76 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.224500 0.000000 0.000000 }, { 0.000000 10.224500 0.000000 }, { 0.000000 0.000000 14.369000 }] Lu 8.709331 1.515169 12.572875 1.768587 Lu 1.515169 8.709331 5.388375 1.768587 Lu 8.709331 8.709331 8.980625 1.768587 Lu 1.515169 1.515169 1.796125 1.768587 H 9.416765 5.710383 12.515399 0.129775 H 0.807736 4.514117 5.330899 0.129775 H 4.514117 9.416765 8.923149 0.129775 H 5.710383 0.807736 1.738649 0.129774 H 0.807736 5.710383 1.853601 0.129775 H 9.416765 4.514117 9.038101 0.129775 H 5.710383 9.416765 5.445851 0.129774 H 4.514117 0.807736 12.630351 0.129775 H 0.000000 9.202050 0.000000 0.114151 H 0.000000 1.022450 7.184500 0.114151 H 1.022450 0.000000 10.776750 0.114151 H 9.202050 0.000000 3.592250 0.114151 C 9.748038 6.176620 13.249655 -0.112368 C 9.773600 7.573287 13.246781 -0.030674 C 9.318609 8.374888 12.051280 0.652847 C 0.476462 4.047880 6.065155 -0.112367 C 0.450900 2.651213 6.062281 -0.030674 C 0.905891 1.849612 4.866780 0.652847 C 4.047880 9.748038 9.657405 -0.112367 C 2.651213 9.773600 9.654531 -0.030675 C 1.849612 9.318609 8.459030 0.652847 C 6.176620 0.476462 2.472905 -0.112367 C 7.573287 0.450900 2.470031 -0.030674 C 8.374888 0.905891 1.274530 0.652847 C 0.476462 6.176620 1.119345 -0.112367 C 0.450900 7.573287 1.122219 -0.030675 C 0.905891 8.374888 2.317720 0.652847 C 9.748038 4.047880 8.303845 -0.112367 C 9.773600 2.651213 8.306719 -0.030674 C 9.318609 1.849612 9.502220 0.652847 C 6.176620 9.748038 4.711595 -0.112367 C 7.573287 9.773600 4.714469 -0.030674 C 8.374888 9.318609 5.909970 0.652847 C 4.047880 0.476462 11.896095 -0.112368 C 2.651213 0.450900 11.898969 -0.030674 C 1.849612 0.905891 13.094470 0.652847 C 0.000000 3.958926 0.000000 0.664509 C 0.000000 5.488512 0.000000 -0.035967 C 0.000000 8.272643 0.000000 -0.123286 C 0.000000 6.265574 7.184500 0.664508 C 0.000000 4.735988 7.184500 -0.035967 C 0.000000 1.951857 7.184500 -0.123286 C 6.265574 0.000000 10.776750 0.664509 C 4.735988 0.000000 10.776750 -0.035967 C 1.951857 0.000000 10.776750 -0.123285 C 3.958926 0.000000 3.592250 0.664509 C 5.488512 0.000000 3.592250 -0.035966 C 8.272643 0.000000 3.592250 -0.123285 O 9.476067 3.409871 13.534161 -0.608227 O 9.059929 9.568087 12.216524 -0.614041 O 9.243970 7.771642 10.950615 -0.611310 O 0.748433 6.814629 6.349661 -0.608226 O 1.164571 0.656413 5.032024 -0.614041 O 0.980530 2.452858 3.766115 -0.611309 O 6.814629 9.476067 9.941911 -0.608227 O 0.656413 9.059929 8.624274 -0.614041 O 2.452858 9.243970 7.358365 -0.611310 O 3.409871 0.748433 2.757411 -0.608227 O 9.568087 1.164571 1.439774 -0.614041 O 7.771642 0.980530 0.173865 -0.611309 O 0.748433 3.409871 0.834839 -0.608226 O 1.164571 9.568087 2.152476 -0.614042 O 0.980530 7.771642 3.418385 -0.611309 O 9.476067 6.814629 8.019339 -0.608227 O 9.059929 0.656413 9.336976 -0.614042 O 9.243970 2.452858 10.602885 -0.611309 O 3.409871 9.476067 4.427089 -0.608227 O 9.568087 9.059929 5.744726 -0.614042 O 7.771642 9.243970 7.010635 -0.611309 O 6.814629 0.748433 11.611589 -0.608227 O 0.656413 1.164571 12.929226 -0.614041 O 2.452858 0.980530 14.195135 -0.611309 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 Lu 8.709331 1.515169 12.572875 1.768587 232.552180 0.50269685E+04 0.19878906E+06 27.902960 21.752578 0.066432 1.733831 0.999844 83.346196 230.133633 0.438807 0.352977 -1.215911 -0.058392 0.058394 0.000005 0.082581 -0.180511 -0.044228 -0.044229 -0.000001 -0.591810 -0.224669 -0.054477 0.279146 33.972358 30.833770 4.734580 3.622137 30.833785 3.622146 40.249517 -0.000010 2 Lu 1.515169 8.709331 5.388375 1.768587 232.551891 0.50269614E+04 0.19878870E+06 27.902934 21.752560 0.066432 1.733832 0.999844 83.346157 230.133453 0.438807 0.352977 -1.215911 0.058395 -0.058394 0.000001 0.082583 -0.180511 0.044228 0.044228 -0.000000 -0.591811 -0.224668 -0.054478 0.279147 33.972325 30.833725 4.734568 -3.622124 30.833740 -3.622131 40.249509 -0.000009 3 Lu 8.709331 8.709331 8.980625 1.768587 232.552007 0.50269653E+04 0.19878889E+06 27.902942 21.752568 0.066433 1.733832 0.999844 83.346190 230.133563 0.438807 0.352977 -1.215911 -0.058394 -0.058393 0.000000 0.082581 0.180511 0.044228 -0.044228 0.000001 -0.591811 -0.224668 -0.054478 0.279146 33.972332 30.833742 -4.734569 -3.622131 30.833742 3.622132 40.249512 -0.000009 4 Lu 1.515169 1.515169 1.796125 1.768587 232.552028 0.50269652E+04 0.19878889E+06 27.902947 21.752570 0.066432 1.733832 0.999844 83.346177 230.133547 0.438807 0.352977 -1.215911 0.058394 0.058394 -0.000002 0.082582 0.180511 -0.044227 0.044227 -0.000001 -0.591810 -0.224667 -0.054479 0.279146 33.972340 30.833753 -4.734573 3.622134 30.833753 -3.622133 40.249515 -0.000008 5 H 9.416765 5.710383 12.515399 0.129775 1.130729 0.83175867E+01 0.81918839E+02 1.744016 1.649393 -1.182156 2.327668 0.996293 3.435367 9.430083 0.507035 1.226541 -0.721175 -0.013642 -0.019305 -0.032499 0.040187 -0.000443 0.007328 0.010727 0.003419 0.016904 -0.013060 -0.001702 0.014762 1.774914 1.410525 0.130316 0.242765 1.920920 0.284799 1.993297 0.000004 6 H 0.807736 4.514117 5.330899 0.129775 1.130730 0.83175935E+01 0.81918907E+02 1.744015 1.649392 -1.182154 2.327669 0.996293 3.435367 9.430077 0.507035 1.226539 -0.721175 0.013642 0.019304 -0.032499 0.040186 -0.000443 -0.007328 -0.010726 0.003419 0.016903 -0.013060 -0.001702 0.014762 1.774913 1.410525 0.130316 -0.242766 1.920919 -0.284799 1.993296 0.000003 7 H 4.514117 9.416765 8.923149 0.129775 1.130729 0.83175750E+01 0.81918663E+02 1.744012 1.649389 -1.182153 2.327669 0.996293 3.435363 9.430056 0.507036 1.226537 -0.721176 0.019305 -0.013642 -0.032499 0.040187 0.000443 -0.010727 0.007328 -0.003419 0.016904 -0.013060 -0.001702 0.014762 1.774910 1.920915 -0.130316 -0.284798 1.410522 0.242765 1.993292 0.000004 8 H 5.710383 0.807736 1.738649 0.129774 1.130733 0.83176148E+01 0.81919163E+02 1.744017 1.649394 -1.182159 2.327666 0.996293 3.435371 9.430088 0.507035 1.226538 -0.721176 -0.019304 0.013642 -0.032499 0.040186 0.000443 0.010726 -0.007328 -0.003419 0.016904 -0.013060 -0.001702 0.014762 1.774915 1.920921 -0.130316 0.284799 1.410526 -0.242766 1.993298 0.000004 9 H 0.807736 5.710383 1.853601 0.129775 1.130730 0.83175938E+01 0.81918902E+02 1.744015 1.649391 -1.182155 2.327668 0.996293 3.435367 9.430073 0.507036 1.226538 -0.721176 0.013642 -0.019305 0.032499 0.040187 0.000443 0.007328 -0.010726 0.003419 0.016903 -0.013060 -0.001702 0.014762 1.774912 1.410524 -0.130316 0.242766 1.920918 -0.284799 1.993295 0.000003 10 H 9.416765 4.514117 9.038101 0.129775 1.130728 0.83175685E+01 0.81918578E+02 1.744011 1.649388 -1.182152 2.327669 0.996293 3.435362 9.430050 0.507037 1.226537 -0.721176 -0.013642 0.019304 0.032499 0.040186 0.000443 -0.007328 0.010726 0.003419 0.016903 -0.013060 -0.001701 0.014761 1.774908 1.410521 -0.130315 -0.242764 1.920913 0.284798 1.993291 0.000003 11 H 5.710383 9.416765 5.445851 0.129774 1.130730 0.83175913E+01 0.81918846E+02 1.744012 1.649389 -1.182156 2.327667 0.996293 3.435366 9.430059 0.507037 1.226535 -0.721176 -0.019304 -0.013642 0.032499 0.040186 -0.000443 -0.010726 -0.007328 -0.003419 0.016904 -0.013060 -0.001702 0.014762 1.774910 1.920915 0.130316 -0.284799 1.410522 -0.242765 1.993293 0.000003 12 H 4.514117 0.807736 12.630351 0.129775 1.130732 0.83176070E+01 0.81919073E+02 1.744017 1.649393 -1.182157 2.327667 0.996293 3.435370 9.430087 0.507035 1.226539 -0.721175 0.019304 0.013642 0.032499 0.040186 -0.000443 0.010726 0.007328 -0.003419 0.016903 -0.013060 -0.001702 0.014762 1.774914 1.920920 0.130316 0.284799 1.410526 0.242766 1.993297 0.000003 13 H 0.000000 9.202050 0.000000 0.114151 0.951511 0.69528889E+01 0.67622751E+02 1.740030 1.649077 -1.567720 2.133674 0.992099 4.079177 12.362694 0.429369 1.466722 -0.667767 0.000000 0.034799 -0.000000 0.034799 -0.000000 -0.003958 0.000000 -0.009756 -0.005910 -0.007005 0.001142 0.005863 1.796873 1.387963 0.000000 0.027378 2.374403 -0.000000 1.628254 0.000004 14 H 0.000000 1.022450 7.184500 0.114151 0.951510 0.69528771E+01 0.67622611E+02 1.740029 1.649076 -1.567721 2.133674 0.992099 4.079174 12.362684 0.429369 1.466722 -0.667767 -0.000000 -0.034799 -0.000000 0.034799 0.000000 0.003958 0.000000 -0.009757 -0.005910 -0.007005 0.001142 0.005863 1.796872 1.387962 0.000000 -0.027378 2.374401 -0.000000 1.628253 0.000004 15 H 1.022450 0.000000 10.776750 0.114151 0.951511 0.69528889E+01 0.67622751E+02 1.740030 1.649077 -1.567721 2.133674 0.992099 4.079177 12.362694 0.429369 1.466722 -0.667767 -0.034799 0.000000 -0.000000 0.034799 0.000000 -0.000000 -0.003958 0.009756 -0.005910 -0.007005 0.001142 0.005863 1.796873 2.374403 0.000000 -0.000000 1.387963 0.027378 1.628254 0.000004 16 H 9.202050 0.000000 3.592250 0.114151 0.951511 0.69528909E+01 0.67622773E+02 1.740030 1.649077 -1.567720 2.133674 0.992099 4.079177 12.362693 0.429369 1.466721 -0.667767 0.034799 0.000000 0.000000 0.034799 -0.000000 0.000000 0.003958 0.009756 -0.005910 -0.007005 0.001142 0.005863 1.796873 2.374403 -0.000000 0.000000 1.387963 -0.027378 1.628254 0.000003 17 C 9.748038 6.176620 13.249655 -0.112368 36.483004 0.44198109E+03 0.10466510E+05 9.676291 7.109518 -0.137843 1.923996 0.999402 29.820710 86.922605 0.603115 0.428852 -1.053111 0.010577 0.011381 0.014045 0.020944 0.001552 -0.021788 0.028654 0.078476 0.011194 -0.056413 0.006724 0.049688 11.665787 5.459588 -0.740864 2.051464 18.777898 -2.809586 10.759876 -0.000037 18 C 9.773600 7.573287 13.246781 -0.030674 38.898036 0.43340092E+03 0.10083947E+05 9.849268 6.846827 0.144518 2.053048 0.999302 26.967344 74.741839 0.649001 0.405621 -1.081558 0.018265 -0.031329 0.041377 0.055020 -0.002704 -0.008151 0.015451 0.009255 -0.006469 -0.018915 0.001148 0.017767 12.424203 5.757507 -0.841562 3.069280 16.688536 -3.274297 14.826564 -0.000009 19 C 9.318609 8.374888 12.051280 0.652847 22.398443 0.23203121E+03 0.47235058E+04 7.385944 5.455693 -0.046816 2.058435 0.999484 21.553350 60.156628 0.625465 0.481044 -1.013259 -0.022342 0.035733 -0.058316 0.071950 0.041723 -0.036351 0.012941 0.130811 -0.183791 -0.081299 -0.032598 0.113897 8.762468 4.697728 -1.441065 1.452704 10.012356 -1.495510 11.577319 0.000020 20 C 0.476462 4.047880 6.065155 -0.112367 36.482959 0.44198046E+03 0.10466491E+05 9.676282 7.109512 -0.137839 1.923997 0.999402 29.820683 86.922488 0.603115 0.428852 -1.053111 -0.010576 -0.011381 0.014045 0.020944 0.001552 0.021789 -0.028653 0.078477 0.011194 -0.056413 0.006724 0.049688 11.665775 5.459584 -0.740863 -2.051464 18.777875 2.809583 10.759865 -0.000037 21 C 0.450900 2.651213 6.062281 -0.030674 38.898009 0.43340069E+03 0.10083940E+05 9.849261 6.846823 0.144520 2.053049 0.999302 26.967337 74.741796 0.649001 0.405621 -1.081559 -0.018264 0.031329 0.041377 0.055020 -0.002704 0.008151 -0.015451 0.009255 -0.006469 -0.018915 0.001148 0.017768 12.424193 5.757503 -0.841561 -3.069277 16.688524 3.274293 14.826550 -0.000006 22 C 0.905891 1.849612 4.866780 0.652847 22.398440 0.23203120E+03 0.47235054E+04 7.385942 5.455692 -0.046813 2.058436 0.999484 21.553347 60.156606 0.625466 0.481044 -1.013260 0.022342 -0.035733 -0.058317 0.071950 0.041723 0.036350 -0.012941 0.130811 -0.183791 -0.081299 -0.032598 0.113897 8.762464 4.697726 -1.441064 -1.452703 10.012352 1.495508 11.577315 0.000018 23 C 4.047880 9.748038 9.657405 -0.112367 36.482922 0.44198003E+03 0.10466477E+05 9.676268 7.109504 -0.137836 1.923997 0.999402 29.820679 86.922417 0.603116 0.428852 -1.053111 -0.011381 0.010576 0.014045 0.020944 -0.001552 -0.028654 -0.021788 -0.078476 0.011194 -0.056412 0.006725 0.049687 11.665756 18.777840 0.740862 2.809577 5.459577 2.051460 10.759853 -0.000041 24 C 2.651213 9.773600 9.654531 -0.030675 38.898095 0.43340174E+03 0.10083971E+05 9.849277 6.846833 0.144514 2.053046 0.999302 26.967372 74.741937 0.649001 0.405621 -1.081558 0.031329 0.018265 0.041377 0.055020 0.002704 -0.015451 -0.008151 -0.009255 -0.006471 -0.018915 0.001149 0.017767 12.424214 16.688544 0.841565 3.274302 5.757513 3.069285 14.826584 -0.000009 25 C 1.849612 9.318609 8.459030 0.652847 22.398446 0.23203125E+03 0.47235069E+04 7.385944 5.455693 -0.046815 2.058435 0.999484 21.553354 60.156637 0.625466 0.481044 -1.013259 -0.035733 -0.022342 -0.058316 0.071950 -0.041723 -0.012941 -0.036350 -0.130810 -0.183790 -0.081299 -0.032598 0.113897 8.762467 10.012352 1.441065 1.495509 4.697728 1.452704 11.577321 0.000018 26 C 6.176620 0.476462 2.472905 -0.112367 36.482937 0.44198019E+03 0.10466482E+05 9.676274 7.109507 -0.137839 1.923997 0.999402 29.820681 86.922448 0.603116 0.428852 -1.053111 0.011381 -0.010576 0.014046 0.020944 -0.001551 0.028654 0.021789 -0.078477 0.011193 -0.056413 0.006724 0.049689 11.665764 18.777854 0.740860 -2.809576 5.459580 -2.051462 10.759856 -0.000043 27 C 7.573287 0.450900 2.470031 -0.030674 38.898042 0.43340112E+03 0.10083952E+05 9.849266 6.846827 0.144518 2.053048 0.999302 26.967351 74.741844 0.649001 0.405620 -1.081559 -0.031329 -0.018264 0.041377 0.055019 0.002704 0.015451 0.008151 -0.009256 -0.006471 -0.018915 0.001148 0.017767 12.424198 16.688529 0.841560 -3.274292 5.757506 -3.069279 14.826560 -0.000007 28 C 8.374888 0.905891 1.274530 0.652847 22.398432 0.23203111E+03 0.47235031E+04 7.385940 5.455691 -0.046814 2.058436 0.999484 21.553344 60.156597 0.625466 0.481044 -1.013260 0.035733 0.022342 -0.058316 0.071950 -0.041723 0.012941 0.036350 -0.130811 -0.183790 -0.081299 -0.032598 0.113897 8.762462 10.012349 1.441064 -1.495507 4.697726 -1.452703 11.577310 0.000016 29 C 0.476462 6.176620 1.119345 -0.112367 36.482976 0.44198071E+03 0.10466498E+05 9.676281 7.109511 -0.137840 1.923996 0.999402 29.820700 86.922528 0.603116 0.428852 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34.406014 0.48966841E+03 0.11466431E+05 8.262424 6.735788 0.482854 2.213906 0.996508 27.221951 69.959300 0.752790 0.347461 -1.151652 -0.014917 0.021582 -0.058538 0.064149 0.029931 -0.047236 0.019300 -0.067740 0.066628 -0.081417 0.033992 0.047426 9.380201 7.400504 -0.116903 -1.187820 5.289368 -0.862525 15.450732 -0.000015 74 O 6.814629 0.748433 11.611589 -0.608227 36.606240 0.50504553E+03 0.11924301E+05 8.673430 6.871574 0.417595 2.190965 0.996678 27.344957 70.681739 0.739930 0.350601 -1.148485 -0.038051 -0.052505 -0.026183 0.069930 0.028046 0.019852 -0.021056 -0.105349 0.125403 -0.085318 0.026854 0.058463 10.217309 14.062116 2.907209 4.397217 6.961974 2.542279 9.627836 -0.000014 75 O 0.656413 1.164571 12.929226 -0.614041 41.355534 0.63614288E+03 0.15997240E+05 9.562578 7.921818 -0.106042 2.009222 0.994414 28.759559 78.077058 0.658399 0.369936 -1.127107 0.070445 -0.006580 0.004126 0.070872 0.021673 0.010776 -0.025533 -0.087861 -0.203634 -0.075447 -0.010795 0.086242 10.765107 16.433465 -2.392509 -0.079205 7.693079 0.561558 8.168778 0.000001 76 O 2.452858 0.980530 14.195135 -0.611309 34.406102 0.48966986E+03 0.11466475E+05 8.262440 6.735800 0.482848 2.213903 0.996508 27.221976 69.959408 0.752789 0.347461 -1.151651 0.014917 -0.021581 -0.058539 0.064149 0.029931 0.047236 -0.019299 -0.067741 0.066629 -0.081418 0.033992 0.047425 9.380221 7.400518 -0.116904 1.187821 5.289376 0.862526 15.450767 -0.000014 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000479 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= 111288 The rms potential error without charges in kcal/mol is= 3.07034 The rms potential error with partial charges in kcal/mol is= 0.39041 The RRMSE value at monopole order= 0.12716 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.36860 The RRMSE value at monopole order with cloud penetration is= 0.12005 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35195 The RRMSE value at dipole order= 0.11463 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.32737 The RRMSE value at dipole order with cloud penetration= 0.10662 ****************************************************** 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.