208 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 16.023000 0.000000 0.000000 }, { 8.011515 14.290842 0.000000 }, { 8.011490 -0.000003 14.290856 }] Tb 14.579176 12.571224 6.668828 1.999241 Tb 13.310954 7.498262 1.616153 1.992355 Tb 6.567676 8.865038 0.476600 1.999233 Tb 21.322458 13.938000 5.529275 1.992356 Tb 18.584922 7.622019 5.425809 1.999234 Tb 17.316710 12.674691 0.352841 1.992356 Tb 10.573431 13.814242 1.719619 1.999235 Tb 9.305201 8.761571 6.792587 1.992354 Tb 17.466829 1.719615 7.622028 1.999242 Tb 18.735051 6.792577 12.674703 1.992355 Tb 25.478329 5.425801 13.814256 1.999233 Tb 10.723547 0.352839 8.761581 1.992356 Tb 13.461083 6.668820 8.865047 1.999234 Tb 14.729295 1.616148 13.938015 1.992356 Tb 21.472574 0.476597 12.571237 1.999235 Tb 22.740804 5.529268 7.498269 1.992354 H 12.940184 10.758145 3.515551 0.071934 H 14.766808 12.870332 3.129697 0.077027 H 20.951683 10.678116 3.629877 0.072012 H 22.778303 8.565930 4.015731 0.077024 H 16.945934 10.775294 3.612728 0.072013 H 18.772555 11.161146 5.724917 0.077027 H 8.934434 10.660967 3.532700 0.072007 H 10.761057 10.275115 1.420511 0.077027 H 19.105821 3.532694 10.775305 0.071934 H 17.279197 1.420507 11.161159 0.077027 H 11.094322 3.612723 10.660979 0.072012 H 9.267702 5.724909 10.275125 0.077024 H 15.100071 3.515545 10.678128 0.072013 H 13.273450 3.129693 8.565939 0.077027 H 23.111571 3.629872 10.758156 0.072007 H 21.284948 4.015724 12.870345 0.077027 C 13.605137 10.239387 3.911407 0.210254 C 15.144946 9.599157 5.251890 -0.045151 C 15.007148 8.665966 4.232952 -0.002424 C 15.620828 7.378361 3.922840 0.664942 C 16.027813 9.697764 6.396587 0.647538 C 15.611220 13.081836 3.455529 0.241336 C 17.245566 13.476263 4.798869 0.000061 C 17.686199 13.592019 3.525554 0.023798 C 19.009700 13.824960 2.912476 0.655478 C 17.745482 13.623458 6.149355 0.630473 C 21.616639 11.196874 3.234021 0.210111 C 23.156451 11.837104 1.893538 -0.045130 C 23.018653 12.770296 2.912476 -0.002439 C 23.632335 14.057901 3.222588 0.664941 C 8.016319 11.738497 0.748841 0.647529 C 7.599715 8.354425 3.689899 0.241336 C 9.234062 7.959999 2.346559 0.000065 C 9.674693 7.844242 3.619874 0.023794 C 10.998192 7.611302 4.232952 0.655483 C 9.733980 7.812803 0.996073 0.630463 C 17.610888 10.379438 3.093970 0.210109 C 19.150697 9.038957 2.453740 -0.045158 C 19.012901 10.057894 1.520547 -0.002425 C 19.626583 10.368006 0.232941 0.664945 C 20.033563 7.894261 2.552347 0.647544 C 19.616966 10.835315 5.936422 0.241341 C 21.251310 9.491976 6.330849 0.000055 C 21.691944 10.765290 6.446605 0.023797 C 23.015444 11.378367 6.679546 0.655480 C 21.751227 8.141491 6.478045 0.630475 C 9.599388 11.056824 4.051458 0.210124 C 11.139199 12.397304 4.691688 -0.045157 C 11.001400 11.378367 5.624881 -0.002425 C 11.615079 11.068256 6.912487 0.664931 C 12.022068 13.542001 4.593081 0.647540 C 11.605469 10.600946 1.209006 0.241344 C 13.239817 11.944286 0.814579 0.000076 C 13.680448 10.670972 0.698823 0.023784 C 15.003947 10.057895 0.465882 0.655484 C 13.739736 13.294770 0.667383 0.630475 C 18.440868 4.051452 10.379449 0.210255 C 16.901059 4.691682 9.038966 -0.045151 C 17.038857 5.624873 10.057904 -0.002424 C 16.425177 6.912478 10.368016 0.664942 C 16.018192 4.593075 7.894269 0.647538 C 16.434785 1.209003 10.835327 0.241336 C 14.800439 0.814576 9.491987 0.000061 C 14.359806 0.698820 10.765302 0.023797 C 13.036305 0.465879 11.378380 0.655478 C 14.300523 0.667381 8.141501 0.630473 C 10.429366 3.093965 11.056835 0.210111 C 8.889554 2.453735 12.397318 -0.045131 C 9.027352 1.520543 11.378380 -0.002439 C 8.413670 0.232938 11.068268 0.664941 C 24.029686 2.552342 13.542015 0.647529 C 24.446290 5.936414 10.600957 0.241336 C 22.811943 6.330840 11.944297 0.000065 C 22.371312 6.446597 10.670982 0.023794 C 21.047813 6.679537 10.057904 0.655483 C 22.312025 6.478036 13.294783 0.630463 C 14.435117 3.911401 11.196886 0.210109 C 12.895308 5.251882 11.837116 -0.045158 C 13.033104 4.232945 12.770309 -0.002425 C 12.419422 3.922833 14.057915 0.664945 C 12.012442 6.396578 11.738509 0.647544 C 12.429039 3.455524 8.354434 0.241341 C 10.794695 4.798863 7.960007 0.000055 C 10.354061 3.525549 7.844251 0.023797 C 9.030561 2.912472 7.611310 0.655480 C 10.294778 6.149348 7.812811 0.630475 C 22.446617 3.234015 10.239398 0.210124 C 20.906806 1.893535 9.599168 -0.045157 C 21.044605 2.912472 8.665975 -0.002425 C 20.430926 3.222583 7.378369 0.664931 C 20.023937 0.748838 9.697775 0.647541 C 20.440536 3.689893 13.081850 0.241344 C 18.806188 2.346553 13.476277 0.000076 C 18.365557 3.619867 13.592033 0.023784 C 17.042058 4.232944 13.824974 0.655484 C 18.306269 0.996069 13.623473 0.630475 N 13.996098 9.060393 3.389791 -0.424948 N 14.230034 10.628098 5.040385 -0.458795 N 15.875599 13.154719 4.737419 -0.493312 N 16.644705 13.330497 2.649525 -0.458856 N 22.007601 12.375868 3.755637 -0.424911 N 22.241536 10.808163 2.105043 -0.458757 N 7.864095 8.281542 2.408009 -0.493306 N 8.633198 8.105765 4.495903 -0.458858 N 18.001851 10.901054 1.914975 -0.424910 N 18.235784 9.250461 3.482682 -0.458753 N 19.881344 9.553427 6.009305 -0.493304 N 20.650450 11.641319 6.185082 -0.458859 N 9.990348 10.535208 5.230453 -0.424910 N 10.224287 12.185800 3.662746 -0.458757 N 11.869850 11.882835 1.136123 -0.493311 N 12.638952 9.794943 0.960346 -0.458868 N 18.049907 5.230446 10.901065 -0.424948 N 17.815971 3.662741 9.250471 -0.458795 N 16.170406 1.136120 9.553437 -0.493312 N 15.401300 0.960342 11.641331 -0.458856 N 10.038404 1.914971 10.535219 -0.424911 N 9.804469 3.482676 12.185813 -0.458757 N 24.181910 6.009297 11.882847 -0.493306 N 23.412807 6.185074 9.794953 -0.458858 N 14.044154 3.389785 12.375881 -0.424910 N 13.810221 5.040378 10.808174 -0.458753 N 12.164661 4.737412 8.281551 -0.493305 N 11.395555 2.649520 8.105774 -0.458859 N 22.055657 3.755631 9.060403 -0.424910 N 21.821718 2.105039 10.628110 -0.458757 N 20.176155 2.408004 13.154733 -0.493311 N 19.407053 4.495896 13.330510 -0.458868 O 15.109694 6.719553 2.961065 -0.645579 O 16.567786 6.891043 4.567358 -0.683136 O 17.019635 8.978935 6.503769 -0.651482 O 15.741001 10.613807 7.261184 -0.657616 O 19.107441 13.676335 1.680605 -0.616896 O 19.948647 14.197951 3.659888 -0.674453 O 18.960026 14.102202 6.362289 -0.762320 O 17.053288 13.327638 7.116846 -0.639470 O 15.109687 0.425866 4.184363 -0.645578 O 16.567780 0.254376 2.578070 -0.683139 O 9.008143 12.457327 0.641659 -0.651483 O 15.740997 10.822452 14.175100 -0.657612 O 11.095932 7.759926 5.464823 -0.616896 O 11.937140 7.238311 3.485540 -0.674463 O 10.948523 7.334060 0.783139 -0.762309 O 9.041787 8.108624 0.028582 -0.639468 O 27.126941 11.329777 13.864988 -0.645580 O 28.585032 9.723486 14.036479 -0.683139 O 21.025387 7.787079 1.833517 -0.651486 O 19.746750 7.029664 3.468391 -0.657621 O 23.113186 12.610238 6.530921 -0.616900 O 23.954391 10.630956 7.052537 -0.674454 O 22.965769 7.928558 6.956789 -0.762321 O 21.059032 7.174001 6.182224 -0.639468 O 11.103944 10.106482 7.571296 -0.645577 O 12.562039 11.712773 7.399805 -0.683129 O 13.013891 13.649182 5.311911 -0.651490 O 3.723743 0.115755 3.677037 -0.657614 O 15.101686 8.826024 0.614507 -0.616894 O 15.942896 10.805306 0.092891 -0.674454 O 14.954280 13.507704 0.188639 -0.762322 O 5.036028 -0.028582 0.963204 -0.639468 O 16.936311 7.571286 11.329791 -0.645579 O 15.478219 7.399796 9.723498 -0.683136 O 15.026370 5.311904 7.787087 -0.651482 O 16.305004 3.677032 7.029672 -0.657616 O 12.938564 0.614504 12.610251 -0.616896 O 12.097358 0.092888 10.630968 -0.674453 O 13.085979 0.188637 7.928567 -0.762320 O 14.992717 0.963201 7.174010 -0.639471 O 16.936318 13.864973 10.106493 -0.645578 O 15.478225 14.036463 11.712786 -0.683139 O 23.037862 1.833512 13.649197 -0.651483 O 16.305008 3.468387 0.115756 -0.657612 O 20.950073 6.530913 8.826033 -0.616896 O 20.108865 7.052528 10.805316 -0.674463 O 21.097482 6.956779 13.507717 -0.762309 O 14.992728 6.182218 -0.028582 -0.639468 O 4.919064 2.961062 0.425868 -0.645580 O 3.460973 4.567353 0.254377 -0.683139 O 11.020618 6.503760 12.457339 -0.651486 O 12.299255 7.261175 10.822465 -0.657621 O 8.932819 1.680601 7.759935 -0.616900 O 8.091614 3.659883 7.238319 -0.674454 O 9.080236 6.362281 7.334067 -0.762321 O 10.986973 7.116838 8.108632 -0.639469 O 20.942061 4.184357 6.719560 -0.645577 O 19.483966 2.578066 6.891051 -0.683129 O 19.032114 0.641657 8.978945 -0.651490 O 28.322262 14.175084 10.613819 -0.657614 O 16.944319 5.464815 13.676349 -0.616894 O 16.103109 3.485533 14.197965 -0.674454 O 17.091725 0.783135 14.102217 -0.762322 O 18.998462 0.028579 13.327652 -0.639468 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 Tb 14.579176 12.571224 6.668828 1.999241 110.467134 0.25447222E+04 0.82909640E+05 15.105848 13.602445 2.455459 2.491823 0.999812 75.356489 174.911809 0.689472 0.272662 -1.327815 -0.017070 0.057870 0.127950 0.141463 -0.062824 0.037387 0.076803 -0.211932 0.331007 -0.189547 0.026536 0.163011 16.161556 21.059743 1.535953 -1.486749 14.848993 1.528001 12.575934 -0.000001 2 Tb 13.310954 7.498262 1.616153 1.992355 129.516128 0.29616765E+04 0.10007849E+06 16.910579 14.712747 2.566700 2.515940 0.999715 76.338471 179.590888 0.661335 0.274082 -1.328034 -0.014174 -0.104141 -0.003172 0.105149 0.022355 -0.055667 -0.034112 -0.071967 -0.231354 -0.108062 0.012087 0.095975 19.089077 17.605920 2.157229 0.236355 15.936384 5.279894 23.724928 0.000000 3 Tb 6.567676 8.865038 0.476600 1.999233 110.470839 0.25448318E+04 0.82914190E+05 15.106275 13.602823 2.455446 2.491817 0.999812 75.357065 174.914776 0.689455 0.272666 -1.327809 -0.017074 -0.057866 -0.127957 0.141468 0.062790 -0.037416 0.076797 -0.211918 0.331020 -0.189534 0.026530 0.163004 16.162011 21.060343 -1.535984 1.486771 14.849413 1.528098 12.576278 -0.000000 4 Tb 21.322458 13.938000 5.529275 1.992356 129.512071 0.29615583E+04 0.10007344E+06 16.910164 14.712387 2.566698 2.515940 0.999715 76.338057 179.588620 0.661348 0.274080 -1.328038 -0.014175 0.104139 0.003190 0.105148 -0.022396 0.055621 -0.034113 -0.071958 -0.231381 -0.108029 0.012035 0.095994 19.088608 17.605521 -2.157209 -0.236398 15.935998 5.279683 23.724304 0.000000 5 Tb 18.584922 7.622019 5.425809 1.999234 110.471957 0.25448570E+04 0.82915192E+05 15.106383 13.602888 2.455449 2.491817 0.999812 75.357027 174.914697 0.689454 0.272665 -1.327810 -0.017075 -0.127957 0.057871 0.141469 -0.037418 -0.062820 -0.076785 -0.271478 0.152376 -0.189556 0.026559 0.162996 16.162165 21.060711 1.486755 1.536118 12.576264 -1.528094 14.849521 -0.000000 6 Tb 17.316710 12.674691 0.352841 1.992356 129.513771 0.29616081E+04 0.10007552E+06 16.910305 14.712518 2.566702 2.515941 0.999715 76.338118 179.588979 0.661345 0.274080 -1.328038 -0.014174 0.003189 -0.104142 0.105150 0.055616 0.022356 0.034135 0.079713 0.223626 -0.108034 0.012057 0.095977 19.088752 17.605680 -0.236426 2.157247 23.724447 -5.279740 15.936128 0.000000 7 Tb 10.573431 13.814242 1.719619 1.999235 110.469081 0.25447773E+04 0.82911917E+05 15.106064 13.602628 2.455460 2.491821 0.999812 75.356800 174.913259 0.689464 0.272664 -1.327813 -0.017072 0.127956 -0.057873 0.141469 0.037384 0.062792 -0.076783 -0.271470 0.152370 -0.189524 0.026531 0.162993 16.161794 21.060078 -1.486774 -1.535960 12.576099 -1.528041 14.849205 -0.000000 8 Tb 9.305201 8.761571 6.792587 1.992354 129.517215 0.29616959E+04 0.10007927E+06 16.910666 14.712778 2.566695 2.515938 0.999715 76.338342 179.590418 0.661336 0.274082 -1.328036 -0.014174 -0.003190 0.104142 0.105150 -0.055660 -0.022389 0.034138 0.079701 0.223634 -0.108062 0.012050 0.096012 19.089227 17.606129 0.236371 -2.157180 23.725143 -5.279952 15.936408 0.000000 9 Tb 17.466829 1.719615 7.622028 1.999242 110.466999 0.25447183E+04 0.82909479E+05 15.105833 13.602432 2.455459 2.491823 0.999812 75.356477 174.911735 0.689472 0.272662 -1.327815 0.017070 -0.057870 -0.127950 0.141462 -0.062823 0.037387 0.076803 -0.211932 0.331007 -0.189547 0.026536 0.163011 16.161540 21.059721 1.535952 -1.486747 14.848978 1.527999 12.575922 -0.000000 10 Tb 18.735051 6.792577 12.674703 1.992355 129.516122 0.29616764E+04 0.10007849E+06 16.910578 14.712747 2.566700 2.515940 0.999715 76.338472 179.590888 0.661335 0.274082 -1.328034 0.014174 0.104141 0.003172 0.105149 0.022355 -0.055667 -0.034112 -0.071967 -0.231354 -0.108062 0.012087 0.095975 19.089076 17.605919 2.157229 0.236356 15.936384 5.279893 23.724926 0.000000 11 Tb 25.478329 5.425801 13.814256 1.999233 110.470808 0.25448308E+04 0.82914152E+05 15.106271 13.602820 2.455446 2.491817 0.999812 75.357061 174.914756 0.689455 0.272666 -1.327809 0.017074 0.057866 0.127957 0.141468 0.062790 -0.037416 0.076797 -0.211918 0.331020 -0.189534 0.026530 0.163004 16.162008 21.060339 -1.535983 1.486770 14.849410 1.528097 12.576275 -0.000000 12 Tb 10.723547 0.352839 8.761581 1.992356 129.512110 0.29615594E+04 0.10007349E+06 16.910168 14.712390 2.566698 2.515940 0.999715 76.338062 179.588645 0.661348 0.274080 -1.328038 0.014175 -0.104139 -0.003190 0.105148 -0.022396 0.055621 -0.034113 -0.071958 -0.231381 -0.108029 0.012035 0.095994 19.088612 17.605525 -2.157209 -0.236398 15.936002 5.279685 23.724309 0.000000 13 Tb 13.461083 6.668820 8.865047 1.999234 110.471903 0.25448555E+04 0.82915128E+05 15.106377 13.602883 2.455449 2.491817 0.999812 75.357022 174.914666 0.689454 0.272665 -1.327810 0.017075 0.127957 -0.057871 0.141469 -0.037418 -0.062820 -0.076785 -0.271478 0.152376 -0.189556 0.026559 0.162996 16.162158 21.060702 1.486754 1.536117 12.576259 -1.528093 14.849515 -0.000001 14 Tb 14.729295 1.616148 13.938015 1.992356 129.513838 0.29616099E+04 0.10007560E+06 16.910312 14.712523 2.566702 2.515941 0.999715 76.338126 179.589020 0.661345 0.274080 -1.328038 0.014174 -0.003189 0.104142 0.105151 0.055617 0.022356 0.034135 0.079713 0.223627 -0.108034 0.012057 0.095977 19.088760 17.605688 -0.236425 2.157248 23.724458 -5.279743 15.936134 0.000000 15 Tb 21.472574 0.476597 12.571237 1.999235 110.469035 0.25447760E+04 0.82911862E+05 15.106059 13.602623 2.455460 2.491821 0.999812 75.356795 174.913232 0.689465 0.272664 -1.327813 0.017072 -0.127956 0.057873 0.141469 0.037384 0.062792 -0.076783 -0.271470 0.152370 -0.189524 0.026531 0.162993 16.161788 21.060071 -1.486774 -1.535959 12.576095 -1.528040 14.849200 -0.000000 16 Tb 22.740804 5.529268 7.498269 1.992354 129.517277 0.29616977E+04 0.10007935E+06 16.910672 14.712784 2.566695 2.515938 0.999715 76.338350 179.590459 0.661336 0.274082 -1.328035 0.014174 0.003190 -0.104142 0.105150 -0.055660 -0.022389 0.034138 0.079701 0.223634 -0.108062 0.012050 0.096012 19.089234 17.606136 0.236371 -2.157181 23.725153 -5.279954 15.936414 0.000000 17 H 12.940184 10.758145 3.515551 0.071934 1.005679 0.72104009E+01 0.70272639E+02 1.759772 1.645571 -1.280731 2.251615 0.993326 4.044538 11.992202 0.446246 1.408332 -0.679337 -0.037453 0.025561 -0.021791 0.050308 -0.006120 0.012630 -0.000407 -0.005651 -0.011632 -0.015818 0.002550 0.013268 1.812247 2.101574 -0.465434 0.334130 1.686182 -0.237848 1.648986 0.000001 18 H 14.766808 12.870332 3.129697 0.077027 1.032704 0.70641540E+01 0.68111470E+02 1.761749 1.607328 -1.143943 2.326197 0.994748 3.805310 11.018187 0.463197 1.371451 -0.687714 -0.048159 -0.005840 -0.015639 0.050970 0.002394 0.000898 -0.000672 0.027316 -0.002562 -0.013483 -0.000856 0.014339 1.849542 2.514319 0.266393 0.426749 1.438878 0.068940 1.595430 0.000001 19 H 20.951683 10.678116 3.629877 0.072012 1.005401 0.72079397E+01 0.70241972E+02 1.759396 1.645253 -1.280332 2.251843 0.993333 4.043657 11.988638 0.446308 1.408269 -0.679351 -0.037430 -0.025550 0.021778 0.050280 0.006114 -0.012640 -0.000408 -0.005641 -0.011630 -0.015824 0.002552 0.013272 1.811844 2.101066 0.465254 -0.334001 1.685822 -0.237758 1.648646 0.000001 20 H 22.778303 8.565930 4.015731 0.077024 1.032729 0.70643438E+01 0.68113715E+02 1.761770 1.607344 -1.143957 2.326190 0.994748 3.805362 11.018349 0.463198 1.371441 -0.687716 -0.048162 0.005845 0.015636 0.050973 -0.002400 -0.000909 -0.000668 0.027317 -0.002563 -0.013484 -0.000858 0.014342 1.849566 2.514359 -0.266397 -0.426762 1.438891 0.068942 1.595448 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2.054073 0.996682 29.535772 80.162767 0.663327 0.368675 -1.127464 0.065920 -0.054223 0.076391 0.114547 -0.044914 -0.017470 0.029537 0.036013 0.068325 -0.062620 0.000211 0.062410 9.893994 14.128098 0.677446 3.683831 7.160206 0.853517 8.393679 0.000000 204 O 28.322262 14.175084 10.613819 -0.657614 35.832082 0.59822568E+03 0.14784422E+05 8.584856 7.583685 0.365317 2.139446 0.997217 29.356314 78.486879 0.687448 0.360518 -1.136694 -0.067482 -0.038992 -0.089844 0.118938 -0.043801 -0.002914 -0.020330 -0.032422 0.127815 -0.069790 0.017246 0.052545 8.900680 6.866877 -0.655292 1.433881 9.487525 -2.984028 10.347638 0.000003 205 O 16.944319 5.464815 13.676349 -0.616894 38.847523 0.63634076E+03 0.15981860E+05 9.162069 7.919796 0.149585 2.079047 0.996629 29.056120 78.484948 0.659780 0.369632 -1.128862 -0.053637 -0.043156 0.042742 0.081032 0.025321 0.053357 0.004410 -0.120748 0.193685 -0.112796 0.029260 0.083536 9.900517 7.073263 0.542318 -0.212500 15.961955 1.320524 6.666333 0.000000 206 O 16.103109 3.485533 14.197965 -0.674454 37.727543 0.58128318E+03 0.14264762E+05 8.856218 7.451110 0.343599 2.126025 0.997831 29.416990 78.405777 0.696857 0.358167 -1.138406 0.044614 0.095466 0.009144 0.105772 0.035184 0.018239 -0.002874 -0.016413 0.147588 -0.063051 0.009621 0.053430 9.593627 12.849177 4.702321 -0.736694 10.122547 -0.805661 5.809158 -0.000000 207 O 17.091725 0.783135 14.102217 -0.762322 53.707751 0.86664274E+03 0.23518074E+05 11.404188 9.214103 -0.249781 1.905218 0.997702 32.635002 91.691051 0.614394 0.367365 -1.130374 0.058587 0.041882 0.001448 0.072032 0.039154 -0.015360 0.011658 0.108402 0.140069 -0.092025 0.034779 0.057246 13.071958 17.326740 2.823892 -2.072599 12.062013 -4.147560 9.827121 0.000000 208 O 18.998462 0.028579 13.327652 -0.639468 41.384847 0.66960579E+03 0.17076630E+05 9.633083 8.153645 -0.027909 2.008532 0.995767 29.954398 82.218168 0.645071 0.372319 -1.123935 -0.037670 0.009946 -0.000798 0.038970 -0.058128 0.044988 0.035896 -0.031369 0.182616 -0.110020 0.029749 0.080271 10.561736 9.898927 -2.082528 -1.616596 13.372073 -1.989446 8.414209 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000146 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= 92902 The rms potential error without charges in kcal/mol is= 7.76016 The rms potential error with partial charges in kcal/mol is= 1.47070 The RRMSE value at monopole order= 0.18952 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.45536 The RRMSE value at monopole order with cloud penetration is= 0.18754 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.68139 The RRMSE value at dipole order= 0.21667 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.66833 The RRMSE value at dipole order with cloud penetration= 0.21499 ****************************************************** 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.