84 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.729800 0.000000 0.000000 }, { 4.756649 10.916610 0.000000 }, { 4.679047 2.655648 13.752889 }] Nd 4.042767 5.905610 5.112086 2.099190 Nd 16.122729 7.666648 8.640803 2.099190 P 11.840615 3.803765 3.761690 0.877414 P 8.324881 9.768493 9.991199 0.877414 H 9.674955 5.439683 7.671361 0.125601 H 2.807916 2.135092 5.245352 0.112480 H 11.480613 4.719045 6.370338 0.118133 H 1.635127 2.199164 1.478436 0.111746 H 7.204627 5.068193 4.464188 0.110852 H 8.998474 4.269693 3.178293 0.113830 H 10.184780 1.507110 3.050391 0.110932 H 15.398909 8.915907 13.524591 0.123819 H 6.238230 5.233162 12.916713 0.122092 H 7.494156 10.839037 5.986633 0.115861 H 14.969352 10.145907 3.674772 0.130898 H 10.915491 5.952276 2.094565 0.119644 H 10.490541 8.132575 6.081528 0.125602 H 17.357580 11.437166 8.507537 0.112480 H 8.684883 8.853213 7.382551 0.118133 H 18.530369 11.373094 12.274453 0.111746 H 12.960869 8.504065 9.288701 0.110852 H 11.167022 9.302565 10.574596 0.113830 H 9.980716 12.065148 10.702498 0.110932 H 4.766587 4.656351 0.228298 0.123819 H 13.927266 8.339096 0.836176 0.122093 H 12.671340 2.733221 7.766256 0.115861 H 5.196144 3.426351 10.078117 0.130898 H 9.250005 7.619982 11.658324 0.119645 C 11.623511 4.036085 2.002421 -0.150260 C 9.542192 5.218590 6.758170 -0.088580 C 11.851846 2.032277 4.107988 -0.143525 C 10.412495 4.445242 4.647101 -0.134461 C 2.110440 1.558601 4.956541 -0.083280 C 10.612656 4.784685 5.986633 -0.069006 C 8.264640 5.332437 6.188800 -0.014681 C 12.043073 3.025191 1.137364 -0.093141 C 8.068402 4.988067 4.852019 -0.094418 C 9.137098 4.527135 4.081857 -0.089782 C 10.858396 1.178678 3.633513 -0.098497 C 16.158866 7.098606 13.006107 0.016141 C 16.096179 7.276047 11.516669 0.581487 C 11.066116 5.445945 0.116900 -0.095502 C 16.661531 5.905164 13.513589 -0.100249 C 5.842833 10.299943 4.930411 -0.011064 C 6.834748 11.158026 5.382881 -0.099265 C 15.616337 10.747448 4.025471 -0.092499 C 5.756464 8.890176 5.470899 0.639636 C 7.150248 5.862321 7.027726 0.617752 C 11.162758 5.254340 1.499065 -0.073430 C 8.541985 9.536173 11.750468 -0.150260 C 10.623304 8.353668 6.994719 -0.088580 C 8.313650 11.539981 9.644901 -0.143525 C 9.753001 9.127016 9.105788 -0.134461 C 18.055056 12.013657 8.796348 -0.083280 C 9.552840 8.787573 7.766256 -0.069006 C 11.900856 8.239821 7.564089 -0.014681 C 8.122423 10.547067 12.615525 -0.093141 C 12.097094 8.584191 8.900870 -0.094418 C 11.028398 9.045123 9.671032 -0.089782 C 9.307100 12.393580 10.119376 -0.098497 C 4.006630 6.473652 0.746782 0.016141 C 4.069317 6.296211 2.236220 0.581487 C 9.099380 8.126313 13.635989 -0.095502 C 3.503965 7.667094 0.239300 -0.100249 C 14.322663 3.272315 8.822478 -0.011064 C 13.330748 2.414232 8.370008 -0.099265 C 4.549159 2.824810 9.727418 -0.092500 C 14.409032 4.682082 8.281990 0.639636 C 13.015248 7.709937 6.725163 0.617752 C 9.002738 8.317918 12.253824 -0.073431 O 6.191220 6.656531 10.801519 -0.606923 O 7.407743 6.316031 8.178843 -0.578745 O 6.260101 8.698773 6.611014 -0.679091 O 15.184387 8.024651 11.006437 -0.682077 O 5.174859 8.031557 4.761250 -0.642583 O 5.956162 5.884706 6.567004 -0.763951 O 13.100274 4.425378 4.278524 -0.762498 O 13.974276 6.915727 2.951370 -0.606923 O 12.757753 7.256227 5.574046 -0.578745 O 13.905395 4.873485 7.141875 -0.679091 O 4.981109 5.547607 2.746452 -0.682077 O 14.990637 5.540701 8.991639 -0.642583 O 14.209334 7.687552 7.185885 -0.763951 O 7.065222 9.146880 9.474365 -0.762498 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 4.042767 5.905610 5.112086 2.099190 160.843547 0.36551499E+04 0.13023768E+06 19.296700 16.016024 2.553799 2.459571 0.999457 84.782231 205.101456 0.653189 0.263169 -1.341017 -0.028952 0.011182 0.003629 0.031248 -0.000838 0.010229 -0.002025 -0.066469 -0.224899 -0.076291 0.005530 0.070760 23.623446 24.884920 6.820301 2.834605 19.959532 0.842662 26.025887 0.000083 2 Nd 16.122729 7.666648 8.640803 2.099190 160.843519 0.36551491E+04 0.13023764E+06 19.296697 16.016021 2.553799 2.459571 0.999457 84.782229 205.101442 0.653190 0.263169 -1.341017 0.028952 -0.011183 -0.003629 0.031248 -0.000838 0.010229 -0.002025 -0.066469 -0.224899 -0.076290 0.005530 0.070760 23.623443 24.884917 6.820300 2.834604 19.959529 0.842662 26.025883 0.000082 3 P 11.840615 3.803765 3.761690 0.877414 108.225971 0.18597191E+04 0.61311447E+05 17.845861 13.301446 0.023511 1.796454 0.998536 54.300473 170.231546 0.520751 0.356765 -1.134411 0.112114 0.068188 0.037989 0.136610 -0.003494 0.011760 0.000248 -0.028194 -0.003509 -0.020895 0.005668 0.015227 22.808601 19.215899 0.925347 -2.096719 22.471149 -1.505324 26.738756 0.000003 4 P 8.324881 9.768493 9.991199 0.877414 108.225967 0.18597190E+04 0.61311442E+05 17.845860 13.301446 0.023511 1.796454 0.998536 54.300471 170.231536 0.520751 0.356765 -1.134411 -0.112114 -0.068188 -0.037989 0.136610 -0.003494 0.011760 0.000248 -0.028194 -0.003509 -0.020895 0.005668 0.015227 22.808601 19.215898 0.925347 -2.096719 22.471148 -1.505324 26.738755 0.000003 5 H 9.674955 5.439683 7.671361 0.125601 1.158100 0.87945632E+01 0.87296522E+02 1.745362 1.677465 -0.989596 2.413739 0.998125 3.318740 8.964609 0.514280 1.199842 -0.729606 0.008503 0.009124 0.042362 0.044160 -0.001238 0.009295 0.003656 0.019169 0.045580 -0.017883 -0.002303 0.020186 1.760187 1.602837 -0.029441 0.035962 1.527802 0.266732 2.149921 0.000004 6 H 2.807916 2.135092 5.245352 0.112480 1.325602 0.10119849E+02 0.10484319E+03 1.956854 1.833163 -1.231180 2.288904 0.995221 3.663255 10.366658 0.474767 1.245258 -0.717316 0.032025 0.020385 0.013263 0.040213 0.002556 0.010984 -0.002069 0.015645 -0.024883 -0.013943 -0.002951 0.016894 2.017411 2.069363 0.517441 0.285654 2.261291 0.140497 1.721579 0.000004 7 H 11.480613 4.719045 6.370338 0.118133 1.038337 0.73370461E+01 0.71471852E+02 1.774245 1.640589 -1.274618 2.273617 0.994589 3.782546 11.036633 0.457070 1.375656 -0.686653 0.037004 0.001412 0.019611 0.041904 -0.003889 0.005771 0.005723 0.012106 0.029479 -0.014292 0.001060 0.013232 1.873113 2.521560 -0.161613 0.355416 1.496773 0.004625 1.601007 0.000001 8 H 1.635127 2.199164 1.478436 0.111746 1.244773 0.92307440E+01 0.92398750E+02 1.800080 1.692002 -1.052909 2.370451 0.997890 3.399680 9.110960 0.526115 1.163045 -0.738038 0.018224 -0.038008 0.007023 0.042732 -0.013623 0.000882 0.003797 -0.022117 -0.008539 -0.016562 -0.002829 0.019391 1.845428 1.446107 -0.216168 0.078814 2.201342 -0.455946 1.888836 0.000004 9 H 7.204627 5.068193 4.464188 0.110852 1.234055 0.89511645E+01 0.90404960E+02 1.887663 1.735679 -1.297922 2.254986 0.994361 3.758522 10.682610 0.480510 1.262091 -0.711185 -0.029398 0.004211 -0.022988 0.037555 -0.000797 0.006953 0.007006 0.007819 0.029362 -0.012078 -0.002666 0.014744 1.979618 2.734183 -0.220515 0.353261 1.487942 0.005467 1.716730 0.000002 10 H 8.998474 4.269693 3.178293 0.113830 1.243254 0.92864971E+01 0.93392283E+02 1.824198 1.718190 -1.001296 2.398821 0.998123 3.410423 9.256428 0.510887 1.192125 -0.731176 -0.015226 -0.009849 -0.038897 0.042917 -0.002194 0.011471 0.009120 0.015690 0.024354 -0.017563 -0.001178 0.018741 1.862298 1.631511 -0.048610 -0.037332 1.517866 0.279793 2.437517 0.000002 11 H 10.184780 1.507110 3.050391 0.110932 1.263393 0.95032455E+01 0.95741948E+02 1.816682 1.717606 -0.955527 2.420954 0.997824 3.385810 9.078626 0.522239 1.164143 -0.738473 -0.032725 0.008908 -0.025706 0.042557 0.002769 0.018087 -0.001801 0.004997 -0.022084 -0.020339 0.001528 0.018811 1.849684 1.866848 -0.241234 0.380731 1.827910 -0.294114 1.854294 0.000004 12 H 15.398909 8.915907 13.524591 0.123819 1.200613 0.90776042E+01 0.90204815E+02 1.744415 1.671316 -0.967504 2.423397 0.998329 3.257748 8.610603 0.534159 1.153924 -0.741803 -0.016126 0.035039 -0.014295 0.041135 -0.013283 -0.001499 0.001101 -0.024073 0.003771 -0.018597 0.001139 0.017458 1.749465 1.536900 -0.255366 0.127835 1.978187 -0.294722 1.733309 0.000004 13 H 6.238230 5.233162 12.916713 0.122092 1.133418 0.82595004E+01 0.80034903E+02 1.661218 1.578182 -0.925729 2.439091 0.998718 3.205790 8.324699 0.558971 1.130815 -0.746729 0.015676 -0.029307 -0.025634 0.041972 -0.013026 0.000606 0.004803 -0.020864 0.004662 -0.017831 0.000833 0.016997 1.688758 1.354226 -0.130567 -0.142246 1.771862 0.373074 1.940187 0.000005 14 H 7.494156 10.839037 5.986633 0.115861 1.125190 0.81606193E+01 0.80344779E+02 1.768383 1.654132 -1.067422 2.370119 0.996729 3.532555 9.835943 0.494793 1.257327 -0.713563 0.028696 -0.013379 0.024605 0.040098 0.000290 0.012475 -0.003496 0.003443 -0.025366 -0.016198 0.002834 0.013365 1.830286 1.870353 -0.257862 0.497580 1.756877 -0.294270 1.863627 0.000003 15 H 14.969352 10.145907 3.674772 0.130898 1.105230 0.78971401E+01 0.76322960E+02 1.692278 1.587576 -0.904428 2.459969 0.998871 3.227241 8.607578 0.529530 1.196824 -0.729916 -0.028603 -0.028479 -0.017245 0.043893 0.007298 0.013474 -0.001302 0.004200 -0.013360 -0.016094 0.000202 0.015892 1.739767 1.720192 0.441016 0.242627 1.998453 0.188206 1.500656 0.000003 16 H 10.915491 5.952276 2.094565 0.119644 1.196062 0.88979635E+01 0.88494315E+02 1.782655 1.686700 -0.849602 2.480674 0.998952 3.299704 8.893227 0.513647 1.198993 -0.730453 -0.006660 0.038277 0.024359 0.045857 -0.011779 0.002429 0.006313 -0.026720 0.009623 -0.020304 0.002309 0.017996 1.829630 1.531569 -0.147843 -0.230469 1.846774 0.404834 2.110546 0.000003 17 H 10.490541 8.132575 6.081528 0.125602 1.158100 0.87945558E+01 0.87296429E+02 1.745361 1.677464 -0.989595 2.413739 0.998125 3.318739 8.964605 0.514280 1.199842 -0.729606 -0.008503 -0.009124 -0.042362 0.044160 -0.001238 0.009295 0.003656 0.019169 0.045580 -0.017883 -0.002303 0.020186 1.760186 1.602836 -0.029441 0.035962 1.527801 0.266732 2.149919 0.000004 18 H 17.357580 11.437166 8.507537 0.112480 1.325603 0.10119861E+02 0.10484335E+03 1.956855 1.833164 -1.231180 2.288904 0.995221 3.663257 10.366666 0.474767 1.245258 -0.717316 -0.032025 -0.020385 -0.013263 0.040212 0.002556 0.010984 -0.002069 0.015645 -0.024883 -0.013943 -0.002951 0.016894 2.017413 2.069365 0.517442 0.285654 2.261293 0.140497 1.721580 0.000004 19 H 8.684883 8.853213 7.382551 0.118133 1.038337 0.73370449E+01 0.71471837E+02 1.774245 1.640589 -1.274618 2.273617 0.994589 3.782546 11.036633 0.457070 1.375656 -0.686653 -0.037004 -0.001412 -0.019611 0.041904 -0.003889 0.005771 0.005723 0.012106 0.029479 -0.014292 0.001060 0.013232 1.873113 2.521560 -0.161613 0.355416 1.496773 0.004625 1.601007 0.000001 20 H 18.530369 11.373094 12.274453 0.111746 1.244774 0.92307464E+01 0.92398784E+02 1.800080 1.692003 -1.052909 2.370451 0.997890 3.399680 9.110962 0.526114 1.163045 -0.738038 -0.018224 0.038008 -0.007023 0.042732 -0.013623 0.000882 0.003797 -0.022116 -0.008539 -0.016562 -0.002829 0.019391 1.845429 1.446107 -0.216168 0.078814 2.201343 -0.455946 1.888837 0.000004 21 H 12.960869 8.504065 9.288701 0.110852 1.234055 0.89511626E+01 0.90404940E+02 1.887663 1.735679 -1.297922 2.254987 0.994361 3.758522 10.682611 0.480510 1.262091 -0.711185 0.029398 -0.004211 0.022988 0.037555 -0.000797 0.006953 0.007006 0.007819 0.029362 -0.012078 -0.002666 0.014744 1.979618 2.734183 -0.220515 0.353261 1.487942 0.005467 1.716730 0.000002 22 H 11.167022 9.302565 10.574596 0.113830 1.243254 0.92864968E+01 0.93392276E+02 1.824198 1.718190 -1.001296 2.398821 0.998123 3.410423 9.256427 0.510887 1.192125 -0.731176 0.015226 0.009849 0.038897 0.042917 -0.002194 0.011471 0.009120 0.015690 0.024354 -0.017563 -0.001178 0.018741 1.862298 1.631511 -0.048610 -0.037332 1.517865 0.279793 2.437516 0.000002 23 H 9.980716 12.065148 10.702498 0.110932 1.263393 0.95032428E+01 0.95741919E+02 1.816682 1.717606 -0.955527 2.420954 0.997824 3.385809 9.078625 0.522239 1.164144 -0.738472 0.032725 -0.008908 0.025706 0.042557 0.002769 0.018087 -0.001801 0.004997 -0.022084 -0.020339 0.001528 0.018811 1.849684 1.866849 -0.241234 0.380731 1.827910 -0.294114 1.854294 0.000004 24 H 4.766587 4.656351 0.228298 0.123819 1.200614 0.90776148E+01 0.90204946E+02 1.744416 1.671317 -0.967504 2.423397 0.998329 3.257750 8.610609 0.534159 1.153924 -0.741803 0.016126 -0.035039 0.014295 0.041135 -0.013283 -0.001499 0.001101 -0.024073 0.003771 -0.018597 0.001139 0.017458 1.749466 1.536900 -0.255367 0.127835 1.978188 -0.294722 1.733310 0.000004 25 H 13.927266 8.339096 0.836176 0.122093 1.133418 0.82595014E+01 0.80034920E+02 1.661218 1.578182 -0.925728 2.439091 0.998718 3.205790 8.324701 0.558970 1.130815 -0.746729 -0.015676 0.029307 0.025634 0.041972 -0.013026 0.000606 0.004803 -0.020864 0.004662 -0.017831 0.000833 0.016997 1.688759 1.354226 -0.130567 -0.142246 1.771862 0.373075 1.940188 0.000005 26 H 12.671340 2.733221 7.766256 0.115861 1.125190 0.81606195E+01 0.80344788E+02 1.768383 1.654132 -1.067422 2.370119 0.996729 3.532555 9.835946 0.494792 1.257328 -0.713563 -0.028695 0.013379 -0.024605 0.040098 0.000290 0.012475 -0.003496 0.003442 -0.025366 -0.016198 0.002834 0.013365 1.830286 1.870353 -0.257863 0.497581 1.756878 -0.294270 1.863628 0.000003 27 H 5.196144 3.426351 10.078117 0.130898 1.105229 0.78971365E+01 0.76322922E+02 1.692278 1.587576 -0.904427 2.459970 0.998871 3.227240 8.607577 0.529529 1.196825 -0.729916 0.028603 0.028479 0.017245 0.043893 0.007298 0.013474 -0.001302 0.004200 -0.013360 -0.016094 0.000202 0.015892 1.739767 1.720192 0.441016 0.242627 1.998453 0.188206 1.500657 0.000003 28 H 9.250005 7.619982 11.658324 0.119645 1.196061 0.88979535E+01 0.88494186E+02 1.782654 1.686699 -0.849601 2.480674 0.998952 3.299703 8.893221 0.513648 1.198992 -0.730453 0.006660 -0.038277 -0.024359 0.045857 -0.011779 0.002429 0.006313 -0.026720 0.009623 -0.020304 0.002309 0.017996 1.829628 1.531568 -0.147843 -0.230468 1.846772 0.404833 2.110544 0.000003 29 C 11.623511 4.036085 2.002421 -0.150260 40.823598 0.56584278E+03 0.14169428E+05 10.457557 8.030748 -0.243558 1.902611 0.997496 30.387388 89.342848 0.572271 0.427413 -1.060239 0.019759 0.025498 -0.077390 0.083844 0.016545 0.010939 0.005518 0.027497 0.017936 -0.024506 -0.001506 0.026011 12.789069 6.294583 -1.632992 -0.364321 10.957734 -1.447709 21.114889 0.000001 30 C 9.542192 5.218590 6.758170 -0.088580 32.395346 0.41616137E+03 0.96810435E+04 8.872609 6.822894 0.071216 2.003806 0.999635 28.692916 82.147269 0.627681 0.419476 -1.061883 0.000686 0.002675 -0.024188 0.024345 0.009261 0.008989 -0.007398 -0.018587 0.064412 -0.026463 0.001909 0.024554 10.557310 15.952007 -3.158935 -2.021326 6.444228 2.302505 9.275694 0.000006 31 C 11.851846 2.032277 4.107988 -0.143525 41.131780 0.55905953E+03 0.13937569E+05 10.430678 7.934731 -0.223270 1.906057 0.998109 30.218647 88.238567 0.581754 0.422316 -1.064938 0.006523 -0.075057 0.023074 0.078794 0.010301 -0.016294 0.000254 -0.013824 0.020188 -0.023215 0.004594 0.018621 12.695489 9.486931 0.525139 3.102742 19.254599 -3.427104 9.344939 0.000002 32 C 10.412495 4.445242 4.647101 -0.134461 39.752071 0.55460928E+03 0.13800942E+05 10.203999 7.917595 -0.187893 1.921383 0.998034 30.002926 87.567025 0.580703 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0.027894 -0.015281 -0.095928 -0.044703 0.007601 0.037102 10.417914 5.513274 -1.205019 -0.254075 8.489579 -1.205278 17.250888 0.000002 71 O 6.191220 6.656531 10.801519 -0.606923 35.062357 0.55337795E+03 0.13419341E+05 8.562983 7.307587 0.340322 2.140955 0.997189 28.613876 75.912143 0.697974 0.361874 -1.135024 0.004184 -0.023724 0.036421 0.043667 0.033128 -0.063422 0.050104 0.013933 -0.158331 -0.113332 0.045065 0.068267 9.803352 7.900417 -0.502795 -2.632799 7.094073 2.029154 14.415565 0.000002 72 O 7.407743 6.316031 8.178843 -0.578745 33.833799 0.53229558E+03 0.12771220E+05 8.332841 7.171212 0.293864 2.143890 0.996077 27.823221 73.194675 0.704633 0.362296 -1.135772 0.038080 -0.042648 0.006337 0.057525 0.039271 0.019418 -0.008910 -0.127743 0.158143 -0.104177 0.047331 0.056846 9.267470 8.078045 -0.113067 -0.496233 7.516011 3.393333 12.208354 0.000003 73 O 6.260101 8.698773 6.611014 -0.679091 44.873412 0.70574172E+03 0.18161215E+05 10.091891 8.305632 0.141209 2.062235 0.996189 29.981459 81.558527 0.649346 0.366548 -1.132995 0.050546 -0.010031 -0.084587 0.099048 -0.037273 -0.000623 0.004658 0.117768 0.051959 -0.078542 0.017430 0.061112 11.569334 9.428245 -0.228323 3.832273 10.382744 -3.584136 14.897014 -0.000000 74 O 15.184387 8.024651 11.006437 -0.682077 34.746461 0.56788712E+03 0.13827599E+05 8.333265 7.276596 0.574574 2.189491 0.998871 29.745805 78.463626 0.719442 0.349644 -1.147553 -0.012957 -0.023475 0.075863 0.080462 -0.001357 0.060464 -0.020968 0.012336 -0.249269 -0.109269 0.035696 0.073573 9.093609 9.610592 -2.118451 3.008134 6.892498 -1.721509 10.777736 0.000004 75 O 5.174859 8.031557 4.761250 -0.642583 42.426786 0.62175371E+03 0.15528830E+05 9.782270 7.803087 0.198501 2.088055 0.997073 29.324979 79.050857 0.667790 0.367236 -1.130436 0.034551 0.052368 -0.008193 0.063272 -0.015139 -0.009425 0.056908 0.104817 -0.034270 -0.088939 0.022825 0.066114 11.686359 9.376715 5.222036 2.633664 16.117323 3.622851 9.565039 -0.000000 76 O 5.956162 5.884706 6.567004 -0.763951 53.795347 0.83830681E+03 0.22592424E+05 11.465708 9.086062 -0.074988 1.953250 0.998845 32.715978 92.020923 0.615413 0.369300 -1.127312 0.084949 -0.013763 0.038932 0.094453 0.025481 0.006943 -0.083794 -0.012495 -0.144065 -0.104532 0.016317 0.088215 14.111543 24.756129 -0.634020 2.393675 8.448039 0.119876 9.130462 0.000001 77 O 13.100274 4.425378 4.278524 -0.762498 52.291013 0.84557911E+03 0.22824994E+05 11.392617 9.231007 -0.290766 1.910364 0.995271 31.819735 89.409485 0.600447 0.377899 -1.121467 -0.047053 -0.017107 -0.017101 0.052906 0.014899 0.004906 0.002275 -0.007296 -0.010692 -0.014168 -0.004029 0.018197 13.599250 16.718289 6.850271 3.035567 13.158649 1.950650 10.920813 0.000000 78 O 13.974276 6.915727 2.951370 -0.606923 35.062367 0.55337814E+03 0.13419347E+05 8.562984 7.307588 0.340321 2.140954 0.997189 28.613879 75.912156 0.697974 0.361874 -1.135024 -0.004184 0.023724 -0.036421 0.043667 0.033128 -0.063422 0.050104 0.013933 -0.158331 -0.113332 0.045065 0.068267 9.803354 7.900418 -0.502795 -2.632799 7.094075 2.029154 14.415569 0.000002 79 O 12.757753 7.256227 5.574046 -0.578745 33.833803 0.53229566E+03 0.12771223E+05 8.332842 7.171213 0.293863 2.143889 0.996077 27.823222 73.194681 0.704633 0.362296 -1.135772 -0.038080 0.042648 -0.006337 0.057525 0.039271 0.019418 -0.008910 -0.127743 0.158143 -0.104177 0.047331 0.056846 9.267471 8.078046 -0.113067 -0.496233 7.516012 3.393334 12.208356 0.000003 80 O 13.905395 4.873485 7.141875 -0.679091 44.873413 0.70574175E+03 0.18161216E+05 10.091891 8.305632 0.141210 2.062235 0.996189 29.981460 81.558529 0.649346 0.366548 -1.132995 -0.050546 0.010031 0.084587 0.099048 -0.037273 -0.000623 0.004658 0.117768 0.051959 -0.078542 0.017430 0.061112 11.569334 9.428245 -0.228323 3.832272 10.382744 -3.584136 14.897014 -0.000000 81 O 4.981109 5.547607 2.746452 -0.682077 34.746458 0.56788707E+03 0.13827597E+05 8.333265 7.276596 0.574575 2.189491 0.998871 29.745804 78.463622 0.719442 0.349644 -1.147553 0.012957 0.023475 -0.075863 0.080462 -0.001358 0.060464 -0.020968 0.012336 -0.249269 -0.109269 0.035696 0.073573 9.093608 9.610591 -2.118451 3.008134 6.892498 -1.721509 10.777735 0.000004 82 O 14.990637 5.540701 8.991639 -0.642583 42.426786 0.62175371E+03 0.15528830E+05 9.782270 7.803087 0.198501 2.088055 0.997073 29.324979 79.050856 0.667790 0.367236 -1.130436 -0.034551 -0.052368 0.008193 0.063272 -0.015139 -0.009425 0.056908 0.104817 -0.034270 -0.088939 0.022825 0.066114 11.686359 9.376715 5.222036 2.633664 16.117323 3.622851 9.565039 -0.000000 83 O 14.209334 7.687552 7.185885 -0.763951 53.795347 0.83830681E+03 0.22592424E+05 11.465708 9.086062 -0.074988 1.953250 0.998845 32.715978 92.020922 0.615413 0.369300 -1.127312 -0.084949 0.013763 -0.038932 0.094453 0.025481 0.006943 -0.083794 -0.012495 -0.144065 -0.104532 0.016317 0.088215 14.111543 24.756129 -0.634020 2.393675 8.448039 0.119876 9.130462 0.000001 84 O 7.065222 9.146880 9.474365 -0.762498 52.291018 0.84557921E+03 0.22824998E+05 11.392618 9.231008 -0.290766 1.910364 0.995271 31.819736 89.409491 0.600447 0.377899 -1.121467 0.047053 0.017107 0.017101 0.052906 0.014899 0.004906 0.002275 -0.007296 -0.010692 -0.014168 -0.004029 0.018197 13.599252 16.718291 6.850272 3.035568 13.158651 1.950650 10.920814 0.000000 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000408 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= 104038 The rms potential error without charges in kcal/mol is= 3.27763 The rms potential error with partial charges in kcal/mol is= 1.50644 The RRMSE value at monopole order= 0.45961 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.51505 The RRMSE value at monopole order with cloud penetration is= 0.46224 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.31762 The RRMSE value at dipole order= 0.09691 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.30631 The RRMSE value at dipole order with cloud penetration= 0.09345 ****************************************************** 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.