 -0.142914 1.608984 -0.000003 37 H 1.251353 1.402843 2.883095 0.176622 0.915671 0.71181058E+01 0.68050358E+02 1.593777 1.590579 -0.858099 2.508520 0.999311 3.176199 8.851476 0.480687 1.332838 -0.699889 -0.030005 0.000677 0.012208 0.032400 -0.002122 -0.003285 -0.014034 0.013303 -0.027847 -0.020619 0.008814 0.011806 1.583572 1.909313 0.012594 -0.117886 1.338604 -0.004582 1.502798 -0.000001 38 H 2.342450 2.421203 2.405297 0.171370 0.912934 0.71495272E+01 0.69933415E+02 1.698275 1.675262 -1.544529 2.171193 0.992398 3.827636 11.585656 0.425382 1.472039 -0.668006 0.005050 0.028438 -0.005232 0.029354 -0.000792 0.003136 -0.008195 0.004331 -0.037349 -0.016104 0.006039 0.010064 1.709094 1.520949 0.095157 0.055531 2.082166 -0.134790 1.524168 -0.000004 39 H 4.653077 0.930775 2.036757 0.139922 0.975042 0.74538569E+01 0.72180967E+02 1.662495 1.626251 -0.807126 2.513256 0.998735 3.372093 9.498657 0.475378 1.330533 -0.699271 0.009927 -0.007176 -0.036367 0.038375 -0.001361 -0.009734 0.002232 0.006495 0.033816 -0.009169 -0.007431 0.016600 1.675426 1.445033 -0.026253 -0.051891 1.477196 0.117496 2.104048 -0.000001 40 H 4.626936 2.109460 3.072258 0.139700 0.893328 0.67443288E+01 0.64709030E+02 1.647402 1.606331 -1.272874 2.284583 0.993746 3.740235 11.041119 0.444956 1.434705 -0.675486 0.006208 0.035311 0.002630 0.035949 0.004851 0.003903 -0.001491 -0.006548 -0.021512 -0.009546 0.000091 0.009455 1.671809 1.412875 0.102344 -0.004941 2.183858 0.024280 1.418695 -0.000002 41 H 5.722580 1.778419 5.259040 0.128469 0.871424 0.62150032E+01 0.57921613E+02 1.571118 1.509243 -0.981010 2.433466 0.998000 3.404424 9.629127 0.478188 1.374385 -0.688703 -0.007676 0.036031 0.014931 0.039750 -0.002067 0.000853 0.005527 -0.014530 0.003698 -0.008498 -0.001693 0.010191 1.595982 1.425484 -0.208141 -0.015964 1.967882 0.239713 1.394580 0.000003 42 H 7.283076 0.604187 6.511425 0.145803 0.961814 0.67000630E+01 0.63126982E+02 1.636079 1.534826 -0.882308 2.482894 0.999405 3.254047 9.018949 0.493059 1.318472 -0.701397 0.020062 0.018117 0.030740 0.040935 -0.005942 0.012918 0.001690 0.002099 0.008542 -0.014432 -0.000266 0.014699 1.673942 1.447743 0.154623 0.278233 1.624753 0.371616 1.949330 0.000004 43 H 7.846810 13.382677 5.893386 0.112061 1.056420 0.73265967E+01 0.70124705E+02 1.695039 1.566671 -0.803024 2.500468 0.999687 3.345688 9.146365 0.509393 1.256274 -0.714634 0.028006 -0.019584 0.034480 0.048547 -0.005205 0.014936 0.008077 0.002789 0.013723 -0.018938 0.001466 0.017473 1.748948 1.689962 -0.396073 0.363379 1.849700 -0.387165 1.707181 0.000004 44 H 5.675981 13.655824 2.614028 0.129515 0.943177 0.66456684E+01 0.63060940E+02 1.656532 1.558121 -1.082866 2.372490 0.997641 3.558902 10.199082 0.471183 1.369919 -0.688395 -0.016604 -0.015645 -0.039219 0.045372 -0.009755 0.006031 -0.000950 -0.002709 -0.002869 -0.011066 -0.001034 0.012100 1.689300 1.420936 0.059677 0.258487 1.593795 0.409298 2.053167 0.000001 45 H 6.840955 3.678566 11.460630 0.448129 0.395432 0.23776472E+01 0.17552910E+02 0.966827 0.967604 -1.254504 2.494293 0.999957 1.938593 4.996223 0.561857 1.476654 -0.671605 -0.013867 -0.022068 0.012504 0.028908 0.006425 -0.003167 -0.013132 -0.009588 -0.005296 -0.011983 -0.005899 0.017882 0.957218 0.913415 0.083278 -0.032648 0.995006 -0.105028 0.963232 0.000007 46 H 5.968077 7.569415 15.775489 0.445251 0.356549 0.20394865E+01 0.14733700E+02 0.949200 0.931445 -1.288965 2.452572 0.999976 2.146122 5.777936 0.531484 1.595236 -0.647860 -0.011885 0.011389 0.002488 0.016648 -0.002521 -0.001746 0.002004 0.010444 -0.008037 -0.005469 -0.002127 0.007597 0.953885 0.887565 -0.124428 -0.024682 1.138549 0.011479 0.835542 0.000006 47 H 8.729917 7.511519 13.130477 0.253492 0.581742 0.38029175E+01 0.31990692E+02 1.299971 1.254751 -1.096510 2.431258 0.998348 3.067432 8.809329 0.468997 1.552493 -0.654581 -0.006654 0.029777 0.005527 0.031008 -0.000606 0.003977 0.000239 0.019359 -0.001586 -0.009450 -0.001844 0.011295 1.328518 1.097139 -0.044972 -0.028565 1.752879 0.092629 1.135537 -0.000000 48 H 1.478665 9.680359 12.342844 0.307317 0.531391 0.29789962E+01 0.23311872E+02 1.171230 1.072027 -1.091868 2.461779 0.999960 2.578800 6.885253 0.541036 1.446681 -0.673776 0.005780 0.023788 0.005593 0.025111 -0.000200 -0.009819 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10.878528 0.000005 199 O 1.760531 10.731378 8.937922 -0.591943 39.078656 0.58858195E+03 0.14495471E+05 9.178852 7.606801 0.235369 2.118813 0.995984 28.302088 75.679050 0.674609 0.368662 -1.129711 -0.048622 0.014809 0.085821 0.099743 0.007544 -0.008534 0.018422 -0.019876 -0.268707 -0.092580 0.033778 0.058802 10.173208 16.416865 0.721654 -0.791957 6.703252 -0.675262 7.399507 0.000005 200 O 11.076914 10.934753 9.774476 -0.633082 39.704317 0.64274136E+03 0.16144425E+05 9.172628 7.892960 0.336578 2.136299 0.997124 29.012171 77.761249 0.670880 0.363475 -1.136324 0.101452 -0.039235 0.020102 0.110616 0.033264 -0.053780 0.029541 -0.038453 -0.126204 -0.092308 0.032822 0.059486 9.894693 12.595155 1.094921 -3.666782 6.326509 -0.249540 10.762415 0.000009 201 O 8.853802 9.635825 11.048060 -0.562062 38.304285 0.58612123E+03 0.14378932E+05 9.013899 7.556300 0.282728 2.141637 0.996283 27.801146 73.511398 0.683447 0.365310 -1.135509 -0.014957 -0.050100 0.053748 0.074984 0.025949 -0.001155 0.035643 0.160000 0.109794 -0.110898 0.044230 0.066668 9.971710 5.915168 -0.570479 -0.778358 7.776465 1.331813 16.223498 0.000006 202 O 8.658314 9.361194 13.270718 -0.622371 42.730249 0.63508874E+03 0.15904751E+05 9.726001 7.861421 0.167189 2.089747 0.996941 28.737874 76.915201 0.670216 0.364921 -1.135180 0.009727 -0.040210 -0.077378 0.087743 0.021726 0.026621 -0.059608 0.064343 0.034978 -0.087298 0.031198 0.056100 11.003487 5.861909 -0.478245 -0.618436 11.722794 -3.938005 15.425759 0.000010 203 O 8.262791 11.930846 13.609906 -0.576092 36.770704 0.56781382E+03 0.13840100E+05 8.754586 7.417353 0.345648 2.147737 0.997305 28.273470 74.878461 0.691591 0.363348 -1.135365 -0.019259 0.076769 -0.063414 0.101419 0.008926 0.002376 0.043207 0.157662 0.162668 -0.117241 0.050711 0.066529 9.503809 6.435324 0.069886 -1.487770 7.203419 1.307480 14.872683 0.000005 204 O 8.529883 12.272279 11.395401 -0.649606 34.652582 0.56961093E+03 0.13888130E+05 8.314763 7.342580 0.490931 2.167930 0.999023 29.315791 77.527642 0.707767 0.354936 -1.142588 -0.047276 0.017959 0.116174 0.126704 0.016618 0.008462 -0.045004 0.141513 0.080760 -0.102297 0.042515 0.059783 8.764290 6.085971 0.425737 0.203255 8.228200 -2.196192 11.978699 0.000010 205 O 0.350060 12.612227 0.794156 -0.643910 39.849241 0.59006513E+03 0.14541563E+05 9.246300 7.548837 0.235591 2.095892 0.997586 29.202950 78.120960 0.686284 0.362152 -1.134722 -0.098392 0.006538 -0.022638 0.101175 0.058638 -0.004839 -0.020217 0.036639 0.154640 -0.088511 0.026277 0.062235 10.398890 12.908770 4.919350 2.933688 10.872219 2.206508 7.415680 0.000001 206 O 9.761914 12.122345 16.196212 -0.602174 38.782859 0.59501458E+03 0.14712416E+05 9.146583 7.651020 0.209280 2.096678 0.996900 28.922084 77.812896 0.671440 0.368929 -1.128076 0.039578 0.061563 0.040286 0.083543 0.009307 0.001675 -0.066018 0.152802 0.130067 -0.124584 0.054964 0.069620 10.049927 15.655760 0.847326 2.239825 7.248306 -0.514648 7.245716 0.000003 207 O 10.631382 9.677390 15.587957 -0.626309 40.985038 0.60591622E+03 0.14984791E+05 9.393269 7.612846 0.379356 2.148197 0.997652 28.854170 76.541914 0.690487 0.358685 -1.140999 0.092077 -0.039496 0.043437 0.109201 0.085772 0.000444 -0.004477 0.040548 0.171248 -0.116759 0.055663 0.061096 10.658182 12.572729 4.260167 3.137009 10.119423 3.628667 9.282393 0.000007 208 O 1.247943 10.155396 0.215254 -0.578319 38.508375 0.56546698E+03 0.13797028E+05 9.101425 7.431922 0.162336 2.085068 0.997154 28.551007 76.163037 0.685333 0.366291 -1.130746 -0.053199 -0.075694 -0.021123 0.094899 0.007972 0.004917 -0.072324 0.161820 0.140598 -0.133811 0.057782 0.076029 10.208238 16.585115 0.042646 3.423355 6.626834 0.055011 7.412764 0.000017 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000002 The total net atomic charge of the unit cell is 0.000005 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= 22484 The rms potential error without charges in kcal/mol is= 8.90321 The rms potential error with partial charges in kcal/mol is= 3.05177 The RRMSE value at monopole order= 0.34277 The rms potential error with partial charges and cloud penetration in kcal/mol is= 3.04840 The RRMSE value at monopole order with cloud penetration is= 0.34239 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.16544 The RRMSE value at dipole order= 0.13090 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.15626 The RRMSE value at dipole order with cloud penetration= 0.12987 ****************************************************** 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.