52 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.485600 0.000000 0.000000 }, { -0.767007 9.491560 0.000000 }, { 0.000000 0.000000 13.128100 }] Gd 8.146829 0.076977 10.092621 2.067387 Gd 4.198068 4.668803 3.528571 2.067387 Gd -0.428236 9.414583 3.035479 2.067385 Gd 3.520525 4.822757 9.599529 2.067389 C 3.934707 1.187394 7.211265 -0.055887 C 3.237348 0.030373 7.544719 -0.055653 C 4.919651 1.179801 6.222719 -0.078786 C 3.714894 2.437433 8.016018 0.619710 C 2.082410 0.093966 8.503070 0.624932 C 5.747660 2.442178 5.876138 0.666923 C -0.075411 3.558386 0.647215 -0.055888 C 0.621949 4.715407 0.980669 -0.055653 C 7.425246 3.565979 12.786769 -0.078786 C 0.144402 2.308347 1.451968 0.619710 C 1.776887 4.651814 1.939020 0.624932 C 6.597236 2.303602 12.440188 0.666923 C 3.783886 8.304166 5.916835 -0.055888 C 5.248252 -0.030373 5.583381 -0.055653 C 2.798942 8.311759 6.905381 -0.078785 C 4.003699 7.054127 5.112082 0.619710 C 5.636183 9.397594 4.625030 0.624932 C 1.970933 7.049382 7.251962 0.666923 C 7.794004 5.933174 12.480885 -0.055888 C 7.096644 4.776153 12.147431 -0.055652 C 0.293347 5.925581 0.341331 -0.078785 C 7.574191 7.183213 11.676132 0.619710 C 5.941706 4.839746 11.189080 0.624932 C 1.121357 7.187958 0.687912 0.666923 O 1.258674 1.057360 8.387543 -0.678960 O 1.145048 8.700913 9.348520 -0.599400 O 3.546315 3.546996 7.452822 -0.596824 O 6.870814 2.540891 6.419641 -0.542835 O 5.256641 3.247063 5.067447 -0.733940 O 3.737460 2.357704 9.275003 -0.636668 O 2.600622 3.688420 1.823493 -0.678960 O 1.947241 5.536427 2.784470 -0.599400 O 0.312981 1.198784 0.888772 -0.596824 O 5.474082 2.204889 12.983691 -0.542835 O 7.088255 1.498717 11.631497 -0.733940 O 0.121837 2.388076 2.710953 -0.636668 O 6.459919 8.434200 4.740557 -0.678961 O 6.573545 0.790647 3.779580 -0.599400 O 4.172278 5.944564 5.675278 -0.596824 O 0.847779 6.950669 6.708459 -0.542835 O 2.461952 6.244497 8.060653 -0.733940 O 3.981133 7.133856 3.853097 -0.636668 O 5.117971 5.803140 11.304607 -0.678960 O 5.771352 3.955133 10.343630 -0.599400 O 7.405612 8.292776 12.239328 -0.596824 O 2.244511 7.286671 0.144409 -0.542836 O 0.630338 7.992843 1.496603 -0.733940 O 7.596756 7.103484 10.417147 -0.636668 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 8.146829 0.076977 10.092621 2.067387 113.403090 0.28303234E+04 0.95101730E+05 15.798962 14.659811 1.893356 2.330050 0.999128 77.289795 184.722914 0.640180 0.284742 -1.307952 -0.053675 0.014181 -0.014919 0.057487 0.119064 0.334209 0.118814 0.320511 0.061451 -0.260340 -0.209172 0.469512 16.864684 16.108593 -2.546833 -5.374500 16.626220 -0.065848 17.859239 -0.000031 2 Gd 4.198068 4.668803 3.528571 2.067387 113.403161 0.28303254E+04 0.95101816E+05 15.798971 14.659817 1.893353 2.330049 0.999128 77.289798 184.722946 0.640179 0.284742 -1.307952 0.053675 -0.014181 -0.014919 0.057487 0.119064 -0.334209 -0.118815 0.320511 0.061451 -0.260340 -0.209172 0.469512 16.864695 16.108602 -2.546837 5.374503 16.626229 0.065841 17.859254 -0.000031 3 Gd -0.428236 9.414583 3.035479 2.067385 113.403167 0.28303261E+04 0.95101845E+05 15.798972 14.659820 1.893349 2.330048 0.999128 77.289800 184.722963 0.640179 0.284742 -1.307952 0.053675 -0.014181 0.014919 0.057487 0.119064 0.334210 0.118814 0.320512 0.061450 -0.260340 -0.209173 0.469513 16.864694 16.108602 -2.546832 -5.374503 16.626229 -0.065849 17.859251 -0.000031 4 Gd 3.520525 4.822757 9.599529 2.067389 113.402868 0.28303158E+04 0.95101407E+05 15.798937 14.659786 1.893367 2.330053 0.999128 77.289761 184.722739 0.640180 0.284742 -1.307953 -0.053675 0.014181 0.014919 0.057487 0.119064 -0.334209 -0.118815 0.320512 0.061451 -0.260340 -0.209172 0.469512 16.864658 16.108567 -2.546831 5.374491 16.626195 0.065840 17.859213 -0.000031 5 C 3.934707 1.187394 7.211265 -0.055887 43.365111 0.48097708E+03 0.11604996E+05 10.896057 7.439542 -0.174598 1.944139 0.998566 28.736931 83.880532 0.588283 0.431518 -1.054044 -0.001988 -0.022454 -0.015636 0.027434 -0.022674 0.023711 -0.020904 0.011692 0.024533 -0.027774 -0.018036 0.045810 13.560287 11.015172 1.891325 -5.279829 17.513350 3.020377 12.152339 -0.000007 6 C 3.237348 0.030373 7.544719 -0.055653 43.887362 0.48831667E+03 0.11828443E+05 11.006958 7.507320 -0.214444 1.930700 0.998440 28.851429 84.419047 0.584226 0.432812 -1.053108 0.020334 0.003669 -0.015298 0.025709 -0.019891 0.023699 -0.020804 -0.008858 0.052712 -0.030365 -0.015635 0.046000 13.753025 13.408687 1.615514 -6.703050 16.069348 1.723433 11.781041 -0.000005 7 C 4.919651 1.179801 6.222719 -0.078786 45.435752 0.53707953E+03 0.13309528E+05 11.192691 7.840122 -0.281361 1.889808 0.998823 29.969676 88.405478 0.575896 0.429179 -1.056390 -0.023946 -0.031935 0.006617 0.040460 -0.026937 0.018068 -0.010028 0.005792 0.046900 -0.035397 -0.002416 0.037813 13.642915 11.776991 1.796779 -5.926027 17.198934 1.393270 11.952820 -0.000009 8 C 3.714894 2.437433 8.016018 0.619710 22.936532 0.25673934E+03 0.53886627E+04 7.626313 5.803385 -0.255727 1.970189 0.999323 22.905659 66.040055 0.593220 0.491928 -1.002322 -0.005801 0.016013 0.015048 0.022726 0.039136 0.008662 -0.045361 0.200332 -0.134074 -0.115369 -0.014517 0.129886 8.798719 4.482277 -0.716844 -0.311246 12.355871 1.809597 9.558009 0.000002 9 C 2.082410 0.093966 8.503070 0.624932 22.765163 0.25562659E+03 0.53655942E+04 7.593035 5.792234 -0.315893 1.946579 0.999294 23.088863 66.818259 0.592894 0.492173 -1.001057 -0.013285 0.011225 0.016804 0.024184 0.044965 0.091290 0.042782 -0.077275 0.010903 -0.112930 -0.007752 0.120682 8.744812 9.647550 -0.665985 -4.104280 7.827569 -1.645159 8.759316 0.000001 10 C 5.747660 2.442178 5.876138 0.666923 21.991325 0.24901324E+03 0.52219502E+04 7.597520 5.878749 -0.742844 1.830651 0.995429 22.915331 67.515339 0.561199 0.520450 -0.981633 0.009950 0.075748 -0.041447 0.086917 -0.026680 -0.083754 0.083340 -0.041920 0.071642 -0.102641 -0.036073 0.138714 8.537116 8.844020 0.755872 1.386172 9.830091 -2.523534 6.937236 0.000006 11 C -0.075411 3.558386 0.647215 -0.055888 43.365115 0.48097718E+03 0.11605000E+05 10.896059 7.439543 -0.174599 1.944139 0.998566 28.736939 83.880572 0.588283 0.431518 -1.054044 0.001988 0.022454 -0.015635 0.027434 -0.022674 -0.023711 0.020904 0.011692 0.024533 -0.027774 -0.018036 0.045810 13.560288 11.015175 1.891321 5.279835 17.513338 -3.020382 12.152350 -0.000007 12 C 0.621949 4.715407 0.980669 -0.055653 43.887392 0.48831716E+03 0.11828458E+05 11.006963 7.507324 -0.214445 1.930699 0.998440 28.851438 84.419089 0.584225 0.432812 -1.053108 -0.020335 -0.003668 -0.015298 0.025709 -0.019891 -0.023699 0.020804 -0.008858 0.052711 -0.030365 -0.015635 0.046000 13.753032 13.408704 1.615509 6.703064 16.069337 -1.723435 11.781057 -0.000006 13 C 7.425246 3.565979 12.786769 -0.078786 45.435784 0.53708006E+03 0.13309545E+05 11.192698 7.840128 -0.281363 1.889807 0.998823 29.969695 88.405566 0.575895 0.429179 -1.056390 0.023946 0.031935 0.006617 0.040460 -0.026937 -0.018068 0.010028 0.005792 0.046901 -0.035397 -0.002416 0.037813 13.642922 11.777001 1.796770 5.926039 17.198927 -1.393276 11.952839 -0.000009 14 C 0.144402 2.308347 1.451968 0.619710 22.936518 0.25673917E+03 0.53886578E+04 7.626309 5.803383 -0.255725 1.970190 0.999323 22.905645 66.039994 0.593220 0.491928 -1.002322 0.005801 -0.016013 0.015048 0.022727 0.039136 -0.008662 0.045361 0.200333 -0.134074 -0.115369 -0.014518 0.129886 8.798714 4.482275 -0.716844 0.311249 12.355860 -1.809598 9.558007 0.000002 15 C 1.776887 4.651814 1.939020 0.624932 22.765161 0.25562653E+03 0.53655933E+04 7.593037 5.792235 -0.315895 1.946578 0.999294 23.088874 66.818318 0.592893 0.492173 -1.001056 0.013285 -0.011225 0.016805 0.024184 0.044965 -0.091290 -0.042782 -0.077275 0.010902 -0.112930 -0.007752 0.120682 8.744814 9.647550 -0.665988 4.104279 7.827573 1.645159 8.759319 0.000001 16 C 6.597236 2.303602 12.440188 0.666923 21.991321 0.24901331E+03 0.52219510E+04 7.597516 5.878748 -0.742843 1.830652 0.995429 22.915309 67.515227 0.561200 0.520449 -0.981633 -0.009950 -0.075748 -0.041447 0.086918 -0.026679 0.083754 -0.083340 -0.041920 0.071641 -0.102641 -0.036073 0.138714 8.537110 8.844016 0.755870 -1.386171 9.830080 2.523532 6.937233 0.000006 17 C 3.783886 8.304166 5.916835 -0.055888 43.365118 0.48097717E+03 0.11604999E+05 10.896059 7.439543 -0.174598 1.944139 0.998566 28.736934 83.880546 0.588283 0.431518 -1.054044 0.001988 0.022454 0.015635 0.027434 -0.022674 0.023711 -0.020904 0.011692 0.024532 -0.027774 -0.018036 0.045810 13.560289 11.015174 1.891325 -5.279831 17.513351 3.020378 12.152341 -0.000006 18 C 5.248252 -0.030373 5.583381 -0.055653 43.887346 0.48831650E+03 0.11828438E+05 11.006954 7.507318 -0.214445 1.930699 0.998440 28.851423 84.419020 0.584226 0.432812 -1.053108 -0.020335 -0.003668 0.015298 0.025710 -0.019891 0.023699 -0.020804 -0.008858 0.052712 -0.030365 -0.015635 0.046000 13.753021 13.408683 1.615513 -6.703048 16.069342 1.723432 11.781037 -0.000006 19 C 2.798942 8.311759 6.905381 -0.078785 45.435759 0.53707961E+03 0.13309531E+05 11.192692 7.840123 -0.281361 1.889808 0.998823 29.969679 88.405494 0.575895 0.429179 -1.056390 0.023946 0.031935 -0.006617 0.040460 -0.026937 0.018068 -0.010028 0.005792 0.046900 -0.035397 -0.002416 0.037813 13.642917 11.776992 1.796779 -5.926028 17.198937 1.393270 11.952822 -0.000010 20 C 4.003699 7.054127 5.112082 0.619710 22.936527 0.25673928E+03 0.53886609E+04 7.626312 5.803385 -0.255727 1.970189 0.999323 22.905653 66.040031 0.593220 0.491928 -1.002322 0.005800 -0.016013 -0.015048 0.022726 0.039136 0.008662 -0.045361 0.200332 -0.134074 -0.115369 -0.014517 0.129886 8.798718 4.482277 -0.716844 -0.311246 12.355868 1.809597 9.558008 0.000002 21 C 5.636183 9.397594 4.625030 0.624932 22.765162 0.25562658E+03 0.53655939E+04 7.593034 5.792233 -0.315893 1.946579 0.999294 23.088860 66.818243 0.592894 0.492173 -1.001057 0.013285 -0.011225 -0.016805 0.024184 0.044965 0.091290 0.042782 -0.077274 0.010903 -0.112930 -0.007752 0.120682 8.744811 9.647549 -0.665984 -4.104280 7.827568 -1.645158 8.759316 0.000001 22 C 1.970933 7.049382 7.251962 0.666923 21.991324 0.24901324E+03 0.52219502E+04 7.597520 5.878749 -0.742844 1.830651 0.995429 22.915333 67.515350 0.561199 0.520450 -0.981632 -0.009950 -0.075748 0.041447 0.086918 -0.026680 -0.083754 0.083339 -0.041920 0.071642 -0.102641 -0.036073 0.138714 8.537116 8.844020 0.755872 1.386172 9.830092 -2.523534 6.937236 0.000006 23 C 7.794004 5.933174 12.480885 -0.055888 43.365134 0.48097738E+03 0.11605006E+05 10.896062 7.439545 -0.174599 1.944139 0.998566 28.736944 83.880593 0.588283 0.431518 -1.054044 -0.001988 -0.022454 0.015635 0.027434 -0.022674 -0.023711 0.020904 0.011692 0.024533 -0.027774 -0.018036 0.045810 13.560293 11.015179 1.891320 5.279837 17.513346 -3.020384 12.152354 -0.000007 24 C 7.096644 4.776153 12.147431 -0.055652 43.887351 0.48831665E+03 0.11828442E+05 11.006955 7.507319 -0.214443 1.930700 0.998440 28.851422 84.419017 0.584226 0.432812 -1.053108 0.020335 0.003668 0.015298 0.025709 -0.019891 -0.023699 0.020804 -0.008858 0.052712 -0.030365 -0.015635 0.046000 13.753021 13.408693 1.615506 6.703057 16.069325 -1.723433 11.781046 -0.000006 25 C 0.293347 5.925581 0.341331 -0.078785 45.435740 0.53707949E+03 0.13309527E+05 11.192689 7.840122 -0.281361 1.889808 0.998823 29.969678 88.405489 0.575896 0.429179 -1.056390 -0.023946 -0.031935 -0.006617 0.040460 -0.026937 -0.018068 0.010028 0.005792 0.046901 -0.035397 -0.002416 0.037813 13.642910 11.776992 1.796768 5.926034 17.198910 -1.393277 11.952829 -0.000008 26 C 7.574191 7.183213 11.676132 0.619710 22.936522 0.25673922E+03 0.53886595E+04 7.626312 5.803384 -0.255727 1.970189 0.999323 22.905653 66.040036 0.593220 0.491928 -1.002322 -0.005801 0.016013 -0.015048 0.022726 0.039136 -0.008662 0.045361 0.200333 -0.134074 -0.115369 -0.014517 0.129886 8.798717 4.482276 -0.716844 0.311249 12.355865 -1.809599 9.558010 0.000002 27 C 5.941706 4.839746 11.189080 0.624932 22.765161 0.25562652E+03 0.53655934E+04 7.593037 5.792235 -0.315895 1.946578 0.999294 23.088878 66.818336 0.592893 0.492173 -1.001056 -0.013285 0.011225 -0.016804 0.024184 0.044965 -0.091290 -0.042782 -0.077275 0.010903 -0.112930 -0.007752 0.120682 8.744814 9.647550 -0.665988 4.104279 7.827574 1.645159 8.759319 0.000001 28 C 1.121357 7.187958 0.687912 0.666923 21.991322 0.24901331E+03 0.52219510E+04 7.597516 5.878748 -0.742843 1.830652 0.995429 22.915311 67.515234 0.561200 0.520449 -0.981633 0.009951 0.075748 0.041447 0.086918 -0.026679 0.083754 -0.083340 -0.041920 0.071641 -0.102641 -0.036073 0.138714 8.537110 8.844016 0.755870 -1.386172 9.830079 2.523532 6.937233 0.000006 29 O 1.258674 1.057360 8.387543 -0.678960 37.263505 0.65227481E+03 0.16475975E+05 8.823227 7.924860 0.437402 2.146625 0.997670 30.332512 82.042317 0.671586 0.361064 -1.136029 0.085723 0.050780 -0.087404 0.132539 -0.040657 0.061521 0.002157 -0.070277 -0.130913 -0.096731 0.015385 0.081345 9.256621 11.576382 -3.063988 -1.273640 9.518654 -0.358686 6.674828 -0.000028 30 O 1.145048 8.700913 9.348520 -0.599400 36.288257 0.56588431E+03 0.13809568E+05 8.775820 7.428646 0.390233 2.164409 0.995730 28.501734 76.034673 0.686327 0.365698 -1.131220 0.072937 -0.053458 -0.029111 0.095000 0.072097 0.044538 -0.009453 -0.088033 0.070833 -0.110474 0.033485 0.076989 9.746647 7.980811 1.359201 -3.686892 9.674034 -4.119178 11.585096 -0.000018 31 O 3.546315 3.546996 7.452822 -0.596824 37.610186 0.58498831E+03 0.14385045E+05 8.988721 7.560968 0.332977 2.146705 0.994914 28.569049 76.336821 0.679678 0.366470 -1.131387 -0.002317 -0.034504 -0.093548 0.099735 0.001588 -0.000561 -0.072574 0.034638 -0.246286 -0.118998 0.057482 0.061517 9.976276 5.774353 -1.590671 0.180479 15.977107 -2.222238 8.177370 -0.000015 32 O 6.870814 2.540891 6.419641 -0.542835 30.857452 0.48740102E+03 0.11422787E+05 7.691143 6.759010 0.756295 2.277530 0.998980 27.643526 71.535152 0.743549 0.351488 -1.146058 0.009092 0.052323 -0.037092 0.064777 -0.043425 0.012622 0.095738 0.136903 0.071411 -0.146716 0.060044 0.086672 8.156482 11.941460 0.781957 2.860655 5.733197 0.323886 6.794789 -0.000031 33 O 5.256641 3.247063 5.067447 -0.733940 50.191085 0.74746794E+03 0.19564048E+05 10.820330 8.499080 0.174566 2.038038 0.998630 31.819373 88.040805 0.645740 0.362395 -1.133273 0.088779 -0.053004 0.135534 0.170472 -0.062598 -0.034068 0.043127 -0.030215 0.088208 -0.079097 -0.016340 0.095437 12.401039 8.961208 -4.306338 3.069547 15.844597 -6.767374 12.397314 -0.000017 34 O 3.737460 2.357704 9.275003 -0.636668 34.894478 0.58484521E+03 0.14365882E+05 8.443818 7.484053 0.546916 2.197455 0.997702 29.126685 77.523918 0.694306 0.359140 -1.138285 0.039179 -0.100079 -0.011916 0.108133 0.046584 0.027903 -0.019466 0.137351 0.169520 -0.115478 0.036827 0.078651 9.005212 5.904908 0.782917 0.823205 7.882095 1.757551 13.228635 -0.000020 35 O 2.600622 3.688420 1.823493 -0.678960 37.263500 0.65227448E+03 0.16475965E+05 8.823226 7.924857 0.437400 2.146624 0.997670 30.332516 82.042329 0.671586 0.361064 -1.136029 -0.085723 -0.050780 -0.087404 0.132539 -0.040657 -0.061520 -0.002157 -0.070278 -0.130914 -0.096731 0.015385 0.081346 9.256620 11.576378 -3.063989 1.273640 9.518656 0.358684 6.674827 -0.000027 36 O 1.947241 5.536427 2.784470 -0.599400 36.288275 0.56588459E+03 0.13809577E+05 8.775824 7.428648 0.390232 2.164409 0.995730 28.501737 76.034692 0.686326 0.365698 -1.131220 -0.072937 0.053458 -0.029112 0.095000 0.072097 -0.044538 0.009453 -0.088033 0.070832 -0.110474 0.033484 0.076989 9.746651 7.980812 1.359200 3.686891 9.674039 4.119182 11.585104 -0.000019 37 O 0.312981 1.198784 0.888772 -0.596824 37.610112 0.58498700E+03 0.14385004E+05 8.988706 7.560957 0.332981 2.146706 0.994914 28.569032 76.336735 0.679679 0.366470 -1.131388 0.002317 0.034504 -0.093547 0.099735 0.001588 0.000562 0.072574 0.034639 -0.246288 -0.118999 0.057482 0.061517 9.976258 5.774343 -1.590666 -0.180479 15.977073 2.222234 8.177358 -0.000014 38 O 5.474082 2.204889 12.983691 -0.542835 30.857227 0.48739659E+03 0.11422655E+05 7.691097 6.758972 0.756307 2.277535 0.998980 27.643461 71.534846 0.743552 0.351488 -1.146059 -0.009092 -0.052324 -0.037091 0.064778 -0.043423 -0.012623 -0.095739 0.136902 0.071408 -0.146715 0.060044 0.086672 8.156431 11.941382 0.781950 -2.860634 5.733164 -0.323884 6.794749 -0.000031 39 O 7.088255 1.498717 11.631497 -0.733940 50.190986 0.74746659E+03 0.19564002E+05 10.820311 8.499069 0.174570 2.038039 0.998630 31.819360 88.040720 0.645740 0.362395 -1.133274 -0.088779 0.053003 0.135534 0.170472 -0.062598 0.034068 -0.043128 -0.030215 0.088208 -0.079096 -0.016340 0.095437 12.401014 8.961190 -4.306325 -3.069537 15.844564 6.767357 12.397289 -0.000016 40 O 0.121837 2.388076 2.710953 -0.636668 34.894473 0.58484509E+03 0.14365878E+05 8.443817 7.484052 0.546916 2.197455 0.997702 29.126681 77.523900 0.694306 0.359140 -1.138285 -0.039179 0.100078 -0.011916 0.108133 0.046584 -0.027902 0.019465 0.137351 0.169520 -0.115478 0.036827 0.078651 9.005211 5.904906 0.782917 -0.823200 7.882094 -1.757551 13.228634 -0.000020 41 O 6.459919 8.434200 4.740557 -0.678961 37.263529 0.65227536E+03 0.16475992E+05 8.823231 7.924863 0.437400 2.146624 0.997670 30.332525 82.042361 0.671586 0.361064 -1.136029 -0.085723 -0.050780 0.087404 0.132538 -0.040657 0.061520 0.002157 -0.070277 -0.130914 -0.096731 0.015385 0.081345 9.256625 11.576387 -3.063989 -1.273641 9.518657 -0.358685 6.674832 -0.000027 42 O 6.573545 0.790647 3.779580 -0.599400 36.288201 0.56588322E+03 0.13809534E+05 8.775811 7.428638 0.390235 2.164410 0.995730 28.501713 76.034591 0.686327 0.365698 -1.131220 -0.072937 0.053457 0.029111 0.095000 0.072097 0.044538 -0.009453 -0.088032 0.070834 -0.110474 0.033485 0.076989 9.746636 7.980801 1.359199 -3.686886 9.674023 -4.119173 11.585082 -0.000019 43 O 4.172278 5.944564 5.675278 -0.596824 37.610186 0.58498834E+03 0.14385046E+05 8.988720 7.560968 0.332977 2.146705 0.994914 28.569051 76.336825 0.679678 0.366470 -1.131387 0.002317 0.034504 0.093548 0.099735 0.001588 -0.000562 -0.072574 0.034639 -0.246287 -0.118999 0.057482 0.061517 9.976275 5.774352 -1.590670 0.180478 15.977105 -2.222236 8.177370 -0.000014 44 O 0.847779 6.950669 6.708459 -0.542835 30.857430 0.48740056E+03 0.11422773E+05 7.691139 6.759007 0.756297 2.277531 0.998980 27.643516 71.535114 0.743549 0.351488 -1.146058 -0.009092 -0.052323 0.037092 0.064778 -0.043424 0.012622 0.095738 0.136903 0.071411 -0.146716 0.060043 0.086672 8.156478 11.941454 0.781956 2.860653 5.733194 0.323886 6.794785 -0.000031 45 O 2.461952 6.244497 8.060653 -0.733940 50.191162 0.74746938E+03 0.19564097E+05 10.820342 8.499090 0.174564 2.038037 0.998630 31.819398 88.040912 0.645739 0.362395 -1.133273 -0.088780 0.053003 -0.135534 0.170472 -0.062598 -0.034069 0.043127 -0.030215 0.088209 -0.079097 -0.016340 0.095437 12.401054 8.961218 -4.306343 3.069550 15.844618 -6.767383 12.397327 -0.000016 46 O 3.981133 7.133856 3.853097 -0.636668 34.894432 0.58484423E+03 0.14365851E+05 8.443809 7.484045 0.546917 2.197456 0.997702 29.126669 77.523845 0.694306 0.359140 -1.138286 -0.039180 0.100079 0.011916 0.108133 0.046584 0.027903 -0.019465 0.137351 0.169520 -0.115478 0.036827 0.078651 9.005202 5.904902 0.782916 0.823204 7.882085 1.757548 13.228620 -0.000020 47 O 5.117971 5.803140 11.304607 -0.678960 37.263568 0.65227599E+03 0.16476014E+05 8.823239 7.924868 0.437396 2.146623 0.997670 30.332538 82.042429 0.671586 0.361064 -1.136029 0.085723 0.050780 0.087404 0.132539 -0.040656 -0.061520 -0.002156 -0.070278 -0.130913 -0.096731 0.015385 0.081345 9.256634 11.576397 -3.063994 1.273642 9.518669 0.358686 6.674836 -0.000028 48 O 5.771352 3.955133 10.343630 -0.599400 36.288304 0.56588514E+03 0.13809594E+05 8.775829 7.428652 0.390230 2.164408 0.995730 28.501747 76.034734 0.686326 0.365698 -1.131220 0.072937 -0.053458 0.029112 0.095000 0.072097 -0.044538 0.009453 -0.088033 0.070833 -0.110474 0.033485 0.076989 9.746658 7.980816 1.359201 3.686894 9.674046 4.119185 11.585111 -0.000018 49 O 7.405612 8.292776 12.239328 -0.596824 37.610148 0.58498767E+03 0.14385026E+05 8.988713 7.560962 0.332979 2.146706 0.994914 28.569042 76.336783 0.679678 0.366470 -1.131387 -0.002317 -0.034504 0.093548 0.099735 0.001588 0.000561 0.072574 0.034639 -0.246286 -0.118999 0.057482 0.061516 9.976266 5.774348 -1.590668 -0.180479 15.977088 2.222236 8.177364 -0.000014 50 O 2.244511 7.286671 0.144409 -0.542836 30.857326 0.48739857E+03 0.11422714E+05 7.691116 6.758989 0.756301 2.277532 0.998980 27.643496 71.534995 0.743551 0.351488 -1.146058 0.009092 0.052324 0.037092 0.064778 -0.043423 -0.012622 -0.095738 0.136902 0.071409 -0.146715 0.060043 0.086672 8.156453 11.941415 0.781953 -2.860642 5.733178 -0.323885 6.794766 -0.000032 51 O 0.630338 7.992843 1.496603 -0.733940 50.190889 0.74746481E+03 0.19563943E+05 10.820295 8.499057 0.174574 2.038041 0.998631 31.819330 88.040590 0.645741 0.362395 -1.133274 0.088779 -0.053003 -0.135534 0.170472 -0.062598 0.034068 -0.043127 -0.030214 0.088208 -0.079096 -0.016341 0.095437 12.400995 8.961179 -4.306318 -3.069534 15.844534 6.767345 12.397273 -0.000016 52 O 7.596756 7.103484 10.417147 -0.636668 34.894500 0.58484567E+03 0.14365896E+05 8.443822 7.484056 0.546915 2.197455 0.997702 29.126691 77.523942 0.694306 0.359140 -1.138285 0.039180 -0.100079 0.011916 0.108133 0.046584 -0.027903 0.019465 0.137351 0.169520 -0.115478 0.036827 0.078651 9.005217 5.904910 0.782918 -0.823201 7.882099 -1.757553 13.228641 -0.000020 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000688 The total net atomic charge of the unit cell is -0.000006 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= 13832 The rms potential error without charges in kcal/mol is= 22.02615 The rms potential error with partial charges in kcal/mol is= 1.66227 The RRMSE value at monopole order= 0.07547 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.67413 The RRMSE value at monopole order with cloud penetration is= 0.07601 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.99899 The RRMSE value at dipole order= 0.04535 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.99896 The RRMSE value at dipole order with cloud penetration= 0.04535 ****************************************************** 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.