128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 13.092600 0.000000 0.000000 }, { 0.000000 14.448800 0.000000 }, { -2.218043 -7.224521 14.414071 }] Nd 5.152683 11.452941 5.301784 2.060303 Nd -0.824426 4.228509 9.112287 2.059216 Nd 5.721874 -4.228662 9.112287 2.060303 Nd 11.698983 2.995770 5.301784 2.059217 H 6.753437 8.503105 1.640321 0.117100 H 5.542782 0.671751 14.076782 0.120545 H 6.318767 4.562819 13.364727 0.117010 H 7.592559 12.340712 0.985922 0.121668 H 5.948194 -0.627161 9.885170 0.140350 H 8.474854 2.486552 10.320475 0.130870 H 8.036859 0.731053 6.751551 0.128257 H 6.831193 2.947456 11.761882 0.079981 H 10.667420 1.278612 12.773750 0.115800 H 11.878075 7.896266 0.337289 0.119328 H 11.102090 11.787322 1.049344 0.116189 H 9.828298 5.116207 13.428149 0.120419 H 11.472663 6.597284 4.528901 0.139728 H 8.946003 9.711004 4.093596 0.131901 H 9.383998 7.955445 7.662520 0.127116 H 10.589664 10.171933 2.652189 0.080173 H 4.121120 -1.278826 12.773750 0.117100 H 5.331775 6.552528 0.337289 0.120545 H 4.555790 2.661460 1.049344 0.117010 H 3.281998 -5.116433 13.428149 0.121669 H 4.926363 7.851440 4.528901 0.140350 H 2.399703 4.737727 4.093596 0.130870 H 2.837698 6.493226 7.662520 0.128257 H 4.043364 4.276823 2.652189 0.079981 H 0.207137 5.945667 1.640321 0.115800 H -1.003518 -0.671987 14.076782 0.119328 H -0.227533 -4.563043 13.364727 0.116189 H 1.046259 2.108072 0.985922 0.120419 H -0.598106 0.626995 9.885170 0.139728 H 1.928554 -2.486725 10.320475 0.131901 H 1.490559 -0.731166 6.751551 0.127116 H 0.284893 -2.947654 11.761882 0.080173 C 6.412358 10.835132 2.784799 0.586430 C 7.075817 10.465253 1.519243 -0.003027 C 7.129222 9.161975 1.104118 -0.098540 C 5.502879 1.567575 14.327587 -0.126074 C 6.046117 2.573218 13.494453 0.085029 C 5.975691 3.892390 13.909579 -0.152318 C 7.616372 11.452113 0.712055 -0.106276 C 6.577070 2.248131 12.162593 0.055580 C 6.303793 -1.164635 7.293520 0.644562 C 6.879843 -0.065088 8.178544 -0.009962 C 6.533030 -0.001525 9.521935 -0.190334 C 7.069130 1.009884 10.326240 0.221020 C 8.061599 1.852254 9.781389 -0.185933 C 8.420595 1.742454 8.452411 -0.011775 C 7.813351 0.790285 7.650989 -0.129905 C 9.508661 2.603607 7.898911 0.672638 C 11.008499 3.610657 11.629272 0.590592 C 10.345040 3.240758 12.894828 -0.008571 C 10.291635 1.937472 13.309953 -0.096060 C 11.917978 8.792094 0.086484 -0.123829 C 11.374740 9.797724 0.919618 0.082271 C 11.445166 11.116902 0.504492 -0.150776 C 9.804485 4.227604 13.702016 -0.102496 C 10.843787 9.472614 2.251478 0.056542 C 11.117064 6.059767 7.120551 0.644811 C 10.541014 7.159328 6.235527 -0.010863 C 10.887827 7.222914 4.892136 -0.190458 C 10.351727 8.234337 4.087831 0.222277 C 9.359258 9.076697 4.632682 -0.188441 C 9.000262 8.966875 5.961660 -0.011119 C 9.607506 8.014693 6.763082 -0.126525 C 7.912196 9.828019 6.515160 0.674629 C 4.462199 -3.610853 11.629272 0.586430 C 3.798740 -3.240974 12.894828 -0.003027 C 3.745335 -1.937696 13.309953 -0.098540 C 5.371678 5.656704 0.086484 -0.126073 C 4.828440 4.651061 0.919618 0.085029 C 4.898866 3.331889 0.504492 -0.152318 C 3.258185 -4.227834 13.702016 -0.106276 C 4.297487 4.976148 2.251478 0.055580 C 4.570764 8.388914 7.120551 0.644562 C 3.994714 7.289367 6.235527 -0.009962 C 4.341527 7.225804 4.892136 -0.190334 C 3.805427 6.214395 4.087831 0.221020 C 2.812958 5.372025 4.632682 -0.185933 C 2.453962 5.481825 5.961660 -0.011775 C 3.061206 6.433994 6.763082 -0.129906 C 1.365896 4.620672 6.515160 0.672638 C -0.133942 3.613622 2.784799 0.590592 C 0.529517 3.983521 1.519243 -0.008571 C 0.582922 5.286807 1.104118 -0.096060 C -1.043421 -1.567815 14.327587 -0.123829 C -0.500183 -2.573445 13.494453 0.082271 C -0.570609 -3.892623 13.909579 -0.150776 C 1.070072 2.996675 0.712055 -0.102496 C 0.030770 -2.248335 12.162593 0.056542 C -0.242507 1.164512 7.293520 0.644811 C 0.333543 0.064951 8.178544 -0.010863 C -0.013270 0.001365 9.521935 -0.190458 C 0.522830 -1.010058 10.326240 0.222277 C 1.515299 -1.852418 9.781389 -0.188441 C 1.874295 -1.742596 8.452411 -0.011119 C 1.267051 -0.790414 7.650989 -0.126525 C 2.962361 -2.603740 7.898911 0.674629 N 6.615246 1.135578 11.659254 -0.262444 N 10.805611 8.360053 2.754817 -0.262436 N 4.259311 6.088701 2.754817 -0.262444 N 0.068946 -1.135774 11.659254 -0.262436 O 5.680612 9.995652 3.362514 -0.658102 O 6.563755 12.012705 3.255850 -0.658579 O 5.906347 -2.239629 7.800319 -0.740102 O 6.232139 -0.937778 6.066018 -0.603618 O 9.834514 2.440346 6.700237 -0.704657 O 10.035461 3.454635 8.670064 -0.638541 O -1.352355 2.771187 11.051557 -0.660116 O 10.857102 4.788239 11.158221 -0.659499 O 11.514510 4.984780 6.613752 -0.740938 O 11.188718 6.286603 8.348053 -0.603255 O 7.586343 9.664738 7.713834 -0.706007 O 7.385396 10.679060 5.744007 -0.640761 O 5.193945 -2.771373 11.051557 -0.658102 O 4.310802 -4.788426 11.158221 -0.658579 O 4.968210 9.463908 6.613752 -0.740102 O 4.642418 8.162057 8.348053 -0.603618 O 1.040043 4.783933 7.713834 -0.704656 O 0.839096 3.769644 5.744007 -0.638541 O 12.226912 4.453092 3.362514 -0.660116 O 0.017455 2.436040 3.255850 -0.659499 O -0.639953 2.239499 7.800319 -0.740938 O -0.314161 0.937676 6.066018 -0.603255 O 3.288214 -2.440459 6.700237 -0.706007 O 3.489161 -3.454781 8.670064 -0.640761 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 Nd 5.152683 11.452941 5.301784 2.060303 136.615983 0.32090164E+04 0.11117893E+06 17.418807 15.067908 2.616456 2.472824 0.999816 85.446061 206.844034 0.666331 0.265317 -1.332292 0.019090 -0.011349 0.015062 0.026834 -0.041147 0.106046 -0.076319 0.044691 -0.296606 -0.164589 0.003067 0.161522 20.700438 19.022296 -2.918737 -5.539032 18.598528 6.210784 24.480489 0.000002 2 Nd -0.824426 4.228509 9.112287 2.059216 136.865104 0.32165586E+04 0.11150972E+06 17.442458 15.088375 2.617398 2.472685 0.999805 85.497672 207.058140 0.665672 0.265415 -1.332121 -0.019460 -0.012422 -0.014834 0.027442 0.041188 0.106864 0.077635 0.044517 -0.294337 -0.165237 0.002736 0.162500 20.728234 19.043521 2.922253 -5.544218 18.626014 -6.221622 24.515168 -0.000001 3 Nd 5.721874 -4.228662 9.112287 2.060303 136.615940 0.32090151E+04 0.11117887E+06 17.418803 15.067904 2.616456 2.472824 0.999816 85.446054 206.843999 0.666332 0.265317 -1.332292 -0.019090 0.011349 -0.015062 0.026834 -0.041147 0.106046 -0.076319 0.044691 -0.296605 -0.164589 0.003067 0.161522 20.700433 19.022292 -2.918736 -5.539031 18.598524 6.210783 24.480482 -0.000002 4 Nd 11.698983 2.995770 5.301784 2.059217 136.864984 0.32165552E+04 0.11150957E+06 17.442445 15.088364 2.617398 2.472685 0.999805 85.497659 207.058065 0.665672 0.265414 -1.332121 0.019460 0.012422 0.014834 0.027442 0.041188 0.106864 0.077635 0.044517 -0.294337 -0.165237 0.002736 0.162500 20.728218 19.043507 2.922251 -5.544213 18.626000 -6.221615 24.515148 -0.000003 5 H 6.753437 8.503105 1.640321 0.117100 1.125528 0.82865967E+01 0.82086763E+02 1.789031 1.685196 -1.044851 2.387938 0.997255 3.520085 9.905468 0.481120 1.285156 -0.708038 -0.014528 -0.027234 0.021739 0.037753 -0.001089 -0.004466 -0.002418 -0.022636 0.004900 -0.013582 0.002464 0.011118 1.825675 1.662734 0.340226 -0.306425 1.922725 -0.290548 1.891568 -0.000002 6 H 5.542782 0.671751 14.076782 0.120545 1.202068 0.90342872E+01 0.91319717E+02 1.858142 1.752273 -1.205521 2.314479 0.995113 3.579845 10.129651 0.475439 1.274503 -0.710503 0.001368 -0.036405 -0.005034 0.036777 0.002571 -0.001444 -0.004835 -0.020299 -0.021839 -0.008730 -0.006482 0.015213 1.882350 1.552999 0.112917 -0.069625 2.373362 0.326036 1.720688 -0.000003 7 H 6.318767 4.562819 13.364727 0.117010 1.114166 0.80883586E+01 0.78111125E+02 1.657363 1.574751 -0.820707 2.491072 0.999380 3.188482 8.315621 0.551644 1.149727 -0.742271 0.012622 0.029226 -0.018448 0.036794 0.003651 -0.009636 0.000518 -0.027727 0.006976 -0.019705 0.006464 0.013241 1.681979 1.486128 0.164528 -0.214356 1.830987 -0.307740 1.728821 0.000005 8 H 7.592559 12.340712 0.985922 0.121668 1.129434 0.81072449E+01 0.78354924E+02 1.673019 1.575792 -0.919142 2.447948 0.998864 3.195386 8.342369 0.551769 1.148565 -0.742309 -0.000545 0.038836 0.011465 0.040497 0.004756 -0.007605 -0.000891 -0.027178 -0.010804 -0.016748 0.000296 0.016453 1.714079 1.374306 -0.081991 -0.089025 2.211196 0.252199 1.556736 0.000006 9 H 5.948194 -0.627161 9.885170 0.140350 1.070169 0.76432436E+01 0.75264543E+02 1.819259 1.683796 -1.374104 2.246855 0.993255 3.702094 10.881732 0.447158 1.391018 -0.684340 -0.023035 -0.024818 0.015363 0.037183 0.007895 -0.001880 -0.002133 0.008164 -0.001835 -0.008675 -0.001222 0.009897 1.890542 1.912341 0.574644 -0.241122 2.044590 -0.143160 1.714694 -0.000001 10 H 8.474854 2.486552 10.320475 0.130870 1.030164 0.76048711E+01 0.74309568E+02 1.729583 1.645749 -1.274905 2.288399 0.994204 3.608226 10.343667 0.469339 1.335570 -0.695828 0.019439 0.025353 0.019190 0.037268 0.005057 0.002695 0.005413 -0.005703 0.005963 -0.006828 -0.002772 0.009600 1.765174 1.716395 0.324999 0.121263 1.681004 0.310220 1.898123 0.000001 11 H 8.036859 0.731053 6.751551 0.128257 1.130270 0.84621731E+01 0.83550622E+02 1.736257 1.658307 -1.157142 2.339709 0.996617 3.399809 9.288758 0.509048 1.218651 -0.723654 0.007612 -0.002863 -0.039407 0.040237 -0.000474 -0.003432 0.004389 -0.006344 0.037001 -0.009876 -0.004132 0.014008 1.756359 1.570473 0.159810 -0.178326 1.542422 0.076551 2.156181 0.000001 12 H 6.831193 2.947456 11.761882 0.079981 0.982391 0.72842065E+01 0.69259859E+02 1.577382 1.534814 -0.807179 2.488726 0.999863 3.336073 8.938178 0.531186 1.212720 -0.724694 0.007332 0.025836 -0.013254 0.029949 0.000625 0.001236 -0.001834 -0.008862 -0.002917 -0.004556 -0.000893 0.005449 1.594320 1.395933 0.113861 -0.227222 1.678951 -0.101408 1.708076 0.000001 13 H 10.667420 1.278612 12.773750 0.115800 1.127104 0.83007447E+01 0.82262512E+02 1.790916 1.686820 -1.045037 2.387721 0.997240 3.523189 9.916555 0.480806 1.285440 -0.707994 0.014344 -0.027372 -0.022265 0.038088 0.000641 -0.004590 0.002412 -0.022714 0.004659 -0.013603 0.002407 0.011196 1.827660 1.664403 -0.340865 -0.306994 1.924958 0.291104 1.893618 -0.000002 14 H 11.878075 7.896266 0.337289 0.119328 1.207133 0.90774328E+01 0.91827796E+02 1.859370 1.753259 -1.188620 2.319771 0.995387 3.588816 10.145514 0.476798 1.269873 -0.711439 -0.001007 -0.036818 0.005020 0.037172 -0.002387 -0.001337 0.004748 -0.020903 -0.022020 -0.008740 -0.006693 0.015433 1.883650 1.553762 -0.113002 -0.069670 2.375501 -0.326576 1.721687 -0.000003 15 H 11.102090 11.787322 1.049344 0.116189 1.114708 0.80919706E+01 0.78131127E+02 1.655283 1.573026 -0.815310 2.492325 0.999405 3.191084 8.313408 0.553207 1.146697 -0.742985 -0.012457 0.028988 0.018666 0.036659 -0.003927 -0.009513 -0.000186 -0.028008 0.006281 -0.019696 0.006053 0.013643 1.679766 1.484394 -0.164028 -0.213815 1.828380 0.306887 1.726523 0.000005 16 H 9.828298 5.116207 13.428149 0.120419 1.139589 0.81957368E+01 0.79429816E+02 1.683433 1.584644 -0.931072 2.441919 0.998741 3.208454 8.389598 0.550052 1.148965 -0.742204 0.000394 0.038901 -0.011774 0.040645 -0.004519 -0.007497 0.001032 -0.028236 -0.010782 -0.016990 0.000116 0.016873 1.725147 1.381338 0.082878 -0.089893 2.228401 -0.255256 1.565703 0.000006 17 H 11.472663 6.597284 4.528901 0.139728 1.071425 0.76561895E+01 0.75464278E+02 1.825108 1.688611 -1.387189 2.241883 0.993053 3.708698 10.925436 0.444938 1.396618 -0.683287 0.023113 -0.024520 -0.015336 0.037022 -0.007764 -0.001986 0.002278 0.007810 -0.001527 -0.008543 -0.001217 0.009760 1.896930 1.918968 -0.578057 -0.242570 2.051947 0.144144 1.719876 -0.000001 18 H 8.946003 9.711004 4.093596 0.131901 1.028383 0.75922209E+01 0.74188568E+02 1.731082 1.647137 -1.289705 2.283138 0.993999 3.607701 10.357604 0.467752 1.340053 -0.694931 -0.018915 0.025059 -0.018888 0.036640 -0.005474 0.002627 -0.005011 -0.005527 0.005766 -0.007117 -0.002306 0.009423 1.766764 1.717994 -0.325416 0.121253 1.682415 -0.310467 1.899884 0.000001 19 H 9.383998 7.955445 7.662520 0.127116 1.132182 0.84770433E+01 0.83712976E+02 1.736205 1.658147 -1.145998 2.343283 0.996726 3.402528 9.289359 0.509947 1.216278 -0.724190 -0.007888 -0.002735 0.039853 0.040718 0.000750 -0.003391 -0.004154 -0.005927 0.036953 -0.009648 -0.004236 0.013884 1.756319 1.570265 -0.159711 -0.178556 1.542113 -0.076521 2.156578 0.000001 20 H 10.589664 10.171933 2.652189 0.080173 0.983153 0.72926840E+01 0.69376392E+02 1.579831 1.537004 -0.804380 2.490145 0.999867 3.337868 8.951945 0.530015 1.214769 -0.724223 -0.008160 0.026180 0.013408 0.030524 -0.000499 0.001950 0.001776 -0.008443 -0.002889 -0.004917 -0.000298 0.005214 1.596842 1.397836 -0.114286 -0.227878 1.681836 0.101893 1.710854 0.000001 21 H 4.121120 -1.278826 12.773750 0.117100 1.125528 0.82865932E+01 0.82086725E+02 1.789031 1.685196 -1.044851 2.387938 0.997255 3.520084 9.905467 0.481119 1.285157 -0.708038 0.014528 0.027234 -0.021739 0.037753 -0.001089 -0.004466 -0.002418 -0.022636 0.004900 -0.013582 0.002464 0.011118 1.825675 1.662734 0.340226 -0.306425 1.922725 -0.290548 1.891568 -0.000002 22 H 5.331775 6.552528 0.337289 0.120545 1.202068 0.90342840E+01 0.91319682E+02 1.858142 1.752273 -1.205521 2.314479 0.995113 3.579844 10.129650 0.475438 1.274504 -0.710503 -0.001368 0.036405 0.005034 0.036777 0.002571 -0.001444 -0.004835 -0.020299 -0.021839 -0.008730 -0.006482 0.015213 1.882350 1.552999 0.112917 -0.069625 2.373362 0.326036 1.720689 -0.000003 23 H 4.555790 2.661460 1.049344 0.117010 1.114166 0.80883554E+01 0.78111081E+02 1.657362 1.574750 -0.820707 2.491072 0.999380 3.188482 8.315618 0.551645 1.149726 -0.742271 -0.012622 -0.029226 0.018448 0.036794 0.003651 -0.009636 0.000518 -0.027727 0.006976 -0.019705 0.006464 0.013241 1.681978 1.486127 0.164528 -0.214356 1.830986 -0.307740 1.728820 0.000005 24 H 3.281998 -5.116433 13.428149 0.121669 1.129434 0.81072434E+01 0.78354906E+02 1.673019 1.575791 -0.919142 2.447948 0.998864 3.195386 8.342369 0.551769 1.148565 -0.742309 0.000545 -0.038836 -0.011465 0.040497 0.004756 -0.007605 -0.000891 -0.027178 -0.010804 -0.016748 0.000296 0.016453 1.714079 1.374306 -0.081991 -0.089025 2.211195 0.252199 1.556736 0.000006 25 H 4.926363 7.851440 4.528901 0.140350 1.070170 0.76432493E+01 0.75264609E+02 1.819259 1.683797 -1.374104 2.246855 0.993255 3.702095 10.881733 0.447158 1.391017 -0.684340 0.023035 0.024818 -0.015363 0.037183 0.007895 -0.001880 -0.002133 0.008164 -0.001835 -0.008675 -0.001222 0.009897 1.890542 1.912341 0.574644 -0.241122 2.044590 -0.143160 1.714694 -0.000001 26 H 2.399703 4.737727 4.093596 0.130870 1.030165 0.76048772E+01 0.74309635E+02 1.729583 1.645749 -1.274905 2.288399 0.994204 3.608227 10.343667 0.469339 1.335568 -0.695828 -0.019439 -0.025353 -0.019190 0.037268 0.005057 0.002695 0.005413 -0.005703 0.005963 -0.006828 -0.002772 0.009600 1.765174 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-0.041014 -0.026819 -0.016846 0.092067 0.115530 -0.086158 0.024393 0.061765 8.209238 5.531156 0.776198 0.920704 7.472570 1.220259 11.623988 0.000005 109 O 9.834514 2.440346 6.700237 -0.704657 37.119310 0.58571674E+03 0.14404917E+05 8.820547 7.460944 0.316368 2.105360 0.998410 29.935005 79.946370 0.698798 0.356395 -1.139500 -0.060772 -0.008355 0.081929 0.102350 -0.066234 0.000345 -0.016606 -0.000704 -0.013591 -0.066142 -0.004310 0.070452 10.035662 10.483544 1.984299 -4.429856 6.939100 -1.691635 12.684342 0.000000 110 O 10.035461 3.454635 8.670064 -0.638541 37.501103 0.61163471E+03 0.15210560E+05 8.972426 7.744756 0.125004 2.070991 0.996313 29.066522 78.135483 0.669728 0.367752 -1.130263 -0.075634 -0.005412 -0.014555 0.077212 -0.048015 0.049339 0.013964 -0.059318 -0.043982 -0.084984 0.018850 0.066134 9.875662 10.633720 4.385923 1.090661 10.511080 1.296181 8.482186 0.000001 111 O -1.352355 2.771187 11.051557 -0.660116 37.082527 0.57620267E+03 0.14131739E+05 8.881299 7.466132 0.442066 2.160797 0.997330 29.450658 78.884610 0.688396 0.362783 -1.132948 -0.055671 -0.050302 0.063356 0.098201 -0.026901 0.024117 0.065935 0.019656 -0.034699 -0.086545 0.028037 0.058508 9.873394 9.491254 -2.719229 -3.881750 8.742718 1.554179 11.386210 -0.000003 112 O 10.857102 4.788239 11.158221 -0.659499 34.615585 0.53635079E+03 0.12889539E+05 8.353489 7.087490 0.461156 2.157459 0.998316 29.353892 77.217591 0.725689 0.351210 -1.144933 -0.078561 0.000374 0.042504 0.089323 -0.002214 0.076526 -0.036831 -0.091726 -0.038404 -0.106962 0.024098 0.082863 9.344053 5.864775 0.239123 -0.970196 11.493265 -3.661758 10.674118 0.000013 113 O 11.514510 4.984780 6.613752 -0.740938 51.090227 0.82946543E+03 0.22299285E+05 11.097380 9.081352 -0.129401 1.944010 0.997588 32.108985 90.259725 0.611054 0.372850 -1.124402 -0.003238 0.097662 0.001379 0.097726 0.033273 -0.046267 0.019703 0.071039 -0.209519 -0.092872 0.000754 0.092118 12.995821 10.660239 -5.266288 -1.023568 19.372254 0.052726 8.954972 -0.000001 114 O 11.188718 6.286603 8.348053 -0.603255 30.092641 0.47448457E+03 0.11062282E+05 7.609656 6.686899 0.485663 2.197867 0.997773 27.781340 72.057796 0.743404 0.353394 -1.142790 -0.063309 0.048675 -0.018005 0.081862 0.039237 -0.026749 0.016851 0.091793 0.114150 -0.084656 0.023451 0.061205 8.211904 5.532340 -0.776430 0.921218 7.474938 -1.221285 11.628435 0.000005 115 O 7.586343 9.664738 7.713834 -0.706007 37.207202 0.58747430E+03 0.14459597E+05 8.835647 7.473059 0.317345 2.105121 0.998459 29.970225 80.083524 0.698071 0.356483 -1.139379 0.061175 -0.008221 -0.081756 0.102440 0.067464 0.001506 0.017266 -0.000455 -0.013295 -0.067258 -0.004760 0.072019 10.053732 10.503601 -1.988925 -4.438901 6.951036 1.694977 12.706560 0.000000 116 O 7.385396 10.679060 5.744007 -0.640761 37.567076 0.61302735E+03 0.15253322E+05 8.980652 7.751726 0.127921 2.071280 0.996296 29.097921 78.231668 0.669689 0.367577 -1.130438 0.075651 -0.004172 0.013168 0.076901 0.047765 0.048972 -0.013489 -0.061143 -0.045716 -0.084730 0.018152 0.066577 9.884912 10.643159 -4.389938 1.090367 10.520241 -1.296755 8.491335 0.000001 117 O 5.193945 -2.771373 11.051557 -0.658102 37.009584 0.57478391E+03 0.14088260E+05 8.869930 7.457350 0.445052 2.162160 0.997344 29.418878 78.775255 0.688744 0.362824 -1.132916 -0.057383 0.049336 0.063385 0.098715 0.028083 0.023687 -0.065889 0.020049 -0.034298 -0.086862 0.028236 0.058626 9.859860 9.479292 2.715573 -3.875078 8.731487 -1.552832 11.368802 -0.000003 118 O 4.310802 -4.788426 11.158221 -0.658579 34.604053 0.53608790E+03 0.12881987E+05 8.352934 7.086784 0.461134 2.157733 0.998308 29.344661 77.196347 0.725547 0.351313 -1.144820 -0.078930 0.000878 0.042152 0.089485 0.001908 0.076005 0.036788 -0.094299 -0.040028 -0.107272 0.024310 0.082962 9.343739 5.864519 -0.239754 -0.970079 11.492486 3.662128 10.674214 0.000013 119 O 4.968210 9.463908 6.613752 -0.740102 51.054305 0.82873043E+03 0.22275128E+05 11.094236 9.078854 -0.123924 1.945985 0.997558 32.092056 90.210368 0.610969 0.372975 -1.124280 -0.003660 -0.098082 0.001978 0.098171 -0.032453 -0.047951 -0.019191 0.071379 -0.211038 -0.093761 0.000916 0.092845 12.992156 10.658085 5.264658 -1.023668 19.366462 -0.053088 8.951922 -0.000001 120 O 4.642418 8.162057 8.348053 -0.603618 30.082743 0.47429727E+03 0.11056678E+05 7.607356 6.685124 0.491125 2.199643 0.997761 27.779136 72.044950 0.743588 0.353345 -1.142844 -0.063775 -0.049239 -0.018096 0.082579 -0.041014 -0.026819 -0.016846 0.092067 0.115530 -0.086158 0.024393 0.061765 8.209242 5.531159 0.776198 0.920704 7.472573 1.220260 11.623993 0.000005 121 O 1.040043 4.783933 7.713834 -0.704656 37.119300 0.58571652E+03 0.14404910E+05 8.820545 7.460942 0.316369 2.105360 0.998410 29.935001 79.946351 0.698798 0.356395 -1.139500 0.060772 0.008355 -0.081929 0.102350 -0.066234 0.000345 -0.016606 -0.000704 -0.013591 -0.066142 -0.004310 0.070452 10.035659 10.483541 1.984299 -4.429855 6.939098 -1.691634 12.684339 0.000001 122 O 0.839096 3.769644 5.744007 -0.638541 37.501102 0.61163470E+03 0.15210559E+05 8.972426 7.744756 0.125004 2.070991 0.996313 29.066523 78.135483 0.669728 0.367752 -1.130263 0.075634 0.005412 0.014555 0.077212 -0.048015 0.049339 0.013964 -0.059318 -0.043982 -0.084984 0.018850 0.066134 9.875661 10.633720 4.385923 1.090661 10.511079 1.296181 8.482186 0.000001 123 O 12.226912 4.453092 3.362514 -0.660116 37.082520 0.57620255E+03 0.14131735E+05 8.881297 7.466131 0.442066 2.160797 0.997330 29.450659 78.884607 0.688396 0.362783 -1.132948 0.055671 0.050302 -0.063357 0.098201 -0.026901 0.024117 0.065935 0.019656 -0.034699 -0.086545 0.028037 0.058508 9.873392 9.491252 -2.719229 -3.881749 8.742717 1.554179 11.386207 -0.000003 124 O 0.017455 2.436040 3.255850 -0.659499 34.615573 0.53635057E+03 0.12889532E+05 8.353487 7.087488 0.461156 2.157459 0.998316 29.353891 77.217581 0.725689 0.351210 -1.144933 0.078561 -0.000374 -0.042504 0.089323 -0.002214 0.076526 -0.036831 -0.091726 -0.038404 -0.106962 0.024098 0.082863 9.344050 5.864774 0.239123 -0.970195 11.493262 -3.661756 10.674114 0.000013 125 O -0.639953 2.239499 7.800319 -0.740938 51.090221 0.82946532E+03 0.22299281E+05 11.097379 9.081352 -0.129401 1.944010 0.997588 32.108983 90.259717 0.611054 0.372850 -1.124402 0.003238 -0.097662 -0.001379 0.097726 0.033273 -0.046267 0.019703 0.071039 -0.209519 -0.092872 0.000754 0.092118 12.995820 10.660238 -5.266288 -1.023568 19.372252 0.052727 8.954970 -0.000001 126 O -0.314161 0.937676 6.066018 -0.603255 30.092637 0.47448449E+03 0.11062279E+05 7.609655 6.686898 0.485663 2.197867 0.997773 27.781341 72.057795 0.743404 0.353394 -1.142790 0.063309 -0.048675 0.018005 0.081862 0.039237 -0.026749 0.016851 0.091793 0.114150 -0.084656 0.023451 0.061205 8.211903 5.532339 -0.776430 0.921218 7.474936 -1.221284 11.628433 0.000005 127 O 3.288214 -2.440459 6.700237 -0.706007 37.207186 0.58747398E+03 0.14459587E+05 8.835643 7.473056 0.317346 2.105121 0.998459 29.970222 80.083504 0.698071 0.356483 -1.139380 -0.061175 0.008221 0.081756 0.102440 0.067464 0.001506 0.017266 -0.000455 -0.013295 -0.067259 -0.004760 0.072019 10.053728 10.503595 -1.988924 -4.438899 6.951033 1.694976 12.706555 0.000000 128 O 3.489161 -3.454781 8.670064 -0.640761 37.567077 0.61302736E+03 0.15253323E+05 8.980652 7.751726 0.127921 2.071280 0.996296 29.097921 78.231668 0.669689 0.367577 -1.130438 -0.075651 0.004172 -0.013168 0.076901 0.047765 0.048972 -0.013489 -0.061143 -0.045716 -0.084730 0.018152 0.066577 9.884912 10.643160 -4.389939 1.090367 10.520242 -1.296755 8.491335 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000137 The total net atomic charge of the unit cell is -0.000001 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= 219702 The rms potential error without charges in kcal/mol is= 6.66612 The rms potential error with partial charges in kcal/mol is= 1.98328 The RRMSE value at monopole order= 0.29752 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.97966 The RRMSE value at monopole order with cloud penetration is= 0.29697 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.60681 The RRMSE value at dipole order= 0.09103 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.58830 The RRMSE value at dipole order with cloud penetration= 0.08825 ****************************************************** 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.