64 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.119000 0.000000 0.000000 }, { -3.973457 8.207789 0.000000 }, { -2.572659 -4.103715 13.660889 }] Gd 1.579461 6.155928 6.570614 2.054357 Gd 1.579409 6.155845 0.259830 2.054354 Gd 0.993423 -2.051854 7.090275 2.054356 Gd 0.993475 -2.051771 13.401059 2.054354 H -1.889199 2.659412 6.699300 0.140743 H -1.799651 2.700430 5.147423 0.136153 H -0.097419 1.444659 6.699300 0.140902 H -0.186993 1.403600 5.147423 0.136497 H 7.188583 2.593663 0.131145 0.140743 H 7.190682 2.495190 1.683022 0.136155 H -0.056309 1.510235 0.131145 0.140902 H -0.058383 1.608749 1.683022 0.136497 H 4.462083 1.444662 6.961589 0.140743 H 4.372535 1.403644 8.513466 0.136154 H 2.670303 2.659415 6.961589 0.140902 H 2.759877 2.700474 8.513466 0.136497 H -4.615699 1.510411 13.529744 0.140743 H -4.617798 1.608884 11.977867 0.136155 H 2.629193 2.593839 13.529744 0.140902 H 2.631267 2.495325 11.977867 0.136497 C -0.468322 3.902144 6.034288 0.724915 C -1.266619 2.640688 5.955055 -0.310490 C -1.518307 0.201909 6.034288 0.723530 C -0.720011 1.463363 5.955055 -0.308348 C 6.689153 0.773266 0.796157 0.724915 C 7.476714 2.041453 0.875390 -0.310490 C 0.443131 3.330649 0.796157 0.723530 C -0.344428 2.062465 0.875390 -0.308349 C 3.041206 0.201930 7.626601 0.724915 C 3.839503 1.463386 7.705834 -0.310490 C 4.091191 3.902165 7.626601 0.723530 C 3.292895 2.640711 7.705834 -0.308349 C -4.116269 3.330808 12.864732 0.724915 C -4.903830 2.062621 12.785499 -0.310491 C 2.129753 0.773425 12.864732 0.723530 C 2.917312 2.041609 12.785499 -0.308348 C 0.922194 6.567918 3.415222 0.523848 C 2.236677 5.743856 3.415222 0.524354 C 1.650690 -2.463844 10.245667 0.523848 C 0.336207 -1.639782 10.245667 0.524354 O 0.757464 3.943180 5.793583 -0.620886 O -1.105444 4.929272 6.380728 -0.757129 O 0.395772 6.781335 4.527219 -0.603276 O 6.374903 0.160867 5.793583 -0.621121 O -0.881180 -0.825209 6.380728 -0.756473 O 2.763117 5.530468 4.527219 -0.603475 O 3.212878 7.859874 1.036861 -0.620886 O 5.487046 0.899169 0.449716 -0.757129 O 0.500722 6.948744 2.303226 -0.603276 O -0.054046 4.451836 1.036861 -0.621121 O 1.645233 3.204737 0.449716 -0.756472 O 2.658130 5.363000 2.303226 -0.603475 O 1.815420 0.160894 7.867306 -0.620886 O 3.678328 -0.825198 7.280161 -0.757130 O 2.177112 -2.677261 9.133670 -0.603276 O -3.802019 3.943207 7.867306 -0.621121 O 3.454064 4.929283 7.280161 -0.756473 O -0.190233 -1.426394 9.133670 -0.603475 O -0.639994 -3.755800 12.624028 -0.620886 O -2.914162 3.204905 13.211173 -0.757129 O 2.072162 -2.844670 11.357663 -0.603276 O 2.626930 -0.347762 12.624028 -0.621121 O 0.927651 0.899337 13.211173 -0.756472 O -0.085246 -1.258926 11.357663 -0.603475 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 Gd 1.579461 6.155928 6.570614 2.054357 131.295360 0.31627021E+04 0.10915697E+06 17.339937 15.500374 1.953647 2.343407 0.998211 78.138607 188.681826 0.622953 0.284877 -1.309047 -0.000365 -0.000461 0.027225 0.027232 0.042576 0.000056 -0.000174 0.170792 0.080661 -0.108865 0.026887 0.081978 18.934165 21.318884 -1.174181 -0.000135 18.626526 0.000025 16.857086 0.000017 2 Gd 1.579409 6.155845 0.259830 2.054354 131.295928 0.31627193E+04 0.10915773E+06 17.339998 15.500426 1.953628 2.343401 0.998211 78.138681 188.682215 0.622952 0.284877 -1.309047 0.000256 0.000530 -0.027226 0.027232 -0.040574 -0.000181 -0.000025 -0.172730 0.080662 -0.108865 0.026888 0.081978 18.934235 20.058798 -1.784251 0.000079 19.886768 -0.000109 16.857139 0.000017 3 Gd 0.993423 -2.051854 7.090275 2.054356 131.295698 0.31627122E+04 0.10915742E+06 17.339973 15.500404 1.953636 2.343404 0.998211 78.138652 188.682056 0.622952 0.284877 -1.309047 0.000365 0.000461 -0.027225 0.027232 0.042577 0.000056 -0.000174 0.170792 0.080662 -0.108865 0.026888 0.081978 18.934206 21.318931 -1.174188 -0.000138 18.626567 0.000026 16.857120 0.000017 4 Gd 0.993475 -2.051771 13.401059 2.054354 131.295986 0.31627212E+04 0.10915781E+06 17.340004 15.500432 1.953625 2.343400 0.998211 78.138694 188.682268 0.622951 0.284877 -1.309047 -0.000256 -0.000530 0.027226 0.027232 -0.040574 -0.000181 -0.000025 -0.172730 0.080663 -0.108865 0.026888 0.081978 18.934242 20.058804 -1.784252 0.000081 19.886776 -0.000111 16.857144 0.000018 5 H -1.889199 2.659412 6.699300 0.140743 1.035404 0.78923194E+01 0.77420968E+02 1.713803 1.654940 -1.100912 2.363855 0.996066 3.508149 9.901657 0.479801 1.301340 -0.704122 -0.005711 -0.015428 0.029100 0.033429 0.000550 -0.001107 -0.003011 -0.008233 0.026590 -0.008634 -0.001209 0.009843 1.738357 1.862881 -0.082142 -0.484511 1.552642 0.104900 1.799548 0.000005 6 H -1.799651 2.700430 5.147423 0.136153 1.056530 0.82508199E+01 0.80837662E+02 1.668336 1.640180 -0.743168 2.527202 0.999506 3.286582 8.904222 0.511296 1.222693 -0.724063 -0.002877 -0.017776 -0.022236 0.028613 -0.001421 0.002662 0.002768 -0.008383 0.018975 -0.008263 0.000507 0.007755 1.669680 1.576975 -0.048016 0.326287 1.489587 -0.074910 1.942478 0.000003 7 H -0.097419 1.444659 6.699300 0.140902 1.037836 0.79167411E+01 0.77739337E+02 1.718216 1.658841 -1.109059 2.360825 0.995972 3.513547 9.929761 0.478539 1.303450 -0.703667 0.005492 0.015217 0.028930 0.033146 0.000491 0.001204 0.003064 -0.008318 0.026697 -0.008701 -0.001217 0.009918 1.742958 1.867999 -0.082476 0.486903 1.556276 -0.105391 1.804600 0.000005 8 H -0.186993 1.403600 5.147423 0.136497 1.056888 0.82546127E+01 0.80893226E+02 1.669642 1.641300 -0.746679 2.525895 0.999477 3.286525 8.908358 0.510717 1.223800 -0.723818 0.002698 0.017705 -0.022087 0.028435 -0.001384 -0.002669 -0.002675 -0.008662 0.018844 -0.008346 0.000665 0.007680 1.671023 1.577957 -0.048067 -0.326977 1.490420 0.075073 1.944691 0.000004 9 H 7.188583 2.593663 0.131145 0.140743 1.035402 0.78923051E+01 0.77420772E+02 1.713799 1.654936 -1.100913 2.363855 0.996066 3.508145 9.901633 0.479802 1.301338 -0.704122 0.011398 0.011862 -0.029101 0.033429 0.003570 -0.002227 -0.002309 0.004244 0.026590 -0.008635 -0.001209 0.009844 1.738353 1.675973 -0.172623 0.305534 1.739542 -0.390386 1.799544 0.000005 10 H 7.190682 2.495190 1.683022 0.136155 1.056527 0.82507837E+01 0.80837204E+02 1.668331 1.640175 -0.743165 2.527203 0.999506 3.286576 8.904195 0.511297 1.222691 -0.724064 0.014746 0.010335 0.022236 0.028613 0.002406 0.001332 0.003602 0.007429 0.018974 -0.008263 0.000507 0.007755 1.669675 1.543837 -0.064055 -0.209598 1.522715 0.261040 1.942472 0.000004 11 H -0.056309 1.510235 0.131145 0.140902 1.037836 0.79167392E+01 0.77739299E+02 1.718215 1.658840 -1.109060 2.360824 0.995972 3.513545 9.929748 0.478540 1.303448 -0.703667 -0.011303 -0.011573 -0.028930 0.033146 0.003567 0.002233 0.002419 0.004389 0.026697 -0.008701 -0.001217 0.009918 1.742957 1.680152 -0.173413 -0.307018 1.744120 0.392327 1.804598 0.000005 12 H -0.058383 1.608749 1.683022 0.136497 1.056888 0.82546074E+01 0.80893160E+02 1.669641 1.641299 -0.746680 2.525895 0.999477 3.286524 8.908354 0.510717 1.223800 -0.723818 -0.014760 -0.010143 0.022087 0.028435 0.002539 -0.001245 -0.003568 0.007544 0.018844 -0.008346 0.000666 0.007680 1.671022 1.544743 -0.064146 0.210046 1.523634 -0.261592 1.944690 0.000004 13 H 4.462083 1.444662 6.961589 0.140743 1.035402 0.78923062E+01 0.77420804E+02 1.713801 1.654938 -1.100911 2.363856 0.996066 3.508146 9.901645 0.479801 1.301340 -0.704122 0.005711 0.015428 -0.029101 0.033429 0.000550 -0.001108 -0.003011 -0.008233 0.026590 -0.008635 -0.001209 0.009843 1.738355 1.862879 -0.082142 -0.484510 1.552641 0.104899 1.799546 0.000005 14 H 4.372535 1.403644 8.513466 0.136154 1.056528 0.82507972E+01 0.80837371E+02 1.668333 1.640177 -0.743165 2.527203 0.999506 3.286578 8.904203 0.511297 1.222691 -0.724064 0.002877 0.017776 0.022236 0.028613 -0.001421 0.002662 0.002768 -0.008383 0.018974 -0.008263 0.000507 0.007755 1.669677 1.576972 -0.048016 0.326286 1.489584 -0.074910 1.942474 0.000004 15 H 2.670303 2.659415 6.961589 0.140902 1.037836 0.79167340E+01 0.77739250E+02 1.718216 1.658840 -1.109058 2.360825 0.995972 3.513545 9.929754 0.478539 1.303450 -0.703667 -0.005492 -0.015217 -0.028930 0.033146 0.000491 0.001204 0.003064 -0.008318 0.026697 -0.008701 -0.001217 0.009918 1.742958 1.867998 -0.082476 0.486903 1.556275 -0.105390 1.804599 0.000005 16 H 2.759877 2.700474 8.513466 0.136497 1.056886 0.82545941E+01 0.80892990E+02 1.669639 1.641298 -0.746678 2.525896 0.999477 3.286521 8.908341 0.510717 1.223799 -0.723818 -0.002698 -0.017705 0.022087 0.028435 -0.001384 -0.002669 -0.002675 -0.008662 0.018844 -0.008346 0.000665 0.007680 1.671020 1.577955 -0.048067 -0.326976 1.490418 0.075073 1.944688 0.000004 17 H -4.615699 1.510411 13.529744 0.140743 1.035401 0.78922945E+01 0.77420646E+02 1.713798 1.654936 -1.100912 2.363855 0.996066 3.508143 9.901628 0.479802 1.301339 -0.704122 -0.011398 -0.011862 0.029101 0.033429 0.003570 -0.002227 -0.002309 0.004245 0.026590 -0.008635 -0.001209 0.009844 1.738352 1.675972 -0.172623 0.305533 1.739542 -0.390386 1.799543 0.000005 18 H -4.617798 1.608884 11.977867 0.136155 1.056528 0.82507908E+01 0.80837296E+02 1.668332 1.640176 -0.743166 2.527203 0.999506 3.286577 8.904201 0.511297 1.222691 -0.724064 -0.014746 -0.010335 -0.022236 0.028613 0.002406 0.001332 0.003602 0.007429 0.018974 -0.008263 0.000507 0.007755 1.669676 1.543838 -0.064055 -0.209598 1.522716 0.261041 1.942473 0.000004 19 H 2.629193 2.593839 13.529744 0.140902 1.037836 0.79167397E+01 0.77739303E+02 1.718215 1.658839 -1.109061 2.360824 0.995972 3.513545 9.929747 0.478540 1.303448 -0.703667 0.011303 0.011573 0.028930 0.033146 0.003567 0.002233 0.002419 0.004389 0.026697 -0.008701 -0.001217 0.009918 1.742957 1.680152 -0.173413 -0.307018 1.744120 0.392327 1.804598 0.000005 20 H 2.631267 2.495325 11.977867 0.136497 1.056887 0.82546015E+01 0.80893081E+02 1.669640 1.641298 -0.746680 2.525895 0.999477 3.286522 8.908345 0.510717 1.223799 -0.723818 0.014760 0.010143 -0.022087 0.028435 0.002539 -0.001245 -0.003568 0.007543 0.018844 -0.008346 0.000665 0.007680 1.671021 1.544742 -0.064146 0.210045 1.523633 -0.261592 1.944689 0.000003 21 C -0.468322 3.902144 6.034288 0.724915 20.403628 0.21413694E+03 0.42706674E+04 6.973661 5.256522 0.013430 2.091329 0.999665 20.504907 56.560812 0.634695 0.483879 -1.012238 0.013233 0.038650 -0.001243 0.040871 -0.027196 0.012165 -0.038864 -0.036183 0.352880 -0.091792 -0.036463 0.128255 8.043579 8.837420 1.171832 -1.177635 11.029541 0.976232 4.263776 0.000010 22 C -1.266619 2.640688 5.955055 -0.310490 28.468482 0.37327687E+03 0.84942416E+04 8.088319 6.330764 -0.060523 1.973772 0.998707 29.333754 84.473818 0.668498 0.402636 -1.067295 0.077840 -0.102169 0.008564 0.128728 0.005882 -0.002748 0.002313 -0.011725 0.177911 -0.038077 -0.021362 0.059439 9.374143 6.900909 0.375516 -0.187888 15.404409 0.421654 5.817111 0.000003 23 C -1.518307 0.201909 6.034288 0.723530 20.430391 0.21447185E+03 0.42790531E+04 6.979298 5.260424 0.014939 2.091213 0.999689 20.523863 56.625904 0.634492 0.483841 -1.012250 -0.014263 -0.038001 -0.001417 0.040615 -0.027365 -0.012461 0.039025 -0.035848 0.354055 -0.092033 -0.036700 0.128733 8.050332 8.845084 1.173844 1.178798 11.039130 -0.976830 4.266783 0.000009 24 C -0.720011 1.463363 5.955055 -0.308348 28.393483 0.37210438E+03 0.84600565E+04 8.068535 6.316085 -0.051238 1.976980 0.998687 29.285420 84.269691 0.670093 0.402034 -1.067801 -0.079106 0.103581 0.008604 0.130618 0.005566 0.003121 -0.002620 -0.013799 0.175006 -0.038183 -0.020329 0.058512 9.349774 6.886163 0.374119 0.188681 15.354798 -0.420529 5.808360 0.000004 25 C 6.689153 0.773266 0.796157 0.724915 20.403611 0.21413674E+03 0.42706622E+04 6.973656 5.256520 0.013429 2.091329 0.999665 20.504900 56.560784 0.634695 0.483879 -1.012238 -0.029022 -0.028752 0.001243 0.040871 -0.002678 -0.040281 -0.005985 0.065108 0.352880 -0.091792 -0.036463 0.128255 8.043574 9.694165 1.586585 1.391821 10.172781 -0.634581 4.263775 0.000009 26 C 7.476714 2.041453 0.875390 -0.310490 28.468493 0.37327723E+03 0.84942512E+04 8.088322 6.330768 -0.060522 1.973772 0.998707 29.333756 84.473809 0.668498 0.402636 -1.067295 0.125877 -0.025544 -0.008565 0.128728 0.008247 0.003279 -0.001465 -0.001954 0.177912 -0.038077 -0.021362 0.059439 9.374146 13.495353 3.567946 0.461389 8.809970 0.014616 5.817114 0.000003 27 C 0.443131 3.330649 0.796157 0.723530 20.430391 0.21447176E+03 0.42790510E+04 6.979297 5.260423 0.014939 2.091213 0.999689 20.523859 56.625887 0.634492 0.483841 -1.012250 0.027989 0.029396 0.001416 0.040615 -0.002915 0.040555 0.005789 0.065165 0.354055 -0.092033 -0.036700 0.128733 8.050333 9.701810 1.588598 -1.392863 10.182405 0.635366 4.266782 0.000010 28 C -0.344428 2.062465 0.875390 -0.308349 28.393507 0.37210476E+03 0.84600669E+04 8.068540 6.316088 -0.051239 1.976979 0.998687 29.285430 84.269725 0.670093 0.402034 -1.067801 -0.127701 0.026068 -0.008604 0.130618 0.008864 -0.003718 0.001667 -0.000172 0.175006 -0.038183 -0.020329 0.058512 9.349780 13.453460 3.553407 -0.460723 8.787518 -0.013413 5.808363 0.000003 29 C 3.041206 0.201930 7.626601 0.724915 20.403623 0.21413689E+03 0.42706660E+04 6.973659 5.256521 0.013431 2.091330 0.999665 20.504902 56.560787 0.634695 0.483879 -1.012239 -0.013233 -0.038650 0.001243 0.040871 -0.027196 0.012165 -0.038864 -0.036183 0.352880 -0.091792 -0.036463 0.128255 8.043576 8.837417 1.171830 -1.177635 11.029537 0.976232 4.263775 0.000009 30 C 3.839503 1.463386 7.705834 -0.310490 28.468473 0.37327675E+03 0.84942374E+04 8.088316 6.330763 -0.060520 1.973773 0.998707 29.333739 84.473745 0.668498 0.402636 -1.067295 -0.077841 0.102169 -0.008564 0.128728 0.005882 -0.002748 0.002313 -0.011725 0.177911 -0.038077 -0.021362 0.059439 9.374139 6.900906 0.375517 -0.187888 15.404402 0.421653 5.817108 0.000004 31 C 4.091191 3.902165 7.626601 0.723530 20.430384 0.21447177E+03 0.42790510E+04 6.979296 5.260423 0.014940 2.091213 0.999689 20.523858 56.625884 0.634492 0.483841 -1.012250 0.014263 0.038001 0.001417 0.040615 -0.027365 -0.012461 0.039025 -0.035848 0.354055 -0.092033 -0.036700 0.128733 8.050330 8.845082 1.173844 1.178797 11.039126 -0.976829 4.266782 0.000010 32 C 3.292895 2.640711 7.705834 -0.308349 28.393484 0.37210444E+03 0.84600577E+04 8.068534 6.316085 -0.051237 1.976980 0.998687 29.285416 84.269663 0.670093 0.402034 -1.067801 0.079106 -0.103582 -0.008604 0.130618 0.005566 0.003120 -0.002620 -0.013799 0.175006 -0.038183 -0.020329 0.058512 9.349772 6.886163 0.374120 0.188682 15.354795 -0.420529 5.808359 0.000003 33 C -4.116269 3.330808 12.864732 0.724915 20.403611 0.21413674E+03 0.42706624E+04 6.973656 5.256520 0.013430 2.091329 0.999665 20.504900 56.560782 0.634695 0.483879 -1.012239 0.029021 0.028752 -0.001243 0.040871 -0.002678 -0.040281 -0.005985 0.065108 0.352880 -0.091792 -0.036463 0.128255 8.043573 9.694164 1.586584 1.391821 10.172781 -0.634581 4.263775 0.000009 34 C -4.903830 2.062621 12.785499 -0.310491 28.468499 0.37327733E+03 0.84942539E+04 8.088323 6.330769 -0.060522 1.973772 0.998707 29.333760 84.473824 0.668498 0.402636 -1.067295 -0.125877 0.025544 0.008565 0.128728 0.008247 0.003279 -0.001466 -0.001954 0.177912 -0.038077 -0.021362 0.059439 9.374147 13.495355 3.567947 0.461389 8.809971 0.014616 5.817114 0.000004 35 C 2.129753 0.773425 12.864732 0.723530 20.430392 0.21447178E+03 0.42790514E+04 6.979297 5.260423 0.014939 2.091213 0.999689 20.523860 56.625889 0.634492 0.483841 -1.012250 -0.027989 -0.029396 -0.001417 0.040615 -0.002915 0.040555 0.005789 0.065166 0.354055 -0.092033 -0.036700 0.128733 8.050333 9.701811 1.588598 -1.392863 10.182405 0.635366 4.266782 0.000010 36 C 2.917312 2.041609 12.785499 -0.308348 28.393500 0.37210465E+03 0.84600636E+04 8.068538 6.316087 -0.051239 1.976979 0.998687 29.285423 84.269693 0.670093 0.402034 -1.067801 0.127701 -0.026068 0.008604 0.130618 0.008864 -0.003718 0.001667 -0.000172 0.175006 -0.038183 -0.020329 0.058512 9.349778 13.453457 3.553406 -0.460724 8.787515 -0.013413 5.808361 0.000003 37 C 0.922194 6.567918 3.415222 0.523848 23.423420 0.26763569E+03 0.56324167E+04 7.432563 5.780738 -0.004024 2.050514 0.999275 23.049601 64.887959 0.621586 0.468224 -1.022634 -0.127275 0.079790 0.000000 0.150218 0.111750 0.013016 0.020762 -0.108198 -0.295313 -0.100629 -0.074937 0.175566 8.322563 6.616890 -1.437858 -0.324396 5.224731 -0.517458 13.126069 0.000009 38 C 2.236677 5.743856 3.415222 0.524354 23.444881 0.26791952E+03 0.56403966E+04 7.439806 5.785772 -0.007400 2.048997 0.999307 23.063940 64.959147 0.620942 0.468543 -1.022367 0.127197 -0.079741 0.000000 0.150126 0.112178 -0.012331 -0.019669 -0.108612 -0.295240 -0.100379 -0.075425 0.175803 8.331128 6.622680 -1.439165 0.324969 5.229258 0.518372 13.141447 0.000010 39 C 1.650690 -2.463844 10.245667 0.523848 23.423419 0.26763569E+03 0.56324161E+04 7.432561 5.780737 -0.004023 2.050514 0.999275 23.049595 64.887921 0.621587 0.468224 -1.022634 0.127275 -0.079790 -0.000000 0.150218 0.111750 0.013016 0.020761 -0.108198 -0.295313 -0.100629 -0.074937 0.175566 8.322561 6.616888 -1.437858 -0.324396 5.224730 -0.517458 13.126065 0.000009 40 C 0.336207 -1.639782 10.245667 0.524354 23.444880 0.26791951E+03 0.56403964E+04 7.439807 5.785772 -0.007401 2.048997 0.999307 23.063940 64.959154 0.620942 0.468543 -1.022367 -0.127197 0.079741 -0.000000 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0.242872 2.099087 0.998196 28.991479 77.457925 0.685585 0.363861 -1.133183 -0.034090 0.034688 -0.091657 0.103761 0.086787 -0.032205 0.029710 -0.111798 0.095826 -0.130366 0.040785 0.089581 10.242809 7.591208 -0.370431 -3.082414 6.337017 1.063541 16.800201 -0.000006 44 O 6.374903 0.160867 5.793583 -0.621121 32.822138 0.51577979E+03 0.12215942E+05 7.972125 6.924402 0.760307 2.291592 0.997756 27.616517 71.000820 0.741843 0.348603 -1.152574 0.013349 0.049181 -0.057124 0.076552 -0.001776 0.011734 0.039198 0.144080 0.124124 -0.103493 0.040887 0.062605 8.562648 12.806399 1.563118 1.447773 7.245677 0.538973 5.635870 0.000001 45 O -0.881180 -0.825209 6.380728 -0.756473 49.741372 0.73507072E+03 0.19108597E+05 10.701387 8.403614 0.077613 2.018240 0.998073 31.304099 85.575990 0.653991 0.360275 -1.137948 -0.057705 0.049371 -0.005076 0.076112 -0.044525 0.003825 0.006522 -0.099410 0.250347 -0.108637 0.024629 0.084008 12.398883 11.909278 -4.745886 3.416356 16.820053 -3.865089 8.467319 -0.000001 46 O 2.763117 5.530468 4.527219 -0.603475 38.896165 0.58090246E+03 0.14262381E+05 9.128892 7.507258 0.239344 2.098166 0.998172 28.990178 77.451837 0.685688 0.363823 -1.133216 0.034323 -0.035175 -0.091233 0.103628 0.086952 0.032158 -0.029477 -0.110990 0.096642 -0.130336 0.041061 0.089274 10.241983 7.590028 -0.370168 3.082357 6.336187 -1.062896 16.799732 -0.000006 47 O 3.212878 7.859874 1.036861 -0.620886 32.809904 0.51555962E+03 0.12209192E+05 7.969686 6.922553 0.757346 2.290662 0.997777 27.611493 70.979049 0.742016 0.348566 -1.152627 0.038516 0.033621 0.056830 0.076443 -0.057329 -0.029873 -0.027858 -0.088256 0.123474 -0.103557 0.040387 0.063169 8.559933 7.072799 -1.210726 0.145345 12.972742 -1.537079 5.634257 0.000001 48 O 5.487046 0.899169 0.449716 -0.757129 49.721289 0.73470432E+03 0.19096130E+05 10.698044 8.400790 0.071999 2.016820 0.998033 31.297604 85.543422 0.654206 0.360213 -1.138031 0.068555 -0.030282 0.004874 0.075103 0.011352 -0.004203 -0.006534 0.129795 0.251509 -0.107998 0.023592 0.084406 12.395466 19.605403 -1.016642 4.965785 9.116449 -1.390136 8.464545 -0.000001 49 O 0.500722 6.948744 2.303226 -0.603276 38.900324 0.58100588E+03 0.14265598E+05 9.129823 7.508310 0.242874 2.099087 0.998196 28.991466 77.457871 0.685585 0.363861 -1.133183 -0.046076 0.015569 0.091657 0.103761 0.097678 0.040774 -0.016041 -0.066803 0.095826 -0.130366 0.040785 0.089581 10.242798 6.865700 -0.721654 2.300383 7.062513 -2.310981 16.800181 -0.000006 50 O -0.054046 4.451836 1.036861 -0.621121 32.822113 0.51577922E+03 0.12215925E+05 7.972119 6.924397 0.760307 2.291592 0.997756 27.616513 71.000796 0.741843 0.348603 -1.152574 -0.038450 -0.033445 0.057124 0.076551 -0.057609 0.030168 0.027641 -0.086583 0.124124 -0.103493 0.040887 0.062606 8.562643 7.075362 -1.211318 -0.145728 12.976702 1.537950 5.635864 0.000001 51 O 1.645233 3.204737 0.449716 -0.756472 49.741382 0.73507087E+03 0.19108602E+05 10.701389 8.403615 0.077613 2.018240 0.998073 31.304092 85.575969 0.653991 0.360275 -1.137948 -0.069582 0.030426 0.005075 0.076112 0.011371 0.004204 0.006285 0.131510 0.250346 -0.108637 0.024629 0.084008 12.398887 19.610289 -1.017764 -4.967499 9.119049 1.390827 8.467322 -0.000001 52 O 2.658130 5.363000 2.303226 -0.603475 38.896127 0.58090163E+03 0.14262356E+05 9.128885 7.507251 0.239344 2.098166 0.998172 28.990171 77.451803 0.685688 0.363823 -1.133216 0.046616 -0.015566 0.091232 0.103628 0.097464 -0.040544 0.016100 -0.067562 0.096642 -0.130335 0.041061 0.089274 10.241974 6.864597 -0.721354 -2.299776 7.061609 2.311217 16.799717 -0.000006 53 O 1.815420 0.160894 7.867306 -0.620886 32.809886 0.51555919E+03 0.12209180E+05 7.969684 6.922551 0.757347 2.290663 0.997777 27.611483 70.979022 0.742016 0.348566 -1.152627 0.013478 0.049317 0.056830 0.076443 -0.000946 -0.012058 -0.039026 0.144677 0.123473 -0.103556 0.040387 0.063169 8.559931 12.802228 1.562944 -1.446822 7.243308 -0.538938 5.634257 0.000001 54 O 3.678328 -0.825198 7.280161 -0.757130 49.721304 0.73470508E+03 0.19096154E+05 10.698045 8.400794 0.071999 2.016820 0.998033 31.297614 85.543442 0.654206 0.360213 -1.138031 -0.057128 0.048510 0.004873 0.075103 -0.043864 -0.004050 -0.006630 -0.098318 0.251510 -0.107999 0.023592 0.084407 12.395465 11.905364 -4.744292 -3.414987 16.816486 3.863849 8.464545 -0.000001 55 O 2.177112 -2.677261 9.133670 -0.603276 38.900303 0.58100567E+03 0.14265591E+05 9.129818 7.508307 0.242876 2.099088 0.998196 28.991461 77.457835 0.685586 0.363861 -1.133183 0.034090 -0.034688 0.091657 0.103761 0.086787 -0.032205 0.029710 -0.111797 0.095826 -0.130365 0.040785 0.089581 10.242792 7.591197 -0.370430 -3.082408 6.337008 1.063540 16.800171 -0.000006 56 O -3.802019 3.943207 7.867306 -0.621121 32.822146 0.51577995E+03 0.12215947E+05 7.972126 6.924403 0.760305 2.291592 0.997756 27.616520 71.000835 0.741843 0.348603 -1.152574 -0.013349 -0.049181 0.057124 0.076551 -0.001776 0.011734 0.039198 0.144080 0.124125 -0.103493 0.040887 0.062605 8.562650 12.806401 1.563118 1.447773 7.245678 0.538973 5.635871 0.000001 57 O 3.454064 4.929283 7.280161 -0.756473 49.741343 0.73507028E+03 0.19108583E+05 10.701382 8.403611 0.077612 2.018240 0.998073 31.304095 85.575966 0.653992 0.360275 -1.137948 0.057705 -0.049371 0.005076 0.076112 -0.044525 0.003825 0.006522 -0.099410 0.250347 -0.108637 0.024629 0.084008 12.398877 11.909272 -4.745882 3.416354 16.820043 -3.865086 8.467315 -0.000001 58 O -0.190233 -1.426394 9.133670 -0.603475 38.896173 0.58090256E+03 0.14262385E+05 9.128893 7.507258 0.239343 2.098165 0.998172 28.990181 77.451847 0.685688 0.363823 -1.133216 -0.034323 0.035175 0.091233 0.103628 0.086952 0.032158 -0.029477 -0.110990 0.096643 -0.130336 0.041061 0.089274 10.241984 7.590028 -0.370168 3.082357 6.336188 -1.062896 16.799738 -0.000005 59 O -0.639994 -3.755800 12.624028 -0.620886 32.809877 0.51555908E+03 0.12209176E+05 7.969681 6.922549 0.757347 2.290663 0.997777 27.611482 70.979007 0.742016 0.348566 -1.152627 -0.038516 -0.033621 -0.056830 0.076443 -0.057328 -0.029873 -0.027858 -0.088255 0.123473 -0.103556 0.040387 0.063169 8.559928 7.072795 -1.210727 0.145345 12.972734 -1.537078 5.634254 0.000001 60 O -2.914162 3.204905 13.211173 -0.757129 49.721314 0.73470475E+03 0.19096145E+05 10.698048 8.400794 0.071998 2.016819 0.998033 31.297611 85.543455 0.654205 0.360213 -1.138030 -0.068555 0.030281 -0.004873 0.075103 0.011352 -0.004203 -0.006534 0.129795 0.251509 -0.107998 0.023592 0.084406 12.395471 19.605411 -1.016643 4.965788 9.116453 -1.390136 8.464549 -0.000001 61 O 2.072162 -2.844670 11.357663 -0.603276 38.900269 0.58100492E+03 0.14265568E+05 9.129812 7.508302 0.242876 2.099088 0.998196 28.991453 77.457806 0.685586 0.363861 -1.133183 0.046076 -0.015569 -0.091657 0.103761 0.097678 0.040774 -0.016041 -0.066802 0.095825 -0.130365 0.040784 0.089581 10.242785 6.865693 -0.721653 2.300380 7.062506 -2.310978 16.800158 -0.000006 62 O 2.626930 -0.347762 12.624028 -0.621121 32.822112 0.51577920E+03 0.12215924E+05 7.972119 6.924397 0.760306 2.291592 0.997756 27.616513 71.000797 0.741843 0.348603 -1.152574 0.038450 0.033445 -0.057124 0.076551 -0.057609 0.030168 0.027641 -0.086583 0.124125 -0.103493 0.040887 0.062605 8.562643 7.075363 -1.211318 -0.145728 12.976701 1.537949 5.635864 0.000001 63 O 0.927651 0.899337 13.211173 -0.756472 49.741393 0.73507107E+03 0.19108609E+05 10.701391 8.403616 0.077612 2.018240 0.998073 31.304097 85.575986 0.653991 0.360275 -1.137948 0.069582 -0.030426 -0.005076 0.076112 0.011371 0.004204 0.006285 0.131510 0.250346 -0.108637 0.024629 0.084008 12.398888 19.610292 -1.017764 -4.967500 9.119051 1.390827 8.467323 -0.000001 64 O -0.085246 -1.258926 11.357663 -0.603475 38.896143 0.58090189E+03 0.14262364E+05 9.128888 7.507253 0.239343 2.098166 0.998172 28.990174 77.451821 0.685688 0.363823 -1.133216 -0.046616 0.015566 -0.091233 0.103628 0.097464 -0.040544 0.016101 -0.067562 0.096642 -0.130336 0.041061 0.089274 10.241979 6.864599 -0.721354 -2.299776 7.061611 2.311218 16.799726 -0.000006 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000233 The total net atomic charge of the unit cell is -0.000004 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= 19300 The rms potential error without charges in kcal/mol is= 6.52101 The rms potential error with partial charges in kcal/mol is= 1.50167 The RRMSE value at monopole order= 0.23028 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.50048 The RRMSE value at monopole order with cloud penetration is= 0.23010 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.85562 The RRMSE value at dipole order= 0.13121 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.84658 The RRMSE value at dipole order with cloud penetration= 0.12982 ****************************************************** 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.