128 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.807400 0.000000 0.000000 }, { -0.092630 13.201975 0.000000 }, { 0.000000 0.000000 14.257100 }] Dy 8.091224 10.374904 11.149337 2.069395 Dy 10.659265 11.454958 1.970616 2.202518 Dy 7.980931 9.428058 4.020787 2.069395 Dy 5.412890 8.348005 9.099166 2.202518 Dy 2.623546 2.827071 3.107763 2.069395 Dy 0.055505 1.747017 12.286484 2.202518 Dy 2.733839 3.773917 10.236313 2.069395 Dy 5.301880 4.853970 5.157934 2.202519 H 6.060343 1.141971 12.356629 0.129700 H 5.729364 0.872651 9.232898 0.140557 H 6.684019 8.368732 0.652975 0.133425 H 10.104442 5.459017 5.228079 0.129700 H 10.435421 5.728337 2.104348 0.140557 H 9.388136 11.434231 7.781525 0.133425 H 4.654427 12.060004 1.900471 0.129700 H 4.985406 12.329324 5.024202 0.140557 H 4.030751 4.833243 13.604125 0.133425 H 0.610328 7.742958 9.029021 0.129700 H 0.279349 7.473638 12.152752 0.140557 H 1.326634 1.767744 6.475575 0.133425 C 5.798566 10.417678 6.467021 0.712702 C 8.050239 13.120123 13.294746 0.691777 C 6.736484 -0.033005 13.847921 -0.017136 C 6.267318 12.461344 0.741369 -0.040436 C 6.369506 11.605856 9.308461 0.583005 C 5.570225 11.847452 6.889031 -0.039123 C 7.274379 11.718073 1.588241 0.679150 C 5.784875 12.368930 8.169318 -0.036705 C 5.793353 0.686503 13.122235 -0.117607 C 6.280094 8.638052 12.402251 0.621116 C 5.602158 0.518838 8.381749 -0.105113 C 4.396372 6.326386 11.545400 0.683263 C 6.150812 7.655825 0.384942 -0.105984 C 4.931150 6.507253 12.936893 -0.037425 C 5.738544 7.573973 13.310429 -0.013055 C 10.273589 9.385284 13.595571 0.712702 C 8.021916 6.682840 6.166196 0.691777 C 9.428301 6.633992 6.719371 -0.017136 C 9.804837 7.341618 7.869919 -0.040436 C 9.702649 8.197106 2.179911 0.583005 C 10.501930 7.955510 14.017581 -0.039123 C 8.797776 8.084889 8.716791 0.679150 C 10.287280 7.434032 1.040768 -0.036705 C 10.371432 5.914485 5.993685 -0.117607 C 9.792061 11.164910 5.273701 0.621116 C 10.562627 6.082150 1.253199 -0.105113 C 0.961013 0.274601 4.416850 0.683263 C 9.921343 12.147137 7.513492 -0.105984 C 0.426235 0.093734 5.808343 -0.037425 C 10.333611 12.228989 6.181879 -0.013055 C 4.916204 2.784297 7.790079 0.712702 C 2.664531 0.081852 0.962354 0.691777 C 4.070916 0.033005 0.409179 -0.017136 C 4.447452 0.740631 13.515731 -0.040435 C 4.345264 1.596119 4.948639 0.583005 C 5.144545 1.354523 7.368069 -0.039123 C 3.440391 1.483902 12.668859 0.679150 C 4.929895 0.833045 6.087782 -0.036705 C 4.921417 12.515472 1.134865 -0.117606 C 4.434676 4.563923 1.854849 0.621116 C 5.112612 12.683137 5.875351 -0.105113 C 6.318398 6.875589 2.711700 0.683263 C 4.563958 5.546150 13.872158 -0.105985 C 5.783620 6.694722 1.320207 -0.037426 C 4.976226 5.628002 0.946671 -0.013055 C 0.441181 3.816691 0.661529 0.712702 C 2.692854 6.519135 8.090904 0.691777 C 1.286469 6.567983 7.537729 -0.017136 C 0.909933 5.860357 6.387181 -0.040435 C 1.012121 5.004869 12.077189 0.583005 C 0.212840 5.246465 0.239519 -0.039123 C 1.916994 5.117086 5.540309 0.679150 C 0.427490 5.767943 13.216332 -0.036705 C 0.343338 7.287490 8.263415 -0.117606 C 0.922709 2.037065 8.983399 0.621116 C 0.152143 7.119825 13.003901 -0.105113 C 9.753757 12.927374 9.840250 0.683263 C 0.793427 1.054838 6.743608 -0.105985 C 10.288535 13.108241 8.448757 -0.037426 C 0.381159 0.972986 8.075221 -0.013055 O 8.421748 12.079807 12.707353 -0.689584 O 8.489615 11.957029 1.334465 -0.683198 O 6.778927 10.399196 9.125970 -0.784295 O 5.270260 9.468456 7.081502 -0.680348 O 6.868036 10.945757 2.507824 -0.636300 O 8.862880 0.962424 13.418783 -0.729763 O 6.547245 12.151098 10.413386 -0.557239 O 6.495859 9.770782 12.857053 -0.571362 O 4.199150 7.325776 10.828267 -0.694627 O 6.443632 10.283018 5.406292 -0.645343 O 4.195129 5.126327 11.234595 -0.651609 O 6.640826 8.363451 11.190398 -0.810355 O 7.650407 7.723155 5.578803 -0.689584 O 7.582540 7.845934 8.463015 -0.683198 O 9.293228 9.403767 1.997420 -0.784295 O -0.005505 10.334506 14.210052 -0.680348 O 9.204119 8.857205 9.636374 -0.636300 O 7.301905 5.638564 6.290233 -0.729764 O 9.524910 7.651865 3.284836 -0.557239 O 9.576296 10.032181 5.728503 -0.571362 O 1.065605 12.477187 3.699717 -0.694627 O 9.628523 9.519944 12.534842 -0.645343 O 1.162256 1.474661 4.106045 -0.651609 O 9.431329 11.439511 4.061848 -0.810355 O 2.293022 1.122168 1.549747 -0.689584 O 2.225155 1.244946 12.922635 -0.683198 O 3.935843 2.802779 5.131130 -0.784295 O 5.444510 3.733519 7.175598 -0.680348 O 3.846734 2.256218 11.749276 -0.636300 O 1.851890 12.239551 0.838317 -0.729763 O 4.167525 1.050877 3.843714 -0.557239 O 4.218911 3.431193 1.400047 -0.571362 O 6.515620 5.876199 3.428833 -0.694627 O 4.271138 2.918957 8.850808 -0.645343 O 6.519641 8.075648 3.022505 -0.651609 O 4.073944 4.838524 3.066702 -0.810355 O 3.064363 5.478820 8.678297 -0.689584 O 3.132230 5.356041 5.794085 -0.683198 O 1.421542 3.798208 12.259680 -0.784295 O 10.720275 2.867469 0.047048 -0.680348 O 1.510651 4.344770 4.620726 -0.636300 O 3.412865 7.563411 7.966867 -0.729763 O 1.189860 5.550110 10.972264 -0.557239 O 1.138474 3.169794 8.528597 -0.571362 O 9.649165 0.724788 10.557383 -0.694627 O 1.086247 3.682031 1.722258 -0.645343 O 9.552514 11.727314 10.151055 -0.651609 O 1.283441 1.762464 10.195252 -0.810355 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 Dy 8.091224 10.374904 11.149337 2.069395 145.827119 0.32702574E+04 0.11209884E+06 17.881853 15.140194 2.379021 2.503129 0.999708 71.730930 164.251412 0.679790 0.262853 -1.356115 0.070788 0.005837 0.008689 0.071558 -0.020722 -0.009359 -0.037207 0.039437 -0.021270 -0.055172 0.020885 0.034287 20.617349 17.353453 1.649120 1.447444 21.067854 -3.901127 23.430739 0.000003 2 Dy 10.659265 11.454958 1.970616 2.202518 77.083278 0.15131894E+04 0.42956794E+05 11.553078 10.098095 3.506794 2.899120 0.996743 65.791157 138.957443 0.853789 0.252707 -1.363888 -0.004164 0.011477 -0.014299 0.018802 -0.163162 0.056907 -0.100515 -0.181584 -0.086399 -0.172355 -0.076761 0.249116 12.920509 13.603426 4.247867 0.506374 11.885714 2.592996 13.272387 -0.000001 3 Dy 7.980931 9.428058 4.020787 2.069395 145.827167 0.32702584E+04 0.11209889E+06 17.881857 15.140196 2.379021 2.503129 0.999708 71.730933 164.251430 0.679790 0.262853 -1.356115 -0.070788 -0.005837 0.008689 0.071558 -0.020722 0.009359 0.037207 0.039437 -0.021270 -0.055172 0.020885 0.034287 20.617355 17.353458 1.649120 -1.447447 21.067861 3.901127 23.430745 0.000003 4 Dy 5.412890 8.348005 9.099166 2.202518 77.083268 0.15131892E+04 0.42956786E+05 11.553077 10.098094 3.506794 2.899121 0.996743 65.791156 138.957437 0.853789 0.252707 -1.363888 0.004164 -0.011477 -0.014299 0.018802 -0.163162 -0.056907 0.100515 -0.181584 -0.086399 -0.172355 -0.076761 0.249116 12.920507 13.603422 4.247865 -0.506375 11.885713 -2.592998 13.272387 -0.000001 5 Dy 2.623546 2.827071 3.107763 2.069395 145.827127 0.32702576E+04 0.11209885E+06 17.881853 15.140194 2.379021 2.503129 0.999708 71.730930 164.251415 0.679790 0.262853 -1.356115 -0.070788 -0.005837 -0.008689 0.071558 -0.020722 -0.009359 -0.037207 0.039437 -0.021271 -0.055172 0.020885 0.034287 20.617349 17.353454 1.649120 1.447444 21.067855 -3.901126 23.430740 0.000003 6 Dy 0.055505 1.747017 12.286484 2.202518 77.083271 0.15131893E+04 0.42956787E+05 11.553077 10.098095 3.506794 2.899121 0.996743 65.791156 138.957437 0.853789 0.252707 -1.363888 0.004164 -0.011477 0.014299 0.018802 -0.163162 0.056907 -0.100515 -0.181584 -0.086399 -0.172355 -0.076761 0.249116 12.920508 13.603425 4.247867 0.506375 11.885713 2.592996 13.272386 -0.000001 7 Dy 2.733839 3.773917 10.236313 2.069395 145.827128 0.32702573E+04 0.11209884E+06 17.881853 15.140193 2.379021 2.503129 0.999708 71.730929 164.251410 0.679790 0.262853 -1.356115 0.070788 0.005837 -0.008689 0.071558 -0.020722 0.009359 0.037207 0.039437 -0.021270 -0.055172 0.020885 0.034287 20.617350 17.353454 1.649120 -1.447446 21.067856 3.901126 23.430740 0.000003 8 Dy 5.301880 4.853970 5.157934 2.202519 77.083277 0.15131894E+04 0.42956791E+05 11.553078 10.098095 3.506794 2.899120 0.996743 65.791155 138.957438 0.853789 0.252707 -1.363888 -0.004164 0.011477 0.014299 0.018802 -0.163162 -0.056907 0.100515 -0.181584 -0.086399 -0.172355 -0.076761 0.249116 12.920509 13.603424 4.247866 -0.506376 11.885714 -2.592998 13.272389 -0.000001 9 H 6.060343 1.141971 12.356629 0.129700 1.068095 0.79722844E+01 0.78293751E+02 1.741690 1.666155 -1.041514 2.401603 0.997375 3.407734 9.580038 0.477620 1.305808 -0.704498 0.013591 0.020150 -0.033872 0.041690 0.003539 -0.009421 -0.009342 0.008145 0.013336 -0.011994 -0.004590 0.016583 1.759573 1.641220 -0.009249 -0.175128 1.593313 -0.309148 2.044187 0.000000 10 H 5.729364 0.872651 9.232898 0.140557 0.942142 0.68317170E+01 0.64555192E+02 1.595919 1.535997 -1.079287 2.390028 0.997625 3.298234 9.096568 0.500521 1.295038 -0.705925 0.005116 0.017000 0.040291 0.044029 0.006942 0.003058 0.008787 -0.009841 0.020599 -0.012066 -0.003194 0.015260 1.606147 1.319185 -0.086587 0.113654 1.525305 0.181727 1.973951 0.000000 11 H 6.684019 8.368732 0.652975 0.133425 0.895988 0.64455264E+01 0.61057351E+02 1.638550 1.564719 -1.283099 2.289138 0.994552 3.631039 10.600476 0.453922 1.424445 -0.677676 0.020382 0.035926 0.011668 0.042921 0.010392 0.002076 0.001019 0.000843 -0.026129 -0.009077 -0.005884 0.014961 1.666471 1.608572 0.391283 0.171142 1.818279 0.119822 1.572561 0.000000 12 H 10.104442 5.459017 5.228079 0.129700 1.068094 0.79722796E+01 0.78293688E+02 1.741689 1.666154 -1.041514 2.401603 0.997375 3.407733 9.580033 0.477620 1.305808 -0.704498 -0.013591 -0.020150 -0.033872 0.041690 0.003539 0.009421 0.009342 0.008145 0.013336 -0.011994 -0.004590 0.016583 1.759572 1.641219 -0.009249 0.175128 1.593312 0.309147 2.044187 0.000000 13 H 10.435421 5.728337 2.104348 0.140557 0.942143 0.68317216E+01 0.64555244E+02 1.595919 1.535998 -1.079287 2.390028 0.997625 3.298235 9.096570 0.500521 1.295037 -0.705926 -0.005116 -0.017000 0.040291 0.044029 0.006942 -0.003058 -0.008787 -0.009841 0.020599 -0.012066 -0.003194 0.015260 1.606147 1.319185 -0.086587 -0.113654 1.525305 -0.181727 1.973951 0.000000 14 H 9.388136 11.434231 7.781525 0.133425 0.895988 0.64455238E+01 0.61057318E+02 1.638549 1.564719 -1.283098 2.289139 0.994552 3.631039 10.600474 0.453922 1.424445 -0.677676 -0.020382 -0.035926 0.011668 0.042921 0.010392 -0.002076 -0.001019 0.000843 -0.026129 -0.009077 -0.005884 0.014961 1.666470 1.608572 0.391283 -0.171142 1.818278 -0.119822 1.572561 0.000000 15 H 4.654427 12.060004 1.900471 0.129700 1.068095 0.79722846E+01 0.78293751E+02 1.741690 1.666155 -1.041514 2.401603 0.997375 3.407734 9.580037 0.477620 1.305808 -0.704498 -0.013591 -0.020150 0.033872 0.041690 0.003539 -0.009421 -0.009342 0.008145 0.013336 -0.011994 -0.004590 0.016583 1.759573 1.641220 -0.009249 -0.175128 1.593312 -0.309148 2.044187 0.000000 16 H 4.985406 12.329324 5.024202 0.140557 0.942142 0.68317182E+01 0.64555206E+02 1.595919 1.535998 -1.079287 2.390028 0.997625 3.298234 9.096568 0.500521 1.295038 -0.705925 -0.005116 -0.017000 -0.040291 0.044029 0.006942 0.003058 0.008787 -0.009841 0.020599 -0.012066 -0.003194 0.015260 1.606147 1.319185 -0.086587 0.113654 1.525305 0.181727 1.973951 0.000000 17 H 4.030751 4.833243 13.604125 0.133425 0.895988 0.64455280E+01 0.61057367E+02 1.638549 1.564719 -1.283098 2.289139 0.994552 3.631039 10.600474 0.453922 1.424444 -0.677676 -0.020382 -0.035926 -0.011668 0.042921 0.010392 0.002076 0.001019 0.000843 -0.026129 -0.009077 -0.005884 0.014961 1.666471 1.608572 0.391283 0.171142 1.818279 0.119822 1.572561 0.000000 18 H 0.610328 7.742958 9.029021 0.129700 1.068094 0.79722807E+01 0.78293704E+02 1.741690 1.666155 -1.041514 2.401603 0.997375 3.407733 9.580034 0.477620 1.305808 -0.704498 0.013591 0.020150 0.033872 0.041690 0.003539 0.009421 0.009342 0.008145 0.013336 -0.011994 -0.004590 0.016583 1.759573 1.641219 -0.009249 0.175128 1.593312 0.309148 2.044187 0.000000 19 H 0.279349 7.473638 12.152752 0.140557 0.942143 0.68317221E+01 0.64555247E+02 1.595919 1.535998 -1.079288 2.390028 0.997625 3.298235 9.096569 0.500521 1.295037 -0.705926 0.005116 0.017000 -0.040291 0.044029 0.006942 -0.003058 -0.008787 -0.009841 0.020599 -0.012066 -0.003194 0.015260 1.606147 1.319185 -0.086587 -0.113654 1.525305 -0.181727 1.973951 0.000000 20 H 1.326634 1.767744 6.475575 0.133425 0.895988 0.64455230E+01 0.61057310E+02 1.638549 1.564719 -1.283099 2.289138 0.994552 3.631039 10.600475 0.453922 1.424445 -0.677676 0.020382 0.035926 -0.011668 0.042921 0.010392 -0.002076 -0.001019 0.000843 -0.026129 -0.009077 -0.005884 0.014961 1.666470 1.608572 0.391283 -0.171142 1.818278 -0.119822 1.572561 0.000000 21 C 5.798566 10.417678 6.467021 0.712702 21.642268 0.21970594E+03 0.44289821E+04 7.309901 5.383536 -0.369329 1.967393 0.998057 21.044252 59.187501 0.614213 0.494680 -1.002341 -0.000858 -0.079399 -0.043532 0.090554 -0.007904 0.109132 -0.001103 0.126921 -0.025775 -0.086531 -0.058913 0.145444 8.494969 5.924870 -0.304563 -2.692485 11.154572 -0.074773 8.405467 0.000002 22 C 8.050239 13.120123 13.294746 0.691777 22.945867 0.24180865E+03 0.50349222E+04 7.781342 5.751348 -0.623366 1.861859 0.997920 22.771019 66.901401 0.573438 0.512978 -0.984965 0.060347 0.007622 -0.015702 0.062820 -0.037418 0.067232 -0.056929 -0.043654 0.231552 -0.091176 -0.043129 0.134305 9.123203 11.469445 1.040654 -2.306898 9.332605 1.645088 6.567561 0.000002 23 C 6.736484 -0.033005 13.847921 -0.017136 39.088627 0.45548689E+03 0.10785414E+05 10.086736 7.168268 -0.125454 1.972292 0.998500 27.423610 77.969365 0.611450 0.423042 -1.064781 -0.039315 0.002149 0.011697 0.041074 0.023622 0.017017 0.030054 -0.063849 -0.032794 -0.037755 -0.023437 0.061192 12.358218 17.706491 -3.086238 -1.829678 8.299486 -3.058809 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-0.000004 111 O 4.167525 1.050877 3.843714 -0.557239 33.447000 0.53008176E+03 0.12696791E+05 8.231289 7.158106 0.416164 2.190588 0.996039 27.439733 71.975797 0.705457 0.362480 -1.136349 0.030905 -0.062135 0.013436 0.070685 0.059315 -0.027050 0.047780 0.098383 0.049941 -0.109215 0.039957 0.069258 8.813176 6.203933 -0.509742 1.685132 6.969280 1.674499 13.266314 -0.000001 112 O 4.218911 3.431193 1.400047 -0.571362 33.327279 0.53271368E+03 0.12787975E+05 8.214569 7.181412 0.365039 2.167608 0.996502 27.720527 73.022256 0.702815 0.363042 -1.134814 0.045905 0.003735 -0.064150 0.078971 -0.032192 0.059217 0.037248 0.022724 -0.183558 -0.106101 0.032457 0.073644 8.800365 5.978810 2.144248 -0.268779 13.200069 1.236985 7.222217 -0.000001 113 O 6.515620 5.876199 3.428833 -0.694627 36.886430 0.60233712E+03 0.14935548E+05 8.783077 7.629231 0.303352 2.106864 0.997841 29.942463 80.609470 0.681666 0.362371 -1.133413 0.091988 0.057605 -0.068607 0.128402 -0.030194 -0.003801 -0.017467 0.102310 -0.173595 -0.066673 -0.021667 0.088340 9.409093 7.002979 1.128009 0.683134 10.249134 -4.054124 10.975165 -0.000003 114 O 4.271138 2.918957 8.850808 -0.645343 43.187392 0.59210105E+03 0.14568473E+05 9.765666 7.539449 0.290348 2.135903 0.995948 28.410635 75.333889 0.691470 0.360010 -1.139201 0.086251 0.009540 -0.046314 0.098363 -0.007431 0.037667 -0.016556 0.123502 0.071574 -0.076427 -0.001880 0.078307 11.316804 10.359858 -2.588599 -6.240459 8.517521 2.864712 15.073035 -0.000000 115 O 6.519641 8.075648 3.022505 -0.651609 40.006458 0.59140682E+03 0.14594331E+05 9.341958 7.589476 0.013417 2.037388 0.995986 28.972262 77.754877 0.679579 0.365232 -1.131436 -0.067558 -0.043153 -0.018606 0.082295 -0.023355 -0.044911 0.008997 0.022961 -0.171274 -0.074676 0.005130 0.069546 10.524711 7.681876 3.758410 2.286990 14.543311 3.747108 9.348946 -0.000002 116 O 4.073944 4.838524 3.066702 -0.810355 48.531595 0.82918958E+03 0.22261343E+05 10.570244 8.948087 0.003185 1.965122 0.999197 33.293618 93.133272 0.630044 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0.90577511E+03 0.24860542E+05 11.179772 9.439406 -0.112278 1.941043 0.998568 33.042994 93.459403 0.604945 0.368893 -1.128855 0.063987 0.076676 0.098875 0.140534 -0.036854 0.071845 -0.016495 -0.010745 -0.137065 -0.092949 0.002807 0.090142 12.543389 9.071001 -3.039312 -1.409551 18.530989 0.745633 10.028176 -0.000000 120 O 10.720275 2.867469 0.047048 -0.680348 43.537503 0.64741562E+03 0.16333086E+05 9.875431 7.943587 0.192668 2.073207 0.997014 29.999125 81.259353 0.664262 0.365495 -1.131849 -0.006923 0.014741 0.139861 0.140806 0.047445 -0.070725 0.035748 0.128061 -0.076685 -0.111514 -0.005842 0.117356 11.234553 8.585581 3.832771 2.378680 14.584520 5.021431 10.533558 -0.000002 121 O 1.510651 4.344770 4.620726 -0.636300 39.615408 0.60153410E+03 0.14828022E+05 9.136120 7.559926 0.432828 2.174855 0.997164 28.540206 75.230173 0.697392 0.356292 -1.144561 -0.027880 0.037211 0.042988 0.063324 0.029618 0.041779 -0.031163 -0.096118 0.060047 -0.088778 0.027278 0.061500 10.102156 7.148392 -0.475828 0.112895 10.752420 5.022657 12.405655 -0.000001 122 O 3.412865 7.563411 7.966867 -0.729763 48.941579 0.71174696E+03 0.18382130E+05 10.650026 8.267065 0.131595 2.031164 0.997759 31.504170 86.277417 0.658609 0.360088 -1.136338 -0.094522 -0.024373 -0.067051 0.118424 0.039546 -0.067179 -0.016752 -0.076320 0.124561 -0.099574 0.008916 0.090658 12.459565 15.304672 8.001782 0.331055 14.794018 -0.723165 7.280005 -0.000003 123 O 1.189860 5.550110 10.972264 -0.557239 33.446997 0.53008165E+03 0.12696788E+05 8.231289 7.158105 0.416164 2.190588 0.996039 27.439735 71.975806 0.705457 0.362480 -1.136349 -0.030905 0.062135 0.013436 0.070685 0.059315 0.027050 -0.047780 0.098383 0.049940 -0.109215 0.039957 0.069258 8.813176 6.203934 -0.509742 -1.685134 6.969277 -1.674495 13.266317 -0.000001 124 O 1.138474 3.169794 8.528597 -0.571362 33.327278 0.53271351E+03 0.12787970E+05 8.214568 7.181411 0.365038 2.167608 0.996502 27.720532 73.022275 0.702815 0.363042 -1.134814 -0.045905 -0.003735 -0.064150 0.078971 -0.032192 -0.059217 -0.037248 0.022724 -0.183558 -0.106101 0.032457 0.073644 8.800365 5.978809 2.144249 0.268779 13.200068 -1.236986 7.222219 -0.000001 125 O 9.649165 0.724788 10.557383 -0.694627 36.886411 0.60233655E+03 0.14935531E+05 8.783074 7.629227 0.303353 2.106864 0.997841 29.942460 80.609458 0.681666 0.362371 -1.133413 -0.091988 -0.057605 -0.068607 0.128402 -0.030194 0.003801 0.017467 0.102310 -0.173595 -0.066673 -0.021667 0.088340 9.409089 7.002975 1.128007 -0.683135 10.249128 4.054123 10.975165 -0.000003 126 O 1.086247 3.682031 1.722258 -0.645343 43.187391 0.59210105E+03 0.14568473E+05 9.765666 7.539449 0.290348 2.135903 0.995948 28.410635 75.333889 0.691470 0.360010 -1.139201 -0.086251 -0.009540 -0.046314 0.098363 -0.007431 -0.037667 0.016556 0.123502 0.071574 -0.076427 -0.001880 0.078307 11.316804 10.359858 -2.588599 6.240459 8.517521 -2.864712 15.073033 -0.000000 127 O 9.552514 11.727314 10.151055 -0.651609 40.006467 0.59140722E+03 0.14594343E+05 9.341959 7.589478 0.013417 2.037388 0.995986 28.972261 77.754872 0.679579 0.365232 -1.131436 0.067558 0.043153 -0.018606 0.082295 -0.023355 0.044911 -0.008997 0.022961 -0.171274 -0.074676 0.005130 0.069546 10.524712 7.681877 3.758409 -2.286988 14.543314 -3.747107 9.348945 -0.000002 128 O 1.283441 1.762464 10.195252 -0.810355 48.531597 0.82918958E+03 0.22261343E+05 10.570245 8.948087 0.003185 1.965122 0.999197 33.293617 93.133270 0.630044 0.362108 -1.134109 0.041633 -0.088869 -0.091784 0.134370 -0.070312 0.032660 -0.011627 0.069583 0.041350 -0.085925 -0.001323 0.087249 11.688779 8.769915 1.826596 2.862230 8.298253 0.529274 17.998168 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000031 The total net atomic charge of the unit cell is 0.000004 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= 48052 The rms potential error without charges in kcal/mol is= 7.82407 The rms potential error with partial charges in kcal/mol is= 1.96110 The RRMSE value at monopole order= 0.25065 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.95880 The RRMSE value at monopole order with cloud penetration is= 0.25036 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.77226 The RRMSE value at dipole order= 0.09870 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.78063 The RRMSE value at dipole order with cloud penetration= 0.09977 ****************************************************** 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.