120 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.583100 0.000000 0.000000 }, { 0.000000 10.104500 0.000000 }, { 0.000000 -4.627887 19.635498 }] Gd 4.115366 4.072437 15.679927 2.062214 Gd 8.906916 4.142482 13.773320 2.062215 Gd 5.467734 1.404176 3.955571 2.062214 Gd 0.676184 1.334131 5.862178 2.062215 Zn 8.255841 -0.003512 13.033847 0.896122 Zn 3.464291 -1.886069 16.419400 0.896122 Zn 1.327259 5.480125 6.601651 0.896122 Zn 6.118809 7.362682 3.216098 0.896122 H 0.073790 8.831299 3.014049 0.089562 H 8.640123 8.059580 1.109406 0.099668 H 0.179204 3.457034 18.738156 0.117217 H 3.370376 9.722201 0.918941 0.134820 H 6.011479 -2.304366 14.141486 0.104166 H 4.865340 4.011508 6.803700 0.089562 H 3.848573 4.783226 8.708343 0.099668 H 4.970754 4.757886 10.715091 0.117217 H 8.161926 3.120605 8.898808 0.134820 H 1.219929 0.414786 15.311761 0.104167 H 9.509310 -3.354686 16.621449 0.089562 H 0.942977 -2.582967 18.526092 0.099668 H 9.403896 2.019579 0.897342 0.117217 H 6.212724 -4.245588 18.716557 0.134820 H 3.571621 7.780979 5.494012 0.104166 H 4.717760 1.465105 12.831798 0.089562 H 5.734527 0.693387 10.927155 0.099668 H 4.612346 0.718727 8.920407 0.117217 H 1.421174 2.356008 10.736690 0.134820 H 8.363171 5.061827 4.323737 0.104167 C 1.835164 9.342064 2.171686 -0.051948 C 0.535695 8.847707 2.207030 -0.100753 C 9.509310 8.386117 1.070135 -0.089815 C 0.596069 3.774235 19.505904 -0.079701 C 1.896495 4.266903 19.439143 -0.011376 C 2.507897 9.376003 0.960176 -0.112450 C 2.627686 4.257923 18.135346 0.589408 C 2.484898 -0.259355 3.428358 0.667086 C 6.725420 1.998109 14.514560 0.630126 C 6.120726 0.676149 14.781603 -0.016327 C 5.141333 0.224368 15.618075 0.003625 C 4.297062 0.862686 16.656793 0.615308 C 5.891690 -1.443869 14.473326 0.211529 C 6.626714 3.500742 7.646063 -0.051948 C 5.327245 3.995099 7.610719 -0.100753 C 4.717760 4.456689 8.747614 -0.089815 C 5.387619 4.440684 9.947343 -0.079701 C 6.688045 3.948017 10.014104 -0.011376 C 7.299447 3.466804 8.857573 -0.112450 C 7.419236 3.956996 11.317901 0.589408 C 7.276448 2.997661 6.389391 0.667086 C 1.933870 6.216810 14.938687 0.630126 C 1.329176 -2.565730 14.671644 -0.016326 C 0.349783 -2.113948 13.835172 0.003625 C 9.088612 -2.752267 12.796454 0.615308 C 1.100140 -0.445711 14.979921 0.211529 C 7.747936 -3.865451 17.463812 -0.051948 C 9.047405 -3.371094 17.428468 -0.100753 C 0.073790 -2.909504 18.565363 -0.089815 C 8.987031 1.702378 0.129594 -0.079701 C 7.686605 1.209710 0.196355 -0.011376 C 7.075203 -3.899390 18.675322 -0.112450 C 6.955414 1.218690 1.500152 0.589408 C 7.098202 5.735968 16.207140 0.667086 C 2.857680 3.478504 5.120938 0.630126 C 3.462374 4.800464 4.853895 -0.016327 C 4.441767 5.252245 4.017423 0.003625 C 5.286038 4.613927 2.978705 0.615308 C 3.691410 6.920482 5.162172 0.211529 C 2.956386 1.975871 11.989435 -0.051948 C 4.255855 1.481514 12.024779 -0.100753 C 4.865340 1.019924 10.887884 -0.089815 C 4.195481 1.035929 9.688155 -0.079701 C 2.895055 1.528596 9.621394 -0.011376 C 2.283653 2.009809 10.777925 -0.112450 C 2.163864 1.519617 8.317597 0.589408 C 2.306652 2.478952 13.246107 0.667086 C 7.649230 -0.740197 4.696811 0.630126 C 8.253924 8.042343 4.963854 -0.016326 C 9.233317 7.590561 5.800326 0.003625 C 0.494488 8.228880 6.839044 0.615308 C 8.482960 5.922324 4.655577 0.211529 N 6.582631 -0.383347 14.055089 -0.330749 N 5.000462 -1.129667 15.429574 -0.342105 N 1.791081 -1.506234 15.398158 -0.330749 N 0.208912 -0.759913 14.023673 -0.342105 N 3.000469 5.859960 5.580409 -0.330749 N 4.582638 6.606280 4.205924 -0.342105 N 7.792019 6.982847 4.237340 -0.330749 N 9.374188 6.236526 5.611825 -0.342105 O 2.103490 3.766350 17.111944 -0.649221 O 3.805449 4.737405 18.075654 -0.635336 O 3.707701 0.010362 3.366506 -0.666630 O 1.783415 -0.163594 4.467272 -0.704253 O 6.228057 3.055991 14.909234 -0.640225 O 7.800643 1.960558 13.822016 -0.642356 O 4.472433 2.085915 16.926977 -0.627554 O 3.467166 0.129017 17.239771 -0.520055 O 6.895040 4.448569 12.341303 -0.649221 O 8.596999 3.477514 11.377593 -0.635336 O 8.499251 2.727945 6.451243 -0.666630 O 6.574965 2.901900 5.350477 -0.704253 O 1.436507 5.158928 14.544013 -0.640225 O 3.009093 6.254361 15.631231 -0.642356 O 9.263983 6.129004 12.526270 -0.627553 O 8.258716 -2.018598 12.213476 -0.520055 O 7.479610 1.710263 2.523554 -0.649221 O 5.777651 0.739208 1.559844 -0.635336 O 5.875399 5.466251 16.268992 -0.666630 O 7.799685 5.640207 15.168226 -0.704253 O 3.355043 2.420622 4.726264 -0.640225 O 1.782457 3.516055 5.813482 -0.642356 O 5.110667 3.390698 2.708521 -0.627553 O 6.115934 5.347596 2.395727 -0.520054 O 2.688060 1.028044 7.294195 -0.649221 O 0.986101 1.999099 8.257905 -0.635336 O 1.083849 2.748668 13.184255 -0.666630 O 3.008135 2.574713 14.285021 -0.704253 O 8.146593 0.317685 5.091485 -0.640225 O 6.574007 -0.777748 4.004267 -0.642356 O 0.319117 -0.652391 7.109228 -0.627553 O 1.324384 7.495211 7.422022 -0.520054 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 4.115366 4.072437 15.679927 2.062214 151.135118 0.34754231E+04 0.12254364E+06 19.037926 16.187016 1.771348 2.289316 0.998301 78.228011 189.573123 0.614421 0.282720 -1.314401 0.017568 -0.010206 0.017706 0.026950 -0.003712 0.055294 -0.087164 0.001866 0.248487 -0.097614 -0.044299 0.141913 21.912794 22.848431 -2.643155 -1.347019 24.730577 4.155471 18.159373 0.000000 2 Gd 8.906916 4.142482 13.773320 2.062215 151.135074 0.34754223E+04 0.12254360E+06 19.037922 16.187014 1.771349 2.289316 0.998301 78.228006 189.573100 0.614421 0.282720 -1.314401 0.017568 0.010206 -0.017706 0.026950 0.003712 -0.055294 -0.087164 0.001866 0.248487 -0.097614 -0.044299 0.141913 21.912788 22.848426 2.643157 1.347022 24.730572 4.155466 18.159366 0.000000 3 Gd 5.467734 1.404176 3.955571 2.062214 151.135131 0.34754235E+04 0.12254365E+06 19.037927 16.187017 1.771348 2.289316 0.998301 78.228013 189.573132 0.614421 0.282720 -1.314401 -0.017568 0.010206 -0.017706 0.026950 -0.003712 0.055294 -0.087164 0.001866 0.248488 -0.097614 -0.044299 0.141913 21.912795 22.848433 -2.643155 -1.347019 24.730579 4.155471 18.159374 0.000000 4 Gd 0.676184 1.334131 5.862178 2.062215 151.135080 0.34754224E+04 0.12254361E+06 19.037922 16.187014 1.771349 2.289316 0.998301 78.228007 189.573103 0.614421 0.282720 -1.314401 -0.017568 -0.010206 0.017706 0.026950 0.003712 -0.055294 -0.087164 0.001866 0.248487 -0.097614 -0.044299 0.141913 21.912789 22.848427 2.643157 1.347022 24.730574 4.155467 18.159366 0.000000 5 Zn 8.255841 -0.003512 13.033847 0.896122 80.973392 0.15926848E+04 0.48668670E+05 15.440733 13.150394 0.518915 2.036914 0.997330 44.741710 119.597980 0.492275 0.407173 -1.139112 0.010947 0.116984 -0.164968 0.202533 0.024170 -0.007584 -0.082877 -0.150468 0.393585 -0.144742 -0.029448 0.174189 17.560524 21.581421 -7.076364 -0.917892 19.764286 -1.049990 11.335864 0.000000 6 Zn 3.464291 -1.886069 16.419400 0.896122 80.973378 0.15926847E+04 0.48668663E+05 15.440731 13.150393 0.518916 2.036914 0.997330 44.741709 119.597972 0.492275 0.407173 -1.139112 0.010947 -0.116984 0.164968 0.202532 -0.024170 0.007584 -0.082877 -0.150469 0.393585 -0.144742 -0.029448 0.174189 17.560521 21.581415 7.076362 0.917893 19.764285 -1.049990 11.335862 0.000000 7 Zn 1.327259 5.480125 6.601651 0.896122 80.973396 0.15926849E+04 0.48668672E+05 15.440734 13.150395 0.518915 2.036914 0.997330 44.741710 119.597981 0.492275 0.407173 -1.139112 -0.010947 -0.116984 0.164968 0.202533 0.024170 -0.007584 -0.082877 -0.150468 0.393585 -0.144741 -0.029448 0.174189 17.560525 21.581423 -7.076364 -0.917892 19.764287 -1.049990 11.335864 0.000001 8 Zn 6.118809 7.362682 3.216098 0.896122 80.973374 0.15926846E+04 0.48668659E+05 15.440731 13.150393 0.518916 2.036914 0.997330 44.741708 119.597968 0.492275 0.407173 -1.139112 -0.010947 0.116984 -0.164968 0.202532 -0.024170 0.007584 -0.082877 -0.150468 0.393585 -0.144742 -0.029448 0.174189 17.560520 21.581415 7.076362 0.917893 19.764284 -1.049990 11.335862 0.000001 9 H 0.073790 8.831299 3.014049 0.089562 1.041667 0.75350371E+01 0.74381911E+02 1.810556 1.687140 -1.430951 2.180519 0.992486 4.133158 12.405563 0.438002 1.416604 -0.677136 -0.017431 0.000550 0.027497 0.032561 -0.000884 -0.001590 -0.000197 0.015679 -0.001937 -0.007578 -0.000906 0.008484 1.876367 1.819817 0.101757 -0.511059 1.415170 -0.088481 2.394114 0.000000 10 H 8.640123 8.059580 1.109406 0.099668 1.091811 0.79424564E+01 0.77231362E+02 1.702648 1.611192 -0.742174 2.514709 0.999730 3.385494 9.196797 0.513921 1.225663 -0.722196 -0.033933 -0.013203 -0.003330 0.036563 0.010837 0.002258 0.008900 0.021494 0.018722 -0.020476 0.004581 0.015895 1.734290 2.233852 0.342924 -0.111520 1.483011 -0.062227 1.486007 -0.000000 11 H 0.179204 3.457034 18.738156 0.117217 1.105512 0.81705308E+01 0.79699694E+02 1.692709 1.616980 -0.910443 2.449974 0.998780 3.306348 8.881232 0.523250 1.200025 -0.728881 -0.018127 -0.014984 -0.030149 0.038237 0.010920 0.006045 0.007207 0.015276 0.003226 -0.014846 -0.002659 0.017504 1.713197 1.587792 0.123758 0.264356 1.459788 0.241278 2.092012 -0.000001 12 H 3.370376 9.722201 0.918941 0.134820 1.003560 0.72625661E+01 0.70310676E+02 1.709177 1.616235 -1.365402 2.247583 0.993653 3.628795 10.431083 0.469056 1.348808 -0.692552 0.037932 0.015874 -0.002171 0.041177 0.005782 -0.000858 0.002208 0.006458 -0.017450 -0.007335 -0.002205 0.009540 1.742038 2.195743 0.324368 -0.000219 1.435128 0.029050 1.595243 -0.000000 13 H 6.011479 -2.304366 14.141486 0.104166 1.177556 0.82308676E+01 0.81287858E+02 1.843137 1.680884 -0.864470 2.477311 0.998932 3.440620 9.624802 0.481798 1.287245 -0.708703 0.008879 -0.054093 -0.020909 0.058669 0.001761 -0.010520 0.008811 -0.021085 -0.017592 -0.018982 0.001869 0.017113 1.912120 1.524757 -0.233147 -0.080768 2.677667 0.324577 1.533937 -0.000001 14 H 4.865340 4.011508 6.803700 0.089562 1.041667 0.75350361E+01 0.74381899E+02 1.810555 1.687140 -1.430951 2.180519 0.992486 4.133158 12.405563 0.438002 1.416604 -0.677136 -0.017431 -0.000550 -0.027497 0.032561 0.000884 0.001590 -0.000197 0.015679 -0.001937 -0.007578 -0.000906 0.008484 1.876367 1.819817 -0.101757 0.511059 1.415170 -0.088481 2.394114 0.000000 15 H 3.848573 4.783226 8.708343 0.099668 1.091812 0.79424603E+01 0.77231413E+02 1.702648 1.611193 -0.742174 2.514709 0.999730 3.385495 9.196802 0.513920 1.225663 -0.722196 -0.033933 0.013203 0.003330 0.036563 -0.010837 -0.002258 0.008900 0.021494 0.018723 -0.020476 0.004581 0.015895 1.734291 2.233853 -0.342924 0.111520 1.483011 -0.062227 1.486008 -0.000000 16 H 4.970754 4.757886 10.715091 0.117217 1.105512 0.81705318E+01 0.79699704E+02 1.692708 1.616980 -0.910443 2.449975 0.998780 3.306348 8.881231 0.523250 1.200024 -0.728882 -0.018127 0.014984 0.030149 0.038237 -0.010920 -0.006045 0.007207 0.015276 0.003226 -0.014846 -0.002659 0.017504 1.713197 1.587791 -0.123758 -0.264356 1.459788 0.241279 2.092011 -0.000001 17 H 8.161926 3.120605 8.898808 0.134820 1.003560 0.72625729E+01 0.70310753E+02 1.709177 1.616235 -1.365402 2.247583 0.993653 3.628796 10.431084 0.469057 1.348807 -0.692552 0.037932 -0.015874 0.002171 0.041177 -0.005782 0.000858 0.002208 0.006458 -0.017450 -0.007335 -0.002205 0.009540 1.742039 2.195743 -0.324369 0.000219 1.435129 0.029049 1.595244 -0.000000 18 H 1.219929 0.414786 15.311761 0.104167 1.177556 0.82308677E+01 0.81287860E+02 1.843136 1.680884 -0.864470 2.477311 0.998932 3.440620 9.624802 0.481798 1.287244 -0.708703 0.008879 0.054093 0.020909 0.058669 -0.001761 0.010520 0.008811 -0.021085 -0.017592 -0.018982 0.001869 0.017113 1.912120 1.524757 0.233147 0.080768 2.677666 0.324577 1.533936 -0.000001 19 H 9.509310 -3.354686 16.621449 0.089562 1.041666 0.75350314E+01 0.74381844E+02 1.810555 1.687140 -1.430951 2.180520 0.992486 4.133157 12.405561 0.438002 1.416604 -0.677135 0.017431 -0.000550 -0.027497 0.032561 -0.000884 -0.001590 -0.000197 0.015679 -0.001937 -0.007578 -0.000906 0.008484 1.876367 1.819816 0.101757 -0.511059 1.415170 -0.088480 2.394114 0.000000 20 H 0.942977 -2.582967 18.526092 0.099668 1.091811 0.79424564E+01 0.77231362E+02 1.702648 1.611192 -0.742174 2.514709 0.999730 3.385494 9.196797 0.513921 1.225663 -0.722196 0.033933 0.013203 0.003330 0.036563 0.010837 0.002258 0.008900 0.021494 0.018722 -0.020476 0.004581 0.015895 1.734290 2.233852 0.342924 -0.111520 1.483011 -0.062227 1.486007 -0.000000 21 H 9.403896 2.019579 0.897342 0.117217 1.105512 0.81705333E+01 0.79699723E+02 1.692709 1.616980 -0.910444 2.449974 0.998780 3.306349 8.881234 0.523251 1.200024 -0.728882 0.018127 0.014984 0.030149 0.038237 0.010920 0.006045 0.007207 0.015276 0.003226 -0.014846 -0.002659 0.017504 1.713197 1.587792 0.123758 0.264356 1.459788 0.241278 2.092011 -0.000001 22 H 6.212724 -4.245588 18.716557 0.134820 1.003560 0.72625706E+01 0.70310726E+02 1.709177 1.616235 -1.365402 2.247582 0.993653 3.628796 10.431084 0.469057 1.348807 -0.692552 -0.037932 -0.015874 0.002171 0.041177 0.005781 -0.000858 0.002208 0.006458 -0.017450 -0.007335 -0.002205 0.009540 1.742038 2.195743 0.324368 -0.000219 1.435128 0.029050 1.595243 -0.000000 23 H 3.571621 7.780979 5.494012 0.104166 1.177556 0.82308717E+01 0.81287909E+02 1.843137 1.680884 -0.864471 2.477311 0.998932 3.440621 9.624805 0.481798 1.287244 -0.708703 -0.008879 0.054093 0.020909 0.058669 0.001761 -0.010520 0.008811 -0.021085 -0.017592 -0.018982 0.001869 0.017113 1.912121 1.524757 -0.233147 -0.080768 2.677668 0.324578 1.533937 -0.000001 24 H 4.717760 1.465105 12.831798 0.089562 1.041666 0.75350305E+01 0.74381835E+02 1.810555 1.687140 -1.430951 2.180520 0.992486 4.133157 12.405562 0.438002 1.416604 -0.677135 0.017431 0.000550 0.027497 0.032561 0.000884 0.001590 -0.000197 0.015679 -0.001937 -0.007578 -0.000906 0.008484 1.876367 1.819816 -0.101757 0.511059 1.415170 -0.088481 2.394114 0.000000 25 H 5.734527 0.693387 10.927155 0.099668 1.091811 0.79424564E+01 0.77231362E+02 1.702648 1.611192 -0.742174 2.514709 0.999730 3.385494 9.196797 0.513921 1.225663 -0.722196 0.033933 -0.013203 -0.003330 0.036563 -0.010837 -0.002258 0.008900 0.021494 0.018722 -0.020476 0.004581 0.015895 1.734290 2.233852 -0.342924 0.111520 1.483011 -0.062227 1.486007 -0.000000 26 H 4.612346 0.718727 8.920407 0.117217 1.105512 0.81705302E+01 0.79699680E+02 1.692708 1.616979 -0.910443 2.449975 0.998780 3.306348 8.881229 0.523251 1.200024 -0.728882 0.018127 -0.014984 -0.030149 0.038237 -0.010920 -0.006045 0.007207 0.015276 0.003226 -0.014846 -0.002659 0.017504 1.713196 1.587791 -0.123758 -0.264356 1.459788 0.241278 2.092010 -0.000001 27 H 1.421174 2.356008 10.736690 0.134820 1.003560 0.72625672E+01 0.70310689E+02 1.709177 1.616235 -1.365402 2.247583 0.993653 3.628795 10.431083 0.469056 1.348807 -0.692552 -0.037932 0.015874 -0.002171 0.041177 -0.005782 0.000858 0.002208 0.006458 -0.017450 -0.007335 -0.002205 0.009540 1.742038 2.195743 -0.324369 0.000219 1.435129 0.029049 1.595244 -0.000000 28 H 8.363171 5.061827 4.323737 0.104167 1.177556 0.82308677E+01 0.81287859E+02 1.843136 1.680884 -0.864470 2.477311 0.998932 3.440620 9.624802 0.481798 1.287244 -0.708703 -0.008879 -0.054093 -0.020909 0.058669 -0.001761 0.010520 0.008811 -0.021085 -0.017592 -0.018982 0.001869 0.017113 1.912120 1.524757 0.233147 0.080768 2.677666 0.324577 1.533936 -0.000001 29 C 1.835164 9.342064 2.171686 -0.051948 36.884475 0.44830065E+03 0.10538957E+05 9.521474 6.982302 0.120680 2.039920 0.999348 27.478376 77.024906 0.638879 0.407811 -1.078072 -0.018026 -0.019415 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-0.635336 38.113124 0.60437996E+03 0.14934249E+05 8.931655 7.588867 0.514239 2.189819 0.997652 28.956762 76.730358 0.693678 0.357335 -1.142309 0.005885 0.007553 -0.072010 0.072643 0.011912 0.008359 -0.036301 0.033047 -0.266328 -0.099949 0.035106 0.064843 9.757639 13.494262 2.463555 -2.154772 6.931082 -0.122493 8.847573 0.000001 107 O 5.875399 5.466251 16.268992 -0.666630 49.848701 0.68971862E+03 0.17645343E+05 10.771980 8.193030 0.105304 2.058545 0.995313 29.591167 80.232999 0.655994 0.364963 -1.134347 0.072257 0.033528 0.040675 0.089441 -0.022501 -0.028494 -0.044364 -0.031293 -0.134637 -0.078657 0.019288 0.059369 12.664747 20.700259 4.409771 1.343222 9.437775 1.084955 7.856207 0.000000 108 O 7.799685 5.640207 15.168226 -0.704253 47.685788 0.74561555E+03 0.19453950E+05 10.430614 8.516796 0.098566 2.038865 0.996052 30.559891 83.724318 0.643494 0.364812 -1.134271 -0.069673 0.085556 0.033863 0.115416 -0.015869 -0.029182 -0.041930 -0.071196 0.008155 -0.065146 0.001729 0.063416 11.693421 10.884946 -0.406936 -5.161215 8.299638 2.323761 15.895680 -0.000000 109 O 3.355043 2.420622 4.726264 -0.640225 44.816106 0.68138953E+03 0.17431245E+05 10.120382 8.210151 0.007688 2.015794 0.996846 29.973268 82.061423 0.645409 0.370969 -1.126366 -0.046645 0.026184 0.005335 0.053757 -0.047066 0.072831 0.020081 -0.044933 0.213309 -0.116175 0.012296 0.103879 11.433453 9.758330 -2.701306 -2.026051 16.540998 3.560825 8.001030 -0.000000 110 O 1.782457 3.516055 5.813482 -0.642356 44.034179 0.67581968E+03 0.17222282E+05 9.978919 8.099013 0.025639 2.034493 0.996479 29.485135 80.097201 0.660361 0.363969 -1.133783 0.054698 0.038339 0.009231 0.067431 -0.035133 -0.009270 0.016070 0.093445 0.137069 -0.082499 0.026331 0.056168 11.426109 14.579102 1.193436 -4.075433 11.663235 -0.833124 8.035992 0.000000 111 O 5.110667 3.390698 2.708521 -0.627553 37.882045 0.56216206E+03 0.13677783E+05 8.956795 7.363013 0.258294 2.117269 0.996448 28.641587 75.960568 0.696099 0.361644 -1.135898 -0.001224 0.072321 -0.082461 0.109688 0.009615 0.057887 0.010309 -0.015839 -0.067037 -0.068878 0.013735 0.055143 9.975318 6.036137 -0.170995 -0.357902 16.656606 2.386856 7.233210 0.000000 112 O 6.115934 5.347596 2.395727 -0.520054 28.198246 0.42397320E+03 0.95886426E+04 7.205847 6.265991 0.587172 2.249137 0.998212 26.450059 67.072058 0.779857 0.347274 -1.150393 -0.010708 -0.053186 0.003991 0.054400 0.041566 0.044700 -0.023500 -0.004630 -0.075522 -0.076459 0.018885 0.057574 7.657403 7.496945 2.906340 -1.784294 8.847010 -0.958247 6.628256 -0.000000 113 O 2.688060 1.028044 7.294195 -0.649221 37.662847 0.62586447E+03 0.15651456E+05 8.954221 7.788695 0.341255 2.122507 0.997930 29.681836 79.966767 0.673831 0.363480 -1.133767 0.033043 -0.011363 0.056395 0.066343 0.036655 -0.062716 0.003122 -0.132151 0.029816 -0.111820 0.037228 0.074591 9.862131 7.549440 -0.162510 -0.550630 7.334654 2.432335 14.702299 0.000000 114 O 0.986101 1.999099 8.257905 -0.635336 38.113128 0.60438000E+03 0.14934251E+05 8.931656 7.588867 0.514239 2.189819 0.997652 28.956762 76.730360 0.693678 0.357335 -1.142309 0.005885 -0.007553 0.072010 0.072643 -0.011912 -0.008359 -0.036301 0.033047 -0.266328 -0.099949 0.035106 0.064843 9.757640 13.494264 -2.463556 2.154772 6.931082 -0.122494 8.847574 0.000001 115 O 1.083849 2.748668 13.184255 -0.666630 49.848689 0.68971844E+03 0.17645337E+05 10.771978 8.193029 0.105305 2.058545 0.995313 29.591166 80.232994 0.655994 0.364963 -1.134347 0.072257 -0.033528 -0.040675 0.089441 0.022501 0.028494 -0.044364 -0.031293 -0.134637 -0.078657 0.019288 0.059369 12.664744 20.700258 -4.409763 -1.343222 9.437769 1.084954 7.856206 0.000000 116 O 3.008135 2.574713 14.285021 -0.704253 47.685790 0.74561545E+03 0.19453946E+05 10.430614 8.516795 0.098567 2.038865 0.996052 30.559890 83.724310 0.643494 0.364812 -1.134271 -0.069673 -0.085556 -0.033863 0.115416 0.015869 0.029182 -0.041930 -0.071196 0.008155 -0.065146 0.001729 0.063416 11.693422 10.884946 0.406938 5.161217 8.299639 2.323764 15.895680 -0.000000 117 O 8.146593 0.317685 5.091485 -0.640225 44.816110 0.68138957E+03 0.17431247E+05 10.120383 8.210151 0.007688 2.015794 0.996846 29.973269 82.061426 0.645409 0.370969 -1.126366 -0.046645 -0.026184 -0.005335 0.053757 0.047066 -0.072831 0.020081 -0.044933 0.213309 -0.116175 0.012296 0.103879 11.433454 9.758330 2.701305 2.026051 16.541000 3.560826 8.001031 -0.000000 118 O 6.574007 -0.777748 4.004267 -0.642356 44.034175 0.67581965E+03 0.17222281E+05 9.978918 8.099012 0.025639 2.034493 0.996479 29.485135 80.097198 0.660361 0.363969 -1.133783 0.054698 -0.038339 -0.009231 0.067431 0.035133 0.009270 0.016070 0.093445 0.137069 -0.082499 0.026331 0.056168 11.426108 14.579098 -1.193436 4.075433 11.663234 -0.833123 8.035991 0.000000 119 O 0.319117 -0.652391 7.109228 -0.627553 37.882054 0.56216221E+03 0.13677788E+05 8.956796 7.363014 0.258293 2.117269 0.996448 28.641590 75.960579 0.696099 0.361644 -1.135898 -0.001224 -0.072321 0.082461 0.109688 -0.009615 -0.057887 0.010309 -0.015839 -0.067037 -0.068878 0.013735 0.055143 9.975320 6.036138 0.170993 0.357902 16.656610 2.386856 7.233211 0.000001 120 O 1.324384 7.495211 7.422022 -0.520054 28.198266 0.42397362E+03 0.95886546E+04 7.205851 6.265995 0.587170 2.249136 0.998212 26.450066 67.072090 0.779857 0.347274 -1.150392 -0.010708 0.053186 -0.003991 0.054400 -0.041566 -0.044700 -0.023500 -0.004630 -0.075523 -0.076459 0.018885 0.057574 7.657408 7.496948 -2.906342 1.784294 8.847016 -0.958247 6.628259 -0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000102 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= 39120 The rms potential error without charges in kcal/mol is= 6.45526 The rms potential error with partial charges in kcal/mol is= 2.01746 The RRMSE value at monopole order= 0.31253 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.00953 The RRMSE value at monopole order with cloud penetration is= 0.31130 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.81357 The RRMSE value at dipole order= 0.12603 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.79847 The RRMSE value at dipole order with cloud penetration= 0.12369 ****************************************************** 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.