164 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.145500 0.000000 0.000000 }, { 0.000000 17.007200 0.000000 }, { 0.000000 -5.489327 24.998095 }] Nd 0.332787 14.458412 10.473952 2.056333 Nd 6.083924 5.546030 10.428705 2.077737 Nd 0.332787 8.307725 2.025096 2.056332 Nd 6.083924 0.212907 2.070342 2.077737 Nd 11.812713 -2.940539 14.524143 2.056332 Nd 6.061576 5.971843 14.569390 2.077737 Nd 11.812713 3.210148 22.972999 2.056332 Nd 6.061576 11.304966 22.927753 2.077737 H 0.195543 -0.011491 5.892051 0.136057 H 10.934594 0.547298 3.974697 0.138152 H 2.816541 0.902781 15.096350 0.140671 H 4.001942 2.992627 14.733877 0.133207 H 7.688102 1.302489 14.786373 0.136965 H 9.048398 -0.661461 14.366405 0.108982 H 0.195543 5.770428 6.606997 0.136057 H 10.934594 5.211638 8.524350 0.138152 H 2.816541 -0.633172 22.400793 0.140671 H 4.001942 -2.723018 22.763265 0.133207 H 7.688102 -1.032880 22.710769 0.136965 H 9.048398 0.931070 23.130737 0.108982 H 11.949957 11.529364 19.106044 0.136057 H 1.210906 10.970575 21.023398 0.138152 H 9.328959 10.615092 9.901745 0.140671 H 8.143558 8.525246 10.264218 0.133207 H 4.457399 10.215384 10.211722 0.136965 H 3.097103 12.179334 10.631690 0.108982 H 11.949957 5.747445 18.391098 0.136057 H 1.210906 6.306235 16.473745 0.138152 H 9.328959 12.151045 2.597302 0.140671 H 8.143558 14.240891 2.234830 0.133207 H 4.457399 12.550753 2.287326 0.136965 H 3.097103 10.586803 1.867358 0.108982 C 10.896943 -1.239553 6.581998 -0.093686 C 11.490858 -0.363413 5.752062 -0.118144 C 10.677109 -0.039699 4.649646 -0.108958 C 9.488065 -0.669353 4.674644 -0.108279 C 11.454421 15.224080 7.856901 0.613668 C 8.376751 -0.474913 3.727216 0.589360 C 2.228699 0.865608 13.158997 -0.118565 C 2.850549 1.335086 14.273912 -0.107669 C 3.547701 2.532584 14.063928 -0.094323 C 3.483329 2.942839 12.776526 -0.114903 C 1.407663 -0.382368 12.971511 0.678798 C 4.118539 4.092936 12.124076 0.663461 C 8.001455 1.941923 12.889018 -0.112931 C 8.098619 1.125991 13.971435 -0.108449 C 8.878360 -0.003312 13.731454 -0.138999 C 9.362966 -0.039142 12.454051 -0.125022 C 7.298231 3.259226 12.784026 0.688747 C 10.283595 -1.031681 11.839098 0.647506 C 10.896943 6.998489 5.917049 -0.093686 C 11.490858 6.122350 6.746986 -0.118144 C 10.677109 5.798636 7.849402 -0.108958 C 9.488065 6.428289 7.824404 -0.108279 C 11.454421 7.542056 4.642146 0.613668 C 8.376751 6.233850 8.771832 0.589360 C 2.228699 -0.595999 24.338145 -0.118565 C 2.850549 -1.065477 23.223230 -0.107669 C 3.547701 -2.262975 23.433214 -0.094322 C 3.483329 -2.673229 24.720616 -0.114903 C 1.407663 0.651977 24.525631 0.678798 C 4.118539 1.666000 0.374971 0.663461 C 8.001455 -1.672314 24.608125 -0.112931 C 8.098619 -0.856381 23.525707 -0.108449 C 8.878360 0.272922 23.765689 -0.138999 C 9.362966 5.798078 0.044997 -0.125022 C 7.298231 -2.989617 24.713117 0.688747 C 10.283595 6.790618 0.659950 0.647506 C 1.248557 12.757426 18.416097 -0.093686 C 0.654642 11.881286 19.246033 -0.118144 C 1.468391 11.557572 20.348449 -0.108958 C 2.657435 12.187226 20.323451 -0.108279 C 0.691079 -3.706207 17.141194 0.613668 C 3.768749 11.992786 21.270879 0.589360 C 9.916801 10.652265 11.839098 -0.118565 C 9.294951 10.182787 10.724183 -0.107669 C 8.597799 8.985289 10.934167 -0.094322 C 8.662171 8.575034 12.221569 -0.114903 C 10.737837 11.900241 12.026584 0.678798 C 8.026961 7.424937 12.874019 0.663461 C 4.144045 9.575950 12.109077 -0.112931 C 4.046881 10.391882 11.026660 -0.108449 C 3.267140 11.521185 11.266641 -0.138999 C 2.782534 11.557015 12.544044 -0.125022 C 4.847269 8.258647 12.214069 0.688747 C 1.861905 12.549554 13.158997 0.647506 C 1.248557 4.519384 19.081046 -0.093686 C 0.654642 5.395523 18.251109 -0.118144 C 1.468391 5.719237 17.148693 -0.108958 C 2.657435 5.089584 17.173691 -0.108279 C 0.691079 3.975817 20.355949 0.613668 C 3.768749 5.284023 16.226263 0.589360 C 9.916801 12.113872 0.659950 -0.118565 C 9.294951 12.583350 1.774865 -0.107669 C 8.597799 13.780848 1.564881 -0.094322 C 8.662171 14.191102 0.277479 -0.114903 C 10.737837 10.865896 0.472464 0.678798 C 8.026961 9.851873 24.623124 0.663461 C 4.144045 13.190187 0.389970 -0.112931 C 4.046881 12.374254 1.472388 -0.108449 C 3.267140 11.244951 1.232406 -0.138999 C 2.782534 5.719795 24.953098 -0.125022 C 4.847269 14.507490 0.284978 0.688747 C 1.861905 4.727255 24.338145 0.647506 S 9.349970 15.305268 6.036540 0.152203 S 2.549462 1.855591 11.809850 0.158110 S 8.802208 1.291638 11.542620 0.202014 S 9.349970 7.460869 6.462508 0.152204 S 2.549462 3.903346 0.689197 0.158110 S 8.802208 4.467298 0.956427 0.202014 S 2.795530 -3.787395 18.961555 0.152204 S 9.596038 9.662282 13.188245 0.158110 S 3.343292 10.226235 13.455475 0.202014 S 2.795530 4.057004 18.535587 0.152204 S 9.596038 7.614527 24.308898 0.158110 S 3.343292 7.050575 24.041668 0.202013 O 10.872652 14.273525 8.429358 -0.636025 O 0.344932 -1.254146 8.336865 -0.673443 O 8.507923 0.388179 2.817285 -0.616455 O 7.300660 15.864272 3.857206 -0.687254 O 1.078520 -0.652921 11.801101 -0.668700 O 1.129531 -1.047314 14.001433 -0.650818 O 4.723385 4.971959 12.799025 -0.711218 O 4.067528 4.171766 10.866672 -0.675070 O 7.040746 3.656243 11.626614 -0.660582 O 7.043175 3.857690 13.861444 -0.670468 O 10.561727 -0.917362 10.629190 -0.559938 O 10.782775 -1.932413 12.560293 -0.762070 O 10.872652 8.492611 4.069690 -0.636025 O 0.344932 7.013083 4.162183 -0.673443 O 8.507923 5.370757 9.681762 -0.616455 O 7.300660 6.901865 8.641841 -0.687254 O 1.078520 6.411857 0.697947 -0.668700 O 1.129531 1.316923 23.495709 -0.650818 O 4.723385 -4.702350 24.698118 -0.711218 O 4.067528 1.587171 1.632376 -0.675070 O 7.040746 2.102694 0.872434 -0.660582 O 7.043175 -3.588080 23.635699 -0.670468 O 10.561727 6.676299 1.869858 -0.559938 O 10.782775 2.202022 24.936850 -0.762070 O 1.272848 -2.755652 16.568737 -0.636025 O 11.800568 12.772019 16.661230 -0.673443 O 3.637577 11.129694 22.180810 -0.616455 O 4.844840 -4.346399 21.140889 -0.687254 O 11.066980 12.170794 13.196994 -0.668700 O 11.015969 12.565187 10.996662 -0.650818 O 7.422115 6.545914 12.199070 -0.711218 O 8.077972 7.346107 14.131423 -0.675070 O 5.104754 7.861630 13.371481 -0.660582 O 5.102325 7.660183 11.136651 -0.670468 O 1.583773 12.435235 14.368905 -0.559938 O 1.362725 13.450286 12.437802 -0.762070 O 1.272848 3.025262 20.928405 -0.636025 O 11.800568 4.504790 20.835912 -0.673443 O 3.637577 6.147116 15.316333 -0.616455 O 4.844840 4.616008 16.356254 -0.687254 O 11.066980 5.106016 24.300148 -0.668700 O 11.015969 10.200950 1.502386 -0.650818 O 7.422115 16.220223 0.299977 -0.711218 O 8.077972 9.930702 23.365719 -0.675070 O 5.104754 9.415179 24.125661 -0.660582 O 5.102325 15.105953 1.362396 -0.670468 O 1.583773 4.841574 23.128237 -0.559938 O 1.362725 9.315851 0.061245 -0.762070 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 0.332787 14.458412 10.473952 2.056333 141.739622 0.33570875E+04 0.11762150E+06 17.928630 15.469462 2.602903 2.461655 0.999739 86.092686 209.543860 0.653978 0.267312 -1.329873 -0.015673 0.021285 0.017345 0.031615 0.002970 -0.071773 0.073710 0.059974 -0.350342 -0.165694 0.049231 0.116463 21.479513 17.573027 -2.131751 4.959406 21.694754 -3.035085 25.170759 0.000018 2 Nd 6.083924 5.546030 10.428705 2.077737 133.978477 0.31351278E+04 0.10792174E+06 17.195074 14.868234 2.625529 2.474992 0.999738 85.026718 204.754555 0.672911 0.264420 -1.334242 0.019775 0.001873 0.010666 0.022546 -0.045277 0.159732 0.086520 -0.097282 0.155625 -0.215066 0.038656 0.176410 20.593008 22.149553 3.972157 -6.216489 21.219093 -2.712413 18.410378 0.000012 3 Nd 0.332787 8.307725 2.025096 2.056332 141.739710 0.33570908E+04 0.11762164E+06 17.928639 15.469471 2.602904 2.461655 0.999739 86.092702 209.543932 0.653978 0.267312 -1.329873 -0.015673 -0.021285 -0.017345 0.031615 -0.002971 0.071773 0.073710 0.059974 -0.350342 -0.165694 0.049231 0.116463 21.479522 17.573032 2.131753 -4.959404 21.694767 -3.035088 25.170766 0.000014 4 Nd 6.083924 0.212907 2.070342 2.077737 133.978429 0.31351266E+04 0.10792169E+06 17.195069 14.868230 2.625529 2.474992 0.999738 85.026715 204.754534 0.672911 0.264420 -1.334242 0.019775 -0.001873 -0.010666 0.022546 0.045277 -0.159732 0.086520 -0.097282 0.155625 -0.215066 0.038656 0.176410 20.593001 22.149548 -3.972158 6.216486 21.219087 -2.712415 18.410369 0.000012 5 Nd 11.812713 -2.940539 14.524143 2.056332 141.739687 0.33570895E+04 0.11762159E+06 17.928636 15.469467 2.602903 2.461655 0.999739 86.092697 209.543908 0.653978 0.267312 -1.329873 0.015673 -0.021285 -0.017345 0.031615 0.002970 -0.071773 0.073710 0.059975 -0.350343 -0.165694 0.049231 0.116463 21.479521 17.573033 -2.131752 4.959407 21.694763 -3.035085 25.170766 0.000018 6 Nd 6.061576 5.971843 14.569390 2.077737 133.978434 0.31351265E+04 0.10792168E+06 17.195069 14.868230 2.625529 2.474992 0.999738 85.026711 204.754523 0.672911 0.264420 -1.334242 -0.019775 -0.001873 -0.010666 0.022546 -0.045277 0.159732 0.086520 -0.097282 0.155624 -0.215066 0.038656 0.176410 20.593003 22.149548 3.972155 -6.216488 21.219088 -2.712412 18.410373 0.000014 7 Nd 11.812713 3.210148 22.972999 2.056332 141.739655 0.33570892E+04 0.11762157E+06 17.928634 15.469467 2.602903 2.461655 0.999739 86.092695 209.543898 0.653978 0.267312 -1.329873 0.015673 0.021285 0.017345 0.031615 -0.002971 0.071773 0.073710 0.059974 -0.350342 -0.165694 0.049231 0.116463 21.479515 17.573028 2.131752 -4.959403 21.694760 -3.035087 25.170758 0.000017 8 Nd 6.061576 11.304966 22.927753 2.077737 133.978385 0.31351254E+04 0.10792164E+06 17.195065 14.868227 2.625529 2.474992 0.999738 85.026706 204.754499 0.672911 0.264420 -1.334242 -0.019775 0.001874 0.010666 0.022546 0.045277 -0.159731 0.086520 -0.097282 0.155624 -0.215066 0.038656 0.176410 20.592996 22.149542 -3.972157 6.216484 21.219082 -2.712414 18.410365 0.000016 9 H 0.195543 -0.011491 5.892051 0.136057 1.067366 0.74827838E+01 0.70712061E+02 1.600181 1.507715 -0.798180 2.515595 0.999714 3.034912 7.772626 0.568944 1.139217 -0.745645 0.035618 0.016714 0.007177 0.039994 0.011765 0.003333 -0.009620 0.013626 -0.005380 -0.018664 0.003888 0.014776 1.628303 2.023196 0.288040 0.146827 1.428514 0.006903 1.433199 -0.000000 10 H 10.934594 0.547298 3.974697 0.138152 1.046213 0.73344412E+01 0.69327481E+02 1.614685 1.520292 -0.793487 2.522123 0.999750 3.046584 7.938590 0.548340 1.181730 -0.734974 0.011436 0.025779 -0.029780 0.041015 0.010509 0.000348 -0.010901 0.007412 0.004941 -0.016804 0.002623 0.014180 1.652648 1.433321 0.153400 -0.113274 1.662359 -0.426884 1.862263 -0.000000 11 H 2.816541 0.902781 15.096350 0.140671 1.051142 0.75244349E+01 0.71846236E+02 1.648187 1.563509 -0.770406 2.535091 0.999778 3.066595 8.129390 0.526524 1.218311 -0.726687 -0.000300 -0.020218 0.036886 0.042065 0.008079 0.006195 -0.007351 -0.011195 0.029803 -0.017721 0.003615 0.014106 1.668144 1.363399 0.103682 -0.039679 1.641841 -0.339573 1.999191 0.000001 12 H 4.001942 2.992627 14.733877 0.133207 0.987549 0.68866350E+01 0.65784507E+02 1.701046 1.581823 -1.019885 2.406324 0.997385 3.500646 9.992280 0.470598 1.362510 -0.690874 0.016877 0.016415 0.030793 0.038762 0.002987 0.005596 -0.004455 -0.007634 0.026752 -0.011577 -0.000024 0.011601 1.769767 1.611213 0.318457 0.271508 1.814663 0.445924 1.883425 -0.000000 13 H 7.688102 1.302489 14.786373 0.136965 1.025557 0.71729066E+01 0.67065915E+02 1.557995 1.476199 -0.763021 2.533575 0.999803 2.989989 7.615110 0.575008 1.139267 -0.745691 -0.018503 0.006699 0.035612 0.040687 -0.009291 -0.010114 -0.004256 -0.006604 0.033698 -0.019271 0.003828 0.015443 1.583455 1.519043 -0.153298 -0.336399 1.385782 0.135897 1.845539 0.000001 14 H 9.048398 -0.661461 14.366405 0.108982 1.279485 0.94434635E+01 0.95112510E+02 1.838657 1.717791 -1.003098 2.392859 0.998090 3.414436 9.192796 0.518990 1.171765 -0.736317 -0.004242 -0.020745 0.025652 0.033262 -0.004206 -0.010893 -0.004786 -0.011899 0.039785 -0.018355 0.000584 0.017772 1.890906 1.610736 -0.279030 0.119729 2.141027 -0.489354 1.920955 0.000000 15 H 0.195543 5.770428 6.606997 0.136057 1.067367 0.74827878E+01 0.70712106E+02 1.600181 1.507715 -0.798180 2.515595 0.999714 3.034913 7.772628 0.568944 1.139217 -0.745645 0.035618 -0.016714 -0.007177 0.039994 -0.011765 -0.003333 -0.009620 0.013626 -0.005380 -0.018664 0.003888 0.014776 1.628303 2.023196 -0.288040 -0.146827 1.428514 0.006903 1.433200 -0.000000 16 H 10.934594 5.211638 8.524350 0.138152 1.046212 0.73344331E+01 0.69327380E+02 1.614683 1.520290 -0.793487 2.522123 0.999750 3.046583 7.938584 0.548340 1.181729 -0.734974 0.011436 -0.025779 0.029780 0.041015 -0.010509 -0.000348 -0.010901 0.007412 0.004941 -0.016804 0.002623 0.014180 1.652646 1.433320 -0.153400 0.113274 1.662358 -0.426884 1.862260 -0.000000 17 H 2.816541 -0.633172 22.400793 0.140671 1.051142 0.75244265E+01 0.71846142E+02 1.648187 1.563509 -0.770406 2.535091 0.999778 3.066594 8.129389 0.526523 1.218312 -0.726686 -0.000300 0.020218 -0.036886 0.042065 -0.008079 -0.006195 -0.007351 -0.011195 0.029803 -0.017721 0.003615 0.014106 1.668143 1.363399 -0.103682 0.039679 1.641841 -0.339573 1.999191 0.000001 18 H 4.001942 -2.723018 22.763265 0.133207 0.987549 0.68866358E+01 0.65784514E+02 1.701046 1.581823 -1.019885 2.406324 0.997385 3.500646 9.992279 0.470598 1.362510 -0.690874 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1.600180 1.507714 -0.798180 2.515596 0.999714 3.034911 7.772621 0.568944 1.139217 -0.745645 -0.035618 -0.016714 -0.007177 0.039994 0.011765 0.003333 -0.009620 0.013626 -0.005380 -0.018664 0.003888 0.014776 1.628302 2.023194 0.288040 0.146826 1.428513 0.006903 1.433198 -0.000000 22 H 1.210906 10.970575 21.023398 0.138152 1.046213 0.73344395E+01 0.69327459E+02 1.614684 1.520291 -0.793487 2.522123 0.999750 3.046584 7.938589 0.548340 1.181729 -0.734974 -0.011436 -0.025779 0.029780 0.041015 0.010509 0.000348 -0.010901 0.007412 0.004940 -0.016804 0.002623 0.014180 1.652647 1.433321 0.153400 -0.113274 1.662358 -0.426884 1.862262 -0.000000 23 H 9.328959 10.615092 9.901745 0.140671 1.051142 0.75244299E+01 0.71846177E+02 1.648187 1.563508 -0.770406 2.535091 0.999778 3.066594 8.129387 0.526524 1.218311 -0.726686 0.000300 0.020218 -0.036886 0.042065 0.008079 0.006195 -0.007351 -0.011195 0.029803 -0.017721 0.003615 0.014106 1.668143 1.363399 0.103682 -0.039679 1.641840 -0.339573 1.999191 0.000001 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0.12931722E+05 8.517319 7.169343 0.474322 2.181814 0.997812 28.579525 75.383002 0.709872 0.358616 -1.138242 -0.091555 0.018044 0.002599 0.093352 -0.022084 -0.034460 -0.016652 -0.104569 0.180562 -0.095712 0.024780 0.070932 9.768160 7.303687 -0.791319 2.768880 9.331485 -4.282025 12.669308 -0.000002 144 O 4.844840 -4.346399 21.140889 -0.687254 36.993513 0.59878268E+03 0.14850761E+05 8.881573 7.616529 0.283373 2.098618 0.996732 30.367370 82.219275 0.679752 0.363309 -1.130751 -0.071210 0.067817 -0.043051 0.107347 0.055601 -0.033220 0.044824 -0.005875 -0.131143 -0.094236 0.015722 0.078514 9.825583 13.034917 2.438525 2.360276 7.797680 0.342107 8.644152 -0.000001 145 O 11.066980 12.170794 13.196994 -0.668700 43.462980 0.67270341E+03 0.17199623E+05 10.091064 8.221569 0.000279 2.018341 0.995472 30.230693 83.465680 0.635761 0.376805 -1.118999 0.013224 -0.068437 -0.055633 0.089183 -0.066152 0.027872 0.009290 0.060525 0.020187 -0.082151 0.007499 0.074652 11.932957 10.739960 4.101364 4.618564 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0.995559 27.703203 73.466620 0.688710 0.368829 -1.128793 0.048677 -0.033297 0.014328 0.060691 0.084757 -0.001005 0.003638 0.022968 0.143277 -0.109485 0.047641 0.061843 9.811791 7.369142 -1.538867 -2.094804 7.081721 1.115252 14.984510 -0.000001 152 O 1.362725 13.450286 12.437802 -0.762070 53.020338 0.80852618E+03 0.21599530E+05 11.403021 8.911468 -0.094896 1.948671 0.998515 32.505112 91.108246 0.622473 0.368329 -1.127750 0.079075 -0.042175 0.065957 0.111274 0.052098 0.058192 -0.008593 -0.011926 -0.217928 -0.105156 0.009286 0.095871 14.475284 13.160162 -7.276873 3.194727 19.842566 -4.481830 10.423122 -0.000001 153 O 1.272848 3.025262 20.928405 -0.636025 38.280462 0.57963698E+03 0.14259827E+05 9.150928 7.522311 0.362102 2.130962 0.997343 29.595697 79.809973 0.680096 0.366081 -1.128586 0.073488 0.018539 -0.042169 0.086732 -0.015287 0.091634 -0.001874 -0.079433 -0.082586 -0.118896 0.046125 0.072771 10.599292 6.844460 -1.632597 0.332177 11.171336 -4.757786 13.782080 0.000000 154 O 11.800568 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-1.123544 0.105360 -0.035004 -0.004552 0.111116 0.062762 -0.024232 0.032697 0.028348 -0.215269 -0.096190 -0.004044 0.100234 13.400284 12.321145 -6.248752 -1.268697 18.310883 3.220348 9.568825 -0.000001 160 O 8.077972 9.930702 23.365719 -0.675070 34.381838 0.55944794E+03 0.13636905E+05 8.407750 7.327933 0.382693 2.134176 0.997731 29.730145 79.712254 0.698096 0.359944 -1.133766 0.093116 -0.036807 0.029901 0.104496 0.065825 -0.002359 0.012942 0.077170 0.141123 -0.100862 0.045468 0.055394 9.020593 7.617934 -1.661379 0.241037 7.507686 -1.653106 11.936160 -0.000004 161 O 5.104754 9.415179 24.125661 -0.660582 41.832728 0.67265725E+03 0.17204838E+05 9.836648 8.236337 -0.041234 2.006308 0.995127 30.210450 83.531354 0.633204 0.378186 -1.117541 -0.049957 -0.033081 0.049743 0.077875 -0.066649 -0.001970 -0.032395 0.117203 -0.026347 -0.095101 0.000601 0.094500 11.219385 8.543334 2.706890 -1.326232 13.340941 -4.909579 11.773880 -0.000001 162 O 5.102325 15.105953 1.362396 -0.670468 37.362165 0.60070019E+03 0.14885880E+05 8.946812 7.627464 0.181381 2.075499 0.996450 29.679871 79.896605 0.680543 0.363190 -1.132694 -0.012683 -0.074145 -0.042440 0.086368 -0.044135 0.036723 0.025415 0.063357 -0.024234 -0.074764 0.009051 0.065712 10.221765 8.834703 3.545845 2.450435 12.196055 3.766036 9.634537 -0.000000 163 O 1.583773 4.841574 23.128237 -0.559938 35.637632 0.53934610E+03 0.13005054E+05 8.733756 7.283340 0.295243 2.151175 0.995559 27.703203 73.466621 0.688710 0.368829 -1.128793 0.048677 0.033297 -0.014328 0.060691 -0.084757 0.001005 0.003638 0.022968 0.143277 -0.109485 0.047641 0.061844 9.811792 7.369140 1.538866 2.094803 7.081720 1.115252 14.984515 -0.000001 164 O 1.362725 9.315851 0.061245 -0.762070 53.020300 0.80852549E+03 0.21599507E+05 11.403014 8.911464 -0.094896 1.948671 0.998515 32.505109 91.108232 0.622473 0.368329 -1.127750 0.079075 0.042175 -0.065957 0.111274 -0.052098 -0.058192 -0.008593 -0.011926 -0.217928 -0.105156 0.009286 0.095871 14.475272 13.160153 7.276864 -3.194727 19.842542 -4.481829 10.423122 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000008 The total net atomic charge of the unit cell is 0.000010 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= 502280 The rms potential error without charges in kcal/mol is= 7.93833 The rms potential error with partial charges in kcal/mol is= 2.09959 The RRMSE value at monopole order= 0.26449 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.09335 The RRMSE value at monopole order with cloud penetration is= 0.26370 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77812 The RRMSE value at dipole order= 0.09802 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.77834 The RRMSE value at dipole order with cloud penetration= 0.09805 ****************************************************** 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.