190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.307000 0.000000 0.000000 }, { -7.653500 13.256251 0.000000 }, { 0.000000 0.000000 15.695000 }] Gd -0.000000 8.837412 11.771250 1.799510 Gd 7.653500 4.418839 11.771250 1.799510 Gd 7.653500 4.418839 3.923750 1.799510 Gd -0.000000 8.837412 3.923750 1.799510 Mn 3.826750 6.628126 0.000000 1.156221 Mn -3.826750 6.628126 0.000000 1.156147 Mn 7.653500 0.000000 0.000000 1.156079 Mn -3.826750 6.628126 7.847500 1.156079 Mn 3.826750 6.628126 7.847500 1.156289 Mn 7.653500 0.000000 7.847500 1.156394 H 1.374569 3.836359 13.227746 0.127277 H -5.018400 10.147660 13.227746 0.127286 H 3.643831 12.528483 13.227746 0.127275 H 6.278931 9.419892 13.227746 0.127276 H 12.671900 3.108591 13.227746 0.127286 H 4.009669 0.727768 13.227746 0.127275 H 9.028069 9.419892 10.314754 0.127264 H 2.635100 3.108591 10.314754 0.127270 H 11.297331 0.727768 10.314754 0.127285 H -1.374569 3.836359 10.314754 0.127264 H 5.018400 10.147660 10.314754 0.127270 H -3.643831 12.528483 10.314754 0.127284 H 6.278931 9.419892 2.467254 0.127276 H 12.671900 3.108591 2.467254 0.127285 H 4.009669 0.727768 2.467254 0.127275 H 1.374569 3.836359 2.467254 0.127276 H -5.018400 10.147660 2.467254 0.127285 H 3.643831 12.528483 2.467254 0.127275 H -1.374569 3.836359 5.380246 0.127264 H 5.018400 10.147660 5.380246 0.127269 H -3.643831 12.528483 5.380246 0.127284 H 9.028069 9.419892 5.380246 0.127264 H 2.635100 3.108591 5.380246 0.127269 H 11.297331 0.727768 5.380246 0.127284 H 0.000000 2.664506 11.771250 0.097769 H -5.345970 11.923998 11.771250 0.097772 H 5.345970 11.923998 11.771250 0.097766 H 7.653500 10.591745 11.771250 0.097768 H 12.999470 1.332253 11.771250 0.097772 H 2.307530 1.332253 11.771250 0.097766 H 7.653500 10.591745 3.923750 0.097769 H 12.999470 1.332253 3.923750 0.097772 H 2.307530 1.332253 3.923750 0.097766 H 0.000000 2.664506 3.923750 0.097768 H -5.345970 11.923998 3.923750 0.097772 H 5.345970 11.923998 3.923750 0.097766 C 1.626369 6.528704 13.491422 0.596518 C 0.792137 5.659094 12.609363 0.142841 C 0.816628 4.288397 12.636045 -0.135677 C -2.812661 8.583423 13.491422 0.596519 C -3.148650 9.740693 12.609363 0.142846 C -4.347953 10.404831 12.636045 -0.135676 C 1.186292 11.400376 13.491422 0.596510 C 2.356513 11.112715 12.609363 0.142846 C 3.531325 11.819273 12.636045 -0.135682 C 6.027131 6.727547 13.491422 0.596518 C 6.861363 7.597157 12.609363 0.142841 C 6.836872 8.967854 12.636045 -0.135676 C 10.466161 4.672828 13.491422 0.596519 C 10.802150 3.515558 12.609363 0.142846 C 12.001453 2.851420 12.636045 -0.135676 C 6.467207 1.855875 13.491422 0.596510 C 5.296987 2.143536 12.609363 0.142846 C 4.122175 1.436978 12.636045 -0.135682 C 9.279869 6.727547 10.051078 0.596510 C 8.445637 7.597157 10.933137 0.142845 C 8.470128 8.967854 10.906456 -0.135676 C 4.840839 4.672828 10.051078 0.596529 C 4.504850 3.515558 10.933137 0.142826 C 3.305547 2.851420 10.906456 -0.135684 C 8.839792 1.855875 10.051078 0.596544 C 10.010013 2.143536 10.933137 0.142844 C 11.184825 1.436978 10.906456 -0.135680 C -1.626369 6.528704 10.051078 0.596510 C -0.792137 5.659094 10.933137 0.142845 C -0.816628 4.288397 10.906456 -0.135676 C 2.812661 8.583423 10.051078 0.596529 C 3.148650 9.740693 10.933137 0.142826 C 4.347953 10.404831 10.906456 -0.135684 C -1.186293 11.400376 10.051078 0.596544 C -2.356513 11.112715 10.933137 0.142844 C -3.531325 11.819273 10.906456 -0.135680 C 6.027131 6.727547 2.203578 0.596518 C 6.861363 7.597157 3.085637 0.142841 C 6.836872 8.967854 3.058955 -0.135676 C 10.466161 4.672828 2.203578 0.596519 C 10.802150 3.515558 3.085637 0.142845 C 12.001453 2.851420 3.058955 -0.135676 C 6.467207 1.855875 2.203578 0.596510 C 5.296987 2.143536 3.085637 0.142846 C 4.122175 1.436978 3.058955 -0.135682 C 1.626369 6.528704 2.203578 0.596518 C 0.792137 5.659094 3.085637 0.142841 C 0.816628 4.288397 3.058955 -0.135676 C -2.812661 8.583423 2.203578 0.596519 C -3.148650 9.740693 3.085637 0.142845 C -4.347953 10.404831 3.058955 -0.135676 C 1.186292 11.400376 2.203578 0.596510 C 2.356513 11.112715 3.085637 0.142846 C 3.531325 11.819273 3.058955 -0.135682 C -1.626369 6.528704 5.643922 0.596510 C -0.792137 5.659094 4.761863 0.142845 C -0.816628 4.288397 4.788544 -0.135676 C 2.812661 8.583423 5.643922 0.596529 C 3.148650 9.740693 4.761863 0.142827 C 4.347953 10.404831 4.788544 -0.135684 C -1.186293 11.400376 5.643922 0.596544 C -2.356513 11.112715 4.761863 0.142844 C -3.531325 11.819273 4.788544 -0.135680 C 9.279869 6.727547 5.643922 0.596510 C 8.445637 7.597157 4.761863 0.142845 C 8.470128 8.967854 4.788544 -0.135676 C 4.840839 4.672828 5.643922 0.596529 C 4.504850 3.515558 4.761863 0.142827 C 3.305547 2.851420 4.788544 -0.135684 C 8.839792 1.855875 5.643922 0.596544 C 10.010013 2.143536 4.761863 0.142844 C 11.184825 1.436978 4.788544 -0.135680 C 0.000000 3.593770 11.771250 -0.045925 C -4.541204 11.459366 11.771250 -0.045923 C 4.541204 11.459366 11.771250 -0.045935 C 7.653500 9.662481 11.771250 -0.045925 C 12.194704 1.796885 11.771250 -0.045923 C 3.112296 1.796885 11.771250 -0.045935 C 7.653500 9.662481 3.923750 -0.045925 C 12.194704 1.796885 3.923750 -0.045923 C 3.112296 1.796885 3.923750 -0.045935 C 0.000000 3.593770 3.923750 -0.045925 C -4.541204 11.459366 3.923750 -0.045923 C 4.541204 11.459366 3.923750 -0.045935 N 0.000000 6.346298 11.771250 -0.336193 N -2.157445 10.083102 11.771250 -0.336162 N 2.157445 10.083102 11.771250 -0.336177 N 7.653500 6.909953 11.771250 -0.336193 N 9.810945 3.173149 11.771250 -0.336162 N 5.496055 3.173149 11.771250 -0.336177 N 7.653500 6.909953 3.923750 -0.336193 N 9.810945 3.173149 3.923750 -0.336162 N 5.496055 3.173149 3.923750 -0.336177 N 0.000000 6.346298 3.923750 -0.336193 N -2.157445 10.083102 3.923750 -0.336162 N 2.157445 10.083102 3.923750 -0.336177 O 1.435567 7.767235 13.431938 -0.602326 O 2.445599 5.947550 14.228616 -0.575419 O -1.644661 8.129396 13.431938 -0.602327 O -3.725571 8.164525 14.228616 -0.575412 O 0.209094 10.615871 13.431938 -0.602367 O 1.279971 12.400427 14.228616 -0.575423 O 6.217933 5.489016 13.431938 -0.602326 O 5.207901 7.308701 14.228616 -0.575419 O 9.298161 5.126855 13.431938 -0.602327 O 11.379071 5.091726 14.228616 -0.575412 O 7.444406 2.640380 13.431938 -0.602366 O 6.373529 0.855824 14.228616 -0.575423 O 9.089067 5.489016 10.110562 -0.602338 O 10.099099 7.308701 9.313884 -0.575407 O 6.008839 5.126855 10.110562 -0.602334 O 3.927929 5.091726 9.313884 -0.575425 O 7.862594 2.640380 10.110562 -0.602344 O 8.933471 0.855824 9.313884 -0.575442 O -1.435567 7.767235 10.110562 -0.602338 O -2.445599 5.947550 9.313884 -0.575407 O 1.644661 8.129396 10.110562 -0.602334 O 3.725571 8.164525 9.313884 -0.575425 O -0.209094 10.615871 10.110562 -0.602344 O -1.279971 12.400427 9.313884 -0.575442 O 6.217933 5.489016 2.263062 -0.602325 O 5.207901 7.308701 1.466384 -0.575419 O 9.298161 5.126855 2.263062 -0.602327 O 11.379071 5.091726 1.466384 -0.575412 O 7.444406 2.640380 2.263062 -0.602367 O 6.373529 0.855824 1.466384 -0.575423 O 1.435567 7.767235 2.263062 -0.602326 O 2.445599 5.947550 1.466384 -0.575419 O -1.644661 8.129396 2.263062 -0.602327 O -3.725571 8.164525 1.466384 -0.575412 O 0.209094 10.615871 2.263062 -0.602366 O 1.279971 12.400427 1.466384 -0.575423 O -1.435567 7.767235 5.584438 -0.602338 O -2.445599 5.947550 6.381116 -0.575407 O 1.644661 8.129396 5.584438 -0.602334 O 3.725571 8.164525 6.381116 -0.575425 O -0.209094 10.615871 5.584438 -0.602344 O -1.279971 12.400427 6.381116 -0.575442 O 9.089067 5.489016 5.584438 -0.602338 O 10.099099 7.308701 6.381116 -0.575407 O 6.008839 5.126855 5.584438 -0.602334 O 3.927929 5.091726 6.381116 -0.575425 O 7.862594 2.640380 5.584438 -0.602344 O 8.933471 0.855824 6.381116 -0.575442 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 -0.000000 8.837412 11.771250 1.799510 170.734894 0.42553618E+04 0.15898934E+06 22.164797 19.366330 1.765089 2.222631 0.996023 86.788525 221.714163 0.496004 0.330514 -1.254884 0.000003 0.000128 0.000002 0.000128 -0.000010 -0.000011 -0.000007 -0.000123 0.695337 -0.115951 -0.115827 0.231779 24.350327 27.509618 0.000007 -0.000153 27.510277 -0.000096 18.031087 0.001064 2 Gd 7.653500 4.418839 11.771250 1.799510 170.734890 0.42553617E+04 0.15898934E+06 22.164797 19.366330 1.765089 2.222631 0.996023 86.788525 221.714165 0.496004 0.330514 -1.254884 -0.000003 -0.000128 0.000002 0.000128 -0.000010 0.000011 0.000007 -0.000123 0.695337 -0.115951 -0.115827 0.231779 24.350327 27.509617 0.000008 0.000153 27.510277 0.000097 18.031086 0.001064 3 Gd 7.653500 4.418839 3.923750 1.799510 170.734894 0.42553619E+04 0.15898935E+06 22.164798 19.366330 1.765089 2.222630 0.996023 86.788529 221.714180 0.496004 0.330514 -1.254884 -0.000003 -0.000128 -0.000002 0.000128 -0.000010 -0.000011 -0.000007 -0.000123 0.695337 -0.115951 -0.115827 0.231779 24.350328 27.509618 0.000008 -0.000153 27.510278 -0.000097 18.031087 0.001064 4 Gd -0.000000 8.837412 3.923750 1.799510 170.734888 0.42553617E+04 0.15898934E+06 22.164798 19.366330 1.765089 2.222630 0.996023 86.788528 221.714180 0.496004 0.330514 -1.254884 0.000003 0.000128 -0.000002 0.000128 -0.000010 0.000011 0.000007 -0.000123 0.695337 -0.115951 -0.115827 0.231779 24.350328 27.509619 0.000007 0.000153 27.510277 0.000096 18.031087 0.001064 5 Mn 3.826750 6.628126 0.000000 1.156221 155.441290 0.29849757E+04 0.10606461E+06 22.718477 17.404314 0.021420 1.850720 0.998772 48.855368 138.001264 0.452973 0.380544 -1.165743 -0.000000 0.000000 -0.000000 0.000000 -0.060113 -0.000000 -0.000000 -0.353161 -0.418499 -0.139500 -0.116782 0.256282 28.729612 34.332794 0.888234 0.000000 11.265063 -0.000000 40.590980 4.792296 6 Mn -3.826750 6.628126 0.000000 1.156147 155.453522 0.29852845E+04 0.10607863E+06 22.719842 17.405414 0.021288 1.850669 0.998772 48.856961 138.009030 0.452949 0.380552 -1.165733 0.000000 0.000000 -0.000000 0.000000 -0.122867 -0.000000 -0.000000 0.280651 -0.418443 -0.139481 -0.116774 0.256255 28.731189 16.263748 9.545002 -0.000000 29.336514 -0.000000 40.593306 4.792178 7 Mn 7.653500 0.000000 0.000000 1.156079 155.445529 0.29851102E+04 0.10607059E+06 22.718864 17.404715 0.021285 1.850667 0.998772 48.856285 138.004692 0.452967 0.380544 -1.165742 -0.000000 -0.000000 -0.000000 0.000000 0.183025 0.000000 -0.000000 0.072452 -0.418593 -0.139531 -0.116810 0.256341 28.729945 17.801531 -10.432852 -0.000000 27.797033 0.000001 40.591269 4.792714 8 Mn -3.826750 6.628126 7.847500 1.156079 155.452354 0.29852435E+04 0.10607659E+06 22.719525 17.405114 0.021353 1.850675 0.998773 48.857214 138.008445 0.452961 0.380544 -1.165741 0.000000 0.000000 -0.000000 0.000000 0.060066 -0.000000 0.000000 -0.353045 -0.418337 -0.139446 -0.116739 0.256185 28.730910 34.334450 -0.888204 0.000000 11.265555 0.000000 40.592726 4.792356 9 Mn 3.826750 6.628126 7.847500 1.156289 155.435574 0.29848395E+04 0.10605842E+06 22.717810 17.403807 0.021463 1.850739 0.998771 48.854745 137.998011 0.452984 0.380539 -1.165748 -0.000000 0.000000 0.000000 0.000000 0.122888 -0.000000 -0.000000 0.280751 -0.418560 -0.139520 -0.116806 0.256326 28.728755 16.262274 -9.544184 0.000000 29.334240 -0.000000 40.589751 4.792450 10 Mn 7.653500 0.000000 7.847500 1.156394 155.435812 0.29848447E+04 0.10605870E+06 22.717833 17.403834 0.021448 1.850737 0.998771 48.854767 137.998341 0.452983 0.380539 -1.165747 0.000000 -0.000000 0.000000 0.000000 -0.182998 0.000000 -0.000000 0.072525 -0.418524 -0.139508 -0.116802 0.256311 28.728703 17.800842 10.432479 -0.000000 27.795770 -0.000000 40.589497 4.792540 11 H 1.374569 3.836359 13.227746 0.127277 1.189256 0.88092034E+01 0.87564022E+02 1.774379 1.675663 -1.146653 2.341193 0.996766 3.390124 9.193223 0.515524 1.195276 -0.729586 0.020691 -0.016623 0.024063 0.035825 -0.002892 0.009788 -0.009618 -0.010959 -0.001143 -0.013791 -0.002280 0.016070 1.811121 1.907491 -0.328619 0.390347 1.735986 -0.219130 1.789886 -0.000145 12 H -5.018400 10.147660 13.227746 0.127286 1.189328 0.88098918E+01 0.87572834E+02 1.774469 1.675742 -1.146660 2.341187 0.996766 3.390238 9.193724 0.515504 1.195295 -0.729581 -0.024739 -0.009607 0.024060 0.035822 -0.003299 -0.013221 -0.003666 0.010487 -0.001152 -0.013788 -0.002278 0.016067 1.811215 2.063570 0.238594 -0.384979 1.580098 -0.228506 1.789979 -0.000146 13 H 3.643831 12.528483 13.227746 0.127275 1.189285 0.88094671E+01 0.87567317E+02 1.774407 1.675688 -1.146672 2.341182 0.996766 3.390170 9.193389 0.515520 1.195276 -0.729586 0.004050 0.026228 0.024063 0.035824 0.006190 0.003435 0.013283 0.000471 -0.001145 -0.013788 -0.002279 0.016067 1.811151 1.494290 0.090048 -0.005402 2.149248 0.447629 1.789915 -0.000147 14 H 6.278931 9.419892 13.227746 0.127276 1.189256 0.88092053E+01 0.87564050E+02 1.774380 1.675664 -1.146653 2.341193 0.996766 3.390124 9.193225 0.515524 1.195277 -0.729586 -0.020691 0.016623 0.024063 0.035825 -0.002892 -0.009788 0.009618 -0.010959 -0.001143 -0.013791 -0.002280 0.016070 1.811122 1.907492 -0.328620 -0.390348 1.735987 0.219130 1.789887 -0.000145 15 H 12.671900 3.108591 13.227746 0.127286 1.189328 0.88098921E+01 0.87572840E+02 1.774469 1.675742 -1.146660 2.341187 0.996766 3.390238 9.193725 0.515504 1.195295 -0.729581 0.024739 0.009607 0.024060 0.035822 -0.003299 0.013221 0.003666 0.010487 -0.001152 -0.013788 -0.002278 0.016067 1.811216 2.063570 0.238594 0.384979 1.580098 0.228506 1.789979 -0.000146 16 H 4.009669 0.727768 13.227746 0.127275 1.189285 0.88094690E+01 0.87567344E+02 1.774408 1.675689 -1.146672 2.341182 0.996766 3.390170 9.193391 0.515520 1.195276 -0.729586 -0.004050 -0.026228 0.024063 0.035824 0.006190 -0.003435 -0.013283 0.000470 -0.001145 -0.013788 -0.002279 0.016067 1.811152 1.494291 0.090048 0.005402 2.149249 -0.447629 1.789916 -0.000147 17 H 9.028069 9.419892 10.314754 0.127264 1.189329 0.88099024E+01 0.87573058E+02 1.774484 1.675755 -1.146704 2.341167 0.996765 3.390244 9.193778 0.515496 1.195312 -0.729577 0.020690 0.016622 -0.024063 0.035824 0.002892 -0.009786 -0.009616 -0.010957 -0.001146 -0.013788 -0.002279 0.016067 1.811231 1.907610 0.328652 -0.390385 1.736090 -0.219152 1.789992 -0.000143 18 H 2.635100 3.108591 10.314754 0.127270 1.189276 0.88094171E+01 0.87566891E+02 1.774419 1.675700 -1.146650 2.341193 0.996766 3.390167 9.193452 0.515510 1.195299 -0.729580 -0.024741 0.009608 -0.024062 0.035825 0.003300 0.013224 -0.003669 0.010487 -0.001143 -0.013792 -0.002278 0.016070 1.811162 2.063504 -0.238581 0.384957 1.580057 -0.228493 1.789925 -0.000142 19 H 11.297331 0.727768 10.314754 0.127285 1.189344 0.88100642E+01 0.87575218E+02 1.774507 1.675776 -1.146637 2.341197 0.996766 3.390273 9.193937 0.515489 1.195320 -0.729575 0.004050 -0.026228 -0.024060 0.035822 -0.006190 -0.003433 0.013283 0.000473 -0.001153 -0.013789 -0.002276 0.016065 1.811255 1.494367 -0.090055 0.005404 2.149383 0.447670 1.790017 -0.000141 20 H -1.374569 3.836359 10.314754 0.127264 1.189329 0.88099027E+01 0.87573064E+02 1.774484 1.675756 -1.146704 2.341167 0.996765 3.390244 9.193779 0.515496 1.195313 -0.729577 -0.020689 -0.016622 -0.024063 0.035824 0.002892 0.009786 0.009616 -0.010957 -0.001146 -0.013788 -0.002279 0.016067 1.811231 1.907611 0.328652 0.390386 1.736090 0.219152 1.789992 -0.000143 21 H 5.018400 10.147660 10.314754 0.127270 1.189276 0.88094206E+01 0.87566929E+02 1.774419 1.675700 -1.146650 2.341193 0.996766 3.390168 9.193453 0.515510 1.195298 -0.729581 0.024741 -0.009608 -0.024062 0.035825 0.003300 -0.013224 0.003669 0.010487 -0.001143 -0.013792 -0.002278 0.016070 1.811162 2.063504 -0.238581 -0.384957 1.580057 0.228493 1.789925 -0.000142 22 H -3.643831 12.528483 10.314754 0.127284 1.189344 0.88100659E+01 0.87575240E+02 1.774507 1.675777 -1.146637 2.341197 0.996766 3.390273 9.193938 0.515489 1.195321 -0.729575 -0.004050 0.026228 -0.024060 0.035822 -0.006190 0.003433 -0.013283 0.000473 -0.001153 -0.013789 -0.002276 0.016065 1.811256 1.494367 -0.090055 -0.005404 2.149384 -0.447670 1.790017 -0.000141 23 H 6.278931 9.419892 2.467254 0.127276 1.189257 0.88092085E+01 0.87564094E+02 1.774380 1.675665 -1.146653 2.341193 0.996766 3.390124 9.193227 0.515523 1.195277 -0.729585 -0.020691 0.016623 -0.024063 0.035825 -0.002892 0.009788 -0.009618 -0.010959 -0.001143 -0.013791 -0.002280 0.016070 1.811123 1.907493 -0.328620 0.390348 1.735988 -0.219130 1.789888 -0.000145 24 H 12.671900 3.108591 2.467254 0.127285 1.189329 0.88099010E+01 0.87572956E+02 1.774471 1.675744 -1.146661 2.341186 0.996766 3.390239 9.193731 0.515503 1.195296 -0.729580 0.024739 0.009607 -0.024061 0.035822 -0.003299 -0.013221 -0.003666 0.010487 -0.001152 -0.013788 -0.002278 0.016067 1.811217 2.063572 0.238595 -0.384980 1.580099 -0.228507 1.789981 -0.000146 25 H 4.009669 0.727768 2.467254 0.127275 1.189285 0.88094725E+01 0.87567382E+02 1.774408 1.675689 -1.146672 2.341182 0.996766 3.390171 9.193392 0.515520 1.195275 -0.729586 -0.004050 -0.026228 -0.024063 0.035824 0.006190 0.003435 0.013283 0.000471 -0.001145 -0.013788 -0.002279 0.016067 1.811152 1.494291 0.090048 -0.005402 2.149248 0.447629 1.789916 -0.000147 26 H 1.374569 3.836359 2.467254 0.127276 1.189257 0.88092107E+01 0.87564116E+02 1.774380 1.675664 -1.146653 2.341193 0.996766 3.390125 9.193228 0.515524 1.195277 -0.729586 0.020691 -0.016623 -0.024063 0.035825 -0.002892 -0.009788 0.009618 -0.010959 -0.001143 -0.013791 -0.002280 0.016070 1.811122 1.907493 -0.328620 -0.390348 1.735987 0.219130 1.789887 -0.000145 27 H -5.018400 10.147660 2.467254 0.127285 1.189330 0.88099045E+01 0.87572994E+02 1.774471 1.675744 -1.146661 2.341186 0.996766 3.390240 9.193732 0.515504 1.195296 -0.729581 -0.024739 -0.009607 -0.024061 0.035822 -0.003299 0.013221 0.003666 0.010487 -0.001152 -0.013788 -0.002278 0.016067 1.811217 2.063572 0.238595 0.384980 1.580099 0.228506 1.789981 -0.000146 28 H 3.643831 12.528483 2.467254 0.127275 1.189285 0.88094741E+01 0.87567404E+02 1.774408 1.675689 -1.146673 2.341182 0.996766 3.390171 9.193393 0.515520 1.195276 -0.729586 0.004050 0.026228 -0.024063 0.035824 0.006190 -0.003435 -0.013283 0.000470 -0.001145 -0.013788 -0.002279 0.016067 1.811152 1.494291 0.090048 0.005402 2.149249 -0.447629 1.789916 -0.000147 29 H -1.374569 3.836359 5.380246 0.127264 1.189329 0.88099009E+01 0.87573036E+02 1.774483 1.675755 -1.146704 2.341167 0.996765 3.390244 9.193777 0.515496 1.195312 -0.729577 -0.020689 -0.016622 0.024063 0.035824 0.002892 -0.009786 -0.009616 -0.010957 -0.001146 -0.013788 -0.002279 0.016067 1.811230 1.907610 0.328652 -0.390385 1.736089 -0.219152 1.789992 -0.000143 30 H 5.018400 10.147660 5.380246 0.127269 1.189277 0.88094226E+01 0.87566958E+02 1.774420 1.675701 -1.146651 2.341193 0.996766 3.390168 9.193455 0.515509 1.195299 -0.729580 0.024741 -0.009608 0.024062 0.035825 0.003300 0.013224 -0.003669 0.010487 -0.001143 -0.013792 -0.002278 0.016070 1.811163 2.063505 -0.238581 0.384958 1.580057 -0.228493 1.789926 -0.000142 31 H -3.643831 12.528483 5.380246 0.127284 1.189345 0.88100734E+01 0.87575340E+02 1.774509 1.675778 -1.146638 2.341197 0.996766 3.390274 9.193944 0.515489 1.195321 -0.729575 -0.004050 0.026228 0.024060 0.035822 -0.006190 -0.003433 0.013283 0.000473 -0.001153 -0.013789 -0.002276 0.016065 1.811257 1.494368 -0.090055 0.005404 2.149385 0.447670 1.790019 -0.000141 32 H 9.028069 9.419892 5.380246 0.127264 1.189328 0.88099006E+01 0.87573030E+02 1.774483 1.675755 -1.146704 2.341167 0.996765 3.390244 9.193776 0.515496 1.195312 -0.729577 0.020689 0.016622 0.024063 0.035824 0.002892 0.009786 0.009616 -0.010957 -0.001146 -0.013788 -0.002279 0.016067 1.811230 1.907610 0.328652 0.390385 1.736089 0.219152 1.789991 -0.000143 33 H 2.635100 3.108591 5.380246 0.127269 1.189277 0.88094226E+01 0.87566958E+02 1.774420 1.675701 -1.146651 2.341193 0.996766 3.390168 9.193455 0.515509 1.195299 -0.729580 -0.024741 0.009608 0.024062 0.035825 0.003300 -0.013224 0.003669 0.010487 -0.001143 -0.013792 -0.002278 0.016070 1.811163 2.063505 -0.238581 -0.384958 1.580057 0.228493 1.789926 -0.000142 34 H 11.297331 0.727768 5.380246 0.127284 1.189345 0.88100734E+01 0.87575340E+02 1.774509 1.675778 -1.146638 2.341197 0.996766 3.390274 9.193944 0.515489 1.195321 -0.729575 0.004050 -0.026228 0.024060 0.035822 -0.006190 0.003433 -0.013283 0.000473 -0.001153 -0.013789 -0.002276 0.016065 1.811257 1.494368 -0.090055 -0.005404 2.149386 -0.447671 1.790019 -0.000141 35 H 0.000000 2.664506 11.771250 0.097769 1.085829 0.76019797E+01 0.72279015E+02 1.618378 1.514874 -0.715954 2.527472 0.999849 3.239814 8.381808 0.569067 1.132028 -0.745212 0.000001 -0.035591 -0.000001 0.035591 0.000000 0.008756 -0.000000 -0.016242 -0.003723 -0.013669 0.004928 0.008741 1.661620 1.527731 -0.000001 0.019394 2.209917 -0.000001 1.247212 0.000001 36 H -5.345970 11.923998 11.771250 0.097772 1.085822 0.76019369E+01 0.72278582E+02 1.618378 1.514876 -0.715944 2.527478 0.999849 3.239804 8.381809 0.569062 1.132038 -0.745210 -0.030824 0.017796 -0.000000 0.035592 -0.007033 -0.004378 -0.007583 0.008122 -0.003724 -0.013670 0.004927 0.008742 1.661620 2.039367 -0.295392 -0.009698 1.698278 -0.016796 1.247214 0.000001 37 H 5.345970 11.923998 11.771250 0.097766 1.085829 0.76019875E+01 0.72279113E+02 1.618379 1.514875 -0.715953 2.527473 0.999849 3.239819 8.381824 0.569066 1.132029 -0.745212 0.030823 0.017795 0.000000 0.035591 0.007033 -0.004378 0.007583 0.008121 -0.003723 -0.013670 0.004928 0.008741 1.661621 2.039369 0.295394 -0.009697 1.698280 0.016797 1.247214 0.000001 38 H 7.653500 10.591745 11.771250 0.097768 1.085829 0.76019797E+01 0.72279016E+02 1.618378 1.514874 -0.715954 2.527472 0.999849 3.239814 8.381808 0.569067 1.132029 -0.745212 -0.000000 0.035591 -0.000001 0.035591 0.000000 -0.008756 0.000000 -0.016242 -0.003723 -0.013669 0.004928 0.008741 1.661620 1.527731 -0.000001 -0.019394 2.209917 0.000001 1.247213 0.000001 39 H 12.999470 1.332253 11.771250 0.097772 1.085822 0.76019385E+01 0.72278605E+02 1.618379 1.514876 -0.715944 2.527478 0.999849 3.239804 8.381811 0.569062 1.132038 -0.745210 0.030824 -0.017796 -0.000000 0.035592 -0.007033 0.004378 0.007583 0.008122 -0.003724 -0.013670 0.004927 0.008742 1.661620 2.039368 -0.295392 0.009698 1.698279 0.016796 1.247214 0.000001 40 H 2.307530 1.332253 11.771250 0.097766 1.085829 0.76019889E+01 0.72279131E+02 1.618379 1.514875 -0.715953 2.527472 0.999849 3.239819 8.381825 0.569066 1.132030 -0.745212 -0.030823 -0.017795 0.000000 0.035591 0.007033 0.004378 -0.007583 0.008121 -0.003723 -0.013670 0.004928 0.008741 1.661621 2.039369 0.295394 0.009697 1.698280 -0.016797 1.247214 0.000001 41 H 7.653500 10.591745 3.923750 0.097769 1.085829 0.76019794E+01 0.72279010E+02 1.618377 1.514873 -0.715954 2.527472 0.999849 3.239814 8.381807 0.569067 1.132028 -0.745213 -0.000000 0.035591 0.000001 0.035591 0.000000 0.008756 -0.000000 -0.016242 -0.003723 -0.013669 0.004928 0.008741 1.661620 1.527731 -0.000001 0.019394 2.209916 -0.000001 1.247212 0.000001 42 H 12.999470 1.332253 3.923750 0.097772 1.085822 0.76019366E+01 0.72278576E+02 1.618378 1.514875 -0.715944 2.527478 0.999849 3.239804 8.381808 0.569062 1.132038 -0.745210 0.030824 -0.017796 0.000000 0.035592 -0.007033 -0.004378 -0.007583 0.008122 -0.003724 -0.013670 0.004927 0.008742 1.661619 2.039367 -0.295392 -0.009698 1.698278 -0.016796 1.247214 0.000001 43 H 2.307530 1.332253 3.923750 0.097766 1.085829 0.76019875E+01 0.72279113E+02 1.618379 1.514875 -0.715953 2.527473 0.999849 3.239819 8.381824 0.569066 1.132029 -0.745212 -0.030823 -0.017795 -0.000000 0.035591 0.007033 -0.004378 0.007583 0.008121 -0.003723 -0.013670 0.004928 0.008741 1.661621 2.039369 0.295394 -0.009697 1.698280 0.016797 1.247214 0.000001 44 H 0.000000 2.664506 3.923750 0.097768 1.085829 0.76019797E+01 0.72279016E+02 1.618378 1.514874 -0.715954 2.527472 0.999849 3.239814 8.381808 0.569067 1.132029 -0.745212 0.000000 -0.035591 0.000001 0.035591 0.000000 -0.008756 0.000000 -0.016242 -0.003723 -0.013669 0.004928 0.008741 1.661620 1.527731 -0.000001 -0.019394 2.209917 0.000001 1.247213 0.000001 45 H -5.345970 11.923998 3.923750 0.097772 1.085822 0.76019382E+01 0.72278599E+02 1.618378 1.514876 -0.715944 2.527478 0.999849 3.239804 8.381810 0.569062 1.132038 -0.745210 -0.030824 0.017796 0.000000 0.035592 -0.007033 0.004378 0.007583 0.008122 -0.003724 -0.013670 0.004927 0.008742 1.661620 2.039368 -0.295392 0.009698 1.698278 0.016796 1.247214 0.000001 46 H 5.345970 11.923998 3.923750 0.097766 1.085829 0.76019889E+01 0.72279131E+02 1.618379 1.514875 -0.715953 2.527472 0.999849 3.239819 8.381825 0.569066 1.132030 -0.745212 0.030823 0.017795 -0.000000 0.035591 0.007033 0.004378 -0.007583 0.008121 -0.003723 -0.013670 0.004928 0.008741 1.661621 2.039369 0.295394 0.009697 1.698280 -0.016797 1.247214 0.000001 47 C 1.626369 6.528704 13.491422 0.596518 22.786350 0.24220450E+03 0.49697485E+04 7.371910 5.509582 0.056407 2.083181 0.999471 21.925254 60.873688 0.635137 0.469988 -1.022045 0.046373 0.042859 0.057937 0.085697 0.001939 -0.100858 -0.008265 0.088988 0.099008 -0.072154 -0.059507 0.131661 8.527617 8.621280 -0.365161 4.343614 8.610413 0.045951 8.351156 0.006222 48 C 0.792137 5.659094 12.609363 0.142841 30.861025 0.37124503E+03 0.83849560E+04 8.721045 6.565431 -0.000805 2.033531 0.999381 25.438175 71.535624 0.622829 0.435409 -1.053050 -0.052572 -0.009233 -0.053462 0.075546 -0.016109 -0.045627 -0.007292 0.087065 0.073133 -0.062080 -0.011912 0.073991 10.073740 9.463174 0.862890 4.794308 11.525900 1.267855 9.232146 0.000940 49 C 0.816628 4.288397 12.636045 -0.135677 29.539233 0.40803346E+03 0.94551610E+04 8.299081 6.762820 0.096450 2.012132 0.999671 28.861260 82.751115 0.628842 0.420331 -1.060233 -0.014990 0.004143 -0.016180 0.022442 -0.008276 -0.019412 -0.016399 0.031458 0.054450 -0.035547 0.001617 0.033930 8.948179 8.631650 0.127569 3.218274 10.916846 0.740108 7.296042 0.000807 50 C -2.812661 8.583423 13.491422 0.596519 22.786041 0.24220073E+03 0.49696344E+04 7.371746 5.509474 0.056463 2.083198 0.999471 21.924989 60.872034 0.635157 0.469976 -1.022055 0.013932 -0.061589 0.057937 0.085697 0.037567 0.043274 0.091483 -0.047862 0.099022 -0.072156 -0.059515 0.131671 8.527408 8.929216 0.187196 -2.131919 8.302105 -3.784501 8.350902 0.006219 51 C -3.148650 9.740693 12.609363 0.142846 30.860413 0.37123783E+03 0.83847288E+04 8.720850 6.565314 -0.000854 2.033516 0.999381 25.437840 71.533741 0.622844 0.435402 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0.043713 0.079165 9.152651 10.537677 3.592511 0.571952 10.045852 1.733690 6.874423 0.006770 172 O 6.373529 0.855824 1.466384 -0.575423 36.743301 0.49791929E+03 0.11702605E+05 8.662564 6.783349 0.610790 2.245543 0.998850 27.192166 69.897319 0.752007 0.346546 -1.152987 0.004374 0.043241 0.027852 0.051621 -0.026577 0.038177 0.001183 -0.098131 0.084275 -0.082489 0.033426 0.049063 10.232013 6.266307 -1.727097 -2.023480 12.027730 6.128816 12.402003 0.036309 173 O 1.435567 7.767235 2.263062 -0.602326 36.398719 0.58729863E+03 0.14432131E+05 8.666567 7.529914 0.310435 2.130390 0.998269 28.555622 75.863004 0.688466 0.362036 -1.136720 0.009698 -0.023739 -0.046326 0.052950 -0.035101 0.093701 0.026141 -0.041881 -0.077735 -0.122872 0.043711 0.079161 9.152828 7.057758 -1.583345 -1.215575 13.526057 1.362293 6.874670 0.006774 174 O 2.445599 5.947550 1.466384 -0.575419 36.744599 0.49793792E+03 0.11703169E+05 8.662827 6.783521 0.610786 2.245541 0.998850 27.192421 69.898665 0.751989 0.346550 -1.152981 -0.035262 0.025399 0.027859 0.051620 -0.029207 0.018069 0.033652 0.095094 0.084278 -0.082490 0.033422 0.049067 10.232366 12.083492 -1.631288 -6.319731 6.211120 1.312085 12.402485 0.036310 175 O -1.644661 8.129396 2.263062 -0.602327 36.398444 0.58728800E+03 0.14431789E+05 8.666490 7.529818 0.310484 2.130408 0.998271 28.555519 75.862250 0.688475 0.362034 -1.136723 -0.025411 0.003470 -0.046326 0.052952 -0.000591 -0.024206 -0.094234 0.081755 -0.077741 -0.122894 0.043729 0.079164 9.152772 13.280244 -2.009267 1.787590 7.303488 0.371489 6.874584 0.006773 176 O -3.725571 8.164525 1.466384 -0.575412 36.744468 0.49793773E+03 0.11703160E+05 8.662786 6.783515 0.610786 2.245541 0.998850 27.192397 69.898525 0.751990 0.346550 -1.152982 0.039634 0.017829 0.027856 0.051621 0.055791 0.020106 -0.032473 0.003031 0.084285 -0.082498 0.033423 0.049075 10.232279 9.091906 3.358386 4.296101 9.202565 4.816923 12.402366 0.036312 177 O 0.209094 10.615871 2.263062 -0.602366 36.398327 0.58728870E+03 0.14431790E+05 8.666400 7.529765 0.310632 2.130453 0.998269 28.555743 75.862443 0.688486 0.362028 -1.136729 0.015708 0.020276 -0.046352 0.052975 0.035689 -0.069481 0.068087 -0.039851 -0.077792 -0.122878 0.043713 0.079165 9.152649 10.537673 3.592512 -0.571953 10.045853 -1.733691 6.874421 0.006770 178 O 1.279971 12.400427 1.466384 -0.575423 36.743297 0.49791932E+03 0.11702606E+05 8.662563 6.783349 0.610790 2.245543 0.998850 27.192167 69.897319 0.752007 0.346546 -1.152987 -0.004374 -0.043241 0.027852 0.051621 -0.026577 -0.038177 -0.001183 -0.098131 0.084275 -0.082489 0.033426 0.049063 10.232011 6.266305 -1.727093 2.023476 12.027728 -6.128813 12.401999 0.036309 179 O -1.435567 7.767235 5.584438 -0.602338 36.398458 0.58729294E+03 0.14431937E+05 8.666452 7.529816 0.310452 2.130389 0.998269 28.555774 75.862932 0.688480 0.362031 -1.136726 -0.009709 -0.023750 0.046331 0.052962 0.035099 0.093688 -0.026136 -0.041881 -0.077739 -0.122858 0.043708 0.079150 9.152706 7.057676 1.583329 -1.215548 13.525885 -1.362246 6.874557 0.006776 180 O -2.445599 5.947550 6.381116 -0.575407 36.744039 0.49792884E+03 0.11702898E+05 8.662719 6.783446 0.610726 2.245521 0.998850 27.192238 69.897943 0.751996 0.346549 -1.152983 0.035247 0.025417 -0.027838 0.051608 0.029203 0.018068 -0.033657 0.095110 0.084292 -0.082498 0.033427 0.049072 10.232221 12.083333 1.631266 -6.319619 6.211052 -1.312065 12.402279 0.036303 181 O 1.644661 8.129396 5.584438 -0.602334 36.399498 0.58730912E+03 0.14432457E+05 8.666698 7.529985 0.310462 2.130397 0.998271 28.555835 75.863811 0.688462 0.362037 -1.136719 0.025405 0.003468 0.046315 0.052939 0.000592 -0.024210 0.094230 0.081762 -0.077743 -0.122891 0.043728 0.079163 9.152997 13.280577 2.009331 1.787626 7.303678 -0.371505 6.874736 0.006780 182 O 3.725571 8.164525 6.381116 -0.575425 36.745116 0.49794656E+03 0.11703423E+05 8.662906 6.783578 0.610797 2.245541 0.998850 27.192637 69.899388 0.751986 0.346550 -1.152981 -0.039621 0.017845 -0.027870 0.051624 -0.055776 0.020108 0.032475 0.003043 0.084280 -0.082486 0.033420 0.049066 10.232461 9.092038 -3.358480 4.296202 9.202748 -4.817058 12.402598 0.036324 183 O -0.209094 10.615871 5.584438 -0.602344 36.399702 0.58731590E+03 0.14432646E+05 8.666692 7.530001 0.310515 2.130414 0.998269 28.556049 75.864116 0.688466 0.362034 -1.136723 -0.015714 0.020263 0.046329 0.052952 -0.035691 -0.069507 -0.068099 -0.039863 -0.077814 -0.122910 0.043725 0.079185 9.152977 10.538006 -3.592677 -0.572018 10.046269 1.733826 6.874656 0.006779 184 O -1.279971 12.400427 6.381116 -0.575442 36.746273 0.49796689E+03 0.11704024E+05 8.663083 6.783725 0.610781 2.245526 0.998850 27.193129 69.901086 0.751976 0.346551 -1.152980 0.004353 -0.043246 -0.027873 0.051634 0.026582 -0.038180 0.001171 -0.098135 0.084284 -0.082494 0.033415 0.049079 10.232660 6.266681 1.727231 2.023659 12.028477 6.129261 12.402821 0.036326 185 O 9.089067 5.489016 5.584438 -0.602338 36.398459 0.58729295E+03 0.14431937E+05 8.666453 7.529816 0.310452 2.130389 0.998269 28.555773 75.862932 0.688479 0.362031 -1.136726 0.009709 0.023750 0.046331 0.052962 0.035099 -0.093688 0.026136 -0.041881 -0.077739 -0.122858 0.043708 0.079150 9.152707 7.057676 1.583329 1.215548 13.525887 1.362247 6.874557 0.006776 186 O 10.099099 7.308701 6.381116 -0.575407 36.744041 0.49792880E+03 0.11702897E+05 8.662719 6.783446 0.610726 2.245521 0.998850 27.192237 69.897941 0.751996 0.346549 -1.152983 -0.035247 -0.025417 -0.027838 0.051608 0.029203 -0.018068 0.033657 0.095110 0.084292 -0.082498 0.033427 0.049072 10.232222 12.083334 1.631267 6.319621 6.211053 1.312066 12.402281 0.036303 187 O 6.008839 5.126855 5.584438 -0.602334 36.399498 0.58730912E+03 0.14432457E+05 8.666699 7.529985 0.310462 2.130397 0.998271 28.555835 75.863811 0.688462 0.362037 -1.136719 -0.025405 -0.003468 0.046315 0.052939 0.000592 0.024210 -0.094230 0.081762 -0.077743 -0.122891 0.043728 0.079163 9.152997 13.280577 2.009331 -1.787625 7.303678 0.371505 6.874736 0.006780 188 O 3.927929 5.091726 6.381116 -0.575425 36.745114 0.49794660E+03 0.11703424E+05 8.662906 6.783578 0.610797 2.245541 0.998850 27.192637 69.899388 0.751986 0.346550 -1.152981 0.039621 -0.017845 -0.027870 0.051624 -0.055776 -0.020108 -0.032475 0.003043 0.084280 -0.082486 0.033420 0.049066 10.232461 9.092038 -3.358480 -4.296201 9.202749 4.817057 12.402596 0.036324 189 O 7.862594 2.640380 5.584438 -0.602344 36.399695 0.58731553E+03 0.14432635E+05 8.666691 7.529999 0.310515 2.130414 0.998269 28.556049 75.864117 0.688466 0.362034 -1.136723 0.015714 -0.020263 0.046329 0.052952 -0.035691 0.069507 0.068099 -0.039863 -0.077814 -0.122910 0.043725 0.079185 9.152976 10.538003 -3.592678 0.572019 10.046271 -1.733827 6.874655 0.006779 190 O 8.933471 0.855824 6.381116 -0.575442 36.746271 0.49796694E+03 0.11704025E+05 8.663083 6.783725 0.610781 2.245526 0.998850 27.193129 69.901087 0.751976 0.346551 -1.152980 -0.004353 0.043246 -0.027873 0.051634 0.026582 0.038180 -0.001171 -0.098135 0.084284 -0.082494 0.033415 0.049079 10.232659 6.266681 1.727227 -2.023655 12.028477 -6.129260 12.402818 0.036326 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 30.000510 The total net atomic charge of the unit cell is -0.000005 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= 71536 The rms potential error without charges in kcal/mol is= 12.31215 The rms potential error with partial charges in kcal/mol is= 0.76179 The RRMSE value at monopole order= 0.06187 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72770 The RRMSE value at monopole order with cloud penetration is= 0.05910 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.61675 The RRMSE value at dipole order= 0.13131 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.56710 The RRMSE value at dipole order with cloud penetration= 0.12728 ****************************************************** 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.