166 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 14.510400 0.000000 0.000000 }, { -7.255200 12.566375 0.000000 }, { 0.000000 0.000000 15.772500 }] Gd 0.000000 8.377500 11.829375 1.913695 Gd 7.255200 4.188875 11.829375 1.913695 Gd 7.255200 4.188875 3.943125 1.913693 Gd 0.000000 8.377500 3.943125 1.913693 Zn -3.627600 6.283188 7.886250 1.078626 Zn 7.255200 0.000000 7.886250 1.078632 Zn 3.627600 6.283188 7.886250 1.078630 Zn 3.627600 6.283188 0.000000 1.078624 Zn 7.255200 0.000000 0.000000 1.078626 Zn -3.627600 6.283188 0.000000 1.078638 H -3.391080 10.085773 10.413005 0.123006 H -3.980203 9.085489 11.472917 0.107654 H 3.174876 10.460251 10.413005 0.123002 H 2.603166 11.470587 11.472917 0.107656 H 0.216205 4.586727 10.413005 0.123008 H 1.377037 4.576674 11.472917 0.107661 H 10.646280 2.480602 10.413005 0.123006 H 11.235403 3.480886 11.472917 0.107654 H 4.080324 2.106124 10.413005 0.123002 H 4.652034 1.095788 11.472917 0.107656 H 7.038995 7.979648 10.413005 0.123008 H 5.878163 7.989701 11.472917 0.107661 H 3.864120 2.480602 13.245745 0.123005 H 3.274997 3.480886 12.185833 0.107655 H 10.430076 2.106124 13.245745 0.123001 H 9.858366 1.095788 12.185833 0.107655 H 7.471405 7.979648 13.245745 0.123009 H 8.632237 7.989701 12.185833 0.107660 H 3.391080 10.085773 13.245745 0.123005 H 3.980203 9.085489 12.185833 0.107655 H -3.174876 10.460251 13.245745 0.123001 H -2.603166 11.470587 12.185833 0.107655 H -0.216205 4.586727 13.245745 0.123009 H -1.377037 4.576674 12.185833 0.107660 H 10.646280 2.480602 5.359495 0.123007 H 11.235403 3.480886 4.299584 0.107654 H 4.080324 2.106124 5.359495 0.123002 H 4.652034 1.095788 4.299584 0.107656 H 7.038995 7.979648 5.359495 0.123009 H 5.878163 7.989701 4.299584 0.107661 H -3.391080 10.085773 5.359495 0.123007 H -3.980203 9.085489 4.299584 0.107654 H 3.174876 10.460251 5.359495 0.123003 H 2.603166 11.470587 4.299584 0.107656 H 0.216205 4.586727 5.359495 0.123009 H 1.377037 4.576674 4.299584 0.107661 H 3.391080 10.085773 2.526755 0.123006 H 3.980203 9.085489 3.586666 0.107655 H -3.174876 10.460251 2.526755 0.123002 H -2.603166 11.470587 3.586666 0.107655 H -0.216205 4.586727 2.526755 0.123010 H -1.377037 4.576674 3.586666 0.107660 H 3.864120 2.480602 2.526755 0.123006 H 3.274997 3.480886 3.586666 0.107655 H 10.430076 2.106124 2.526755 0.123002 H 9.858366 1.095788 3.586666 0.107655 H 7.471405 7.979648 2.526755 0.123010 H 8.632237 7.989701 3.586666 0.107660 C -2.801958 8.168144 10.094400 0.671676 C -3.187209 9.312941 10.963465 -0.165784 C 1.219599 10.908870 10.094400 0.671657 C 2.403648 10.670109 10.963465 -0.165781 C 1.582359 6.055736 10.094400 0.671671 C 0.783562 5.149700 10.963465 -0.165777 C 10.057158 4.398231 10.094400 0.671676 C 10.442409 3.253434 10.963465 -0.165784 C 6.035601 1.657505 10.094400 0.671656 C 4.851552 1.896266 10.963465 -0.165781 C 5.672841 6.510639 10.094400 0.671671 C 6.471638 7.416675 10.963465 -0.165777 C 4.453242 4.398231 13.564350 0.671674 C 4.067991 3.253434 12.695285 -0.165784 C 8.474799 1.657505 13.564350 0.671658 C 9.658848 1.896266 12.695285 -0.165780 C 8.837559 6.510639 13.564350 0.671672 C 8.038762 7.416675 12.695285 -0.165778 C 2.801958 8.168144 13.564350 0.671674 C 3.187209 9.312941 12.695285 -0.165784 C -1.219599 10.908870 13.564350 0.671658 C -2.403648 10.670109 12.695285 -0.165780 C -1.582359 6.055736 13.564350 0.671672 C -0.783562 5.149700 12.695285 -0.165778 C 10.057158 4.398231 5.678100 0.671676 C 10.442409 3.253434 4.809035 -0.165784 C 6.035601 1.657505 5.678100 0.671656 C 4.851552 1.896266 4.809035 -0.165782 C 5.672841 6.510639 5.678100 0.671671 C 6.471638 7.416675 4.809035 -0.165777 C -2.801958 8.168144 5.678100 0.671676 C -3.187209 9.312941 4.809035 -0.165784 C 1.219599 10.908870 5.678100 0.671656 C 2.403648 10.670109 4.809035 -0.165782 C 1.582359 6.055736 5.678100 0.671671 C 0.783562 5.149700 4.809035 -0.165777 C 2.801958 8.168144 2.208150 0.671674 C 3.187209 9.312941 3.077215 -0.165784 C -1.219599 10.908870 2.208150 0.671658 C -2.403648 10.670109 3.077215 -0.165781 C -1.582359 6.055736 2.208150 0.671672 C -0.783562 5.149700 3.077215 -0.165778 C 4.453242 4.398231 2.208150 0.671674 C 4.067991 3.253434 3.077215 -0.165784 C 8.474799 1.657505 2.208150 0.671657 C 9.658848 1.896266 3.077215 -0.165781 C 8.837559 6.510639 2.208150 0.671672 C 8.038762 7.416675 3.077215 -0.165778 O -1.624077 7.731211 10.182568 -0.633803 O -3.680636 7.757349 9.312557 -0.581972 O 0.252263 10.107261 10.182568 -0.633761 O 1.303179 11.875224 9.312557 -0.581975 O 1.371813 7.294278 10.182568 -0.633801 O 2.377456 5.500177 9.312557 -0.581966 O 8.879277 4.835164 10.182568 -0.633803 O 10.935836 4.809026 9.312557 -0.581971 O 7.002937 2.459114 10.182568 -0.633761 O 5.952021 0.691151 9.312557 -0.581975 O 5.883387 5.272097 10.182568 -0.633801 O 4.877744 7.066198 9.312557 -0.581966 O 5.631123 4.835164 13.476182 -0.633803 O 3.574564 4.809026 14.346193 -0.581971 O 7.507463 2.459114 13.476182 -0.633760 O 8.558379 0.691151 14.346193 -0.581975 O 8.627013 5.272097 13.476182 -0.633802 O 9.632656 7.066198 14.346193 -0.581967 O 1.624077 7.731211 13.476182 -0.633803 O 3.680636 7.757349 14.346193 -0.581971 O -0.252263 10.107261 13.476182 -0.633760 O -1.303179 11.875224 14.346193 -0.581975 O -1.371813 7.294278 13.476182 -0.633801 O -2.377456 5.500177 14.346193 -0.581967 O 8.879277 4.835164 5.589932 -0.633803 O 10.935836 4.809026 6.459943 -0.581971 O 7.002937 2.459114 5.589932 -0.633761 O 5.952021 0.691151 6.459943 -0.581975 O 5.883387 5.272097 5.589932 -0.633800 O 4.877744 7.066198 6.459943 -0.581966 O -1.624077 7.731211 5.589932 -0.633803 O -3.680636 7.757349 6.459943 -0.581971 O 0.252263 10.107261 5.589932 -0.633761 O 1.303179 11.875224 6.459943 -0.581975 O 1.371813 7.294278 5.589932 -0.633800 O 2.377456 5.500177 6.459943 -0.581966 O 1.624077 7.731211 2.296318 -0.633802 O 3.680636 7.757349 1.426307 -0.581971 O -0.252263 10.107261 2.296318 -0.633760 O -1.303179 11.875224 1.426307 -0.581974 O -1.371813 7.294278 2.296318 -0.633801 O -2.377456 5.500177 1.426307 -0.581967 O 5.631123 4.835164 2.296318 -0.633803 O 3.574564 4.809026 1.426307 -0.581971 O 7.507463 2.459114 2.296318 -0.633760 O 8.558379 0.691151 1.426307 -0.581974 O 8.627013 5.272097 2.296318 -0.633801 O 9.632656 7.066198 1.426307 -0.581967 O -2.143549 9.615162 11.829375 -0.218781 O 2.143549 9.615162 11.829375 -0.218781 O 0.000000 5.902426 11.829375 -0.218818 O 9.398749 2.951213 11.829375 -0.218781 O 5.111651 2.951213 11.829375 -0.218781 O 7.255200 6.663949 11.829375 -0.218818 O 9.398749 2.951213 3.943125 -0.218781 O 5.111651 2.951213 3.943125 -0.218781 O 7.255200 6.663949 3.943125 -0.218818 O -2.143549 9.615162 3.943125 -0.218781 O 2.143549 9.615162 3.943125 -0.218781 O 0.000000 5.902426 3.943125 -0.218818 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 8.377500 11.829375 1.913695 157.530486 0.40784942E+04 0.14978713E+06 20.423408 18.520609 1.985874 2.309198 0.997296 82.638126 204.871329 0.528798 0.315386 -1.278021 0.000002 -0.000126 0.000000 0.000126 0.000000 -0.000001 -0.000001 0.000027 0.505571 -0.084275 -0.084248 0.168524 22.152633 23.771262 -0.000072 0.000238 23.771128 0.000122 18.915508 -0.000015 2 Gd 7.255200 4.188875 11.829375 1.913695 157.530488 0.40784942E+04 0.14978713E+06 20.423408 18.520609 1.985874 2.309198 0.997296 82.638126 204.871328 0.528798 0.315386 -1.278021 -0.000002 0.000126 0.000000 0.000126 0.000000 0.000001 0.000001 0.000027 0.505571 -0.084275 -0.084248 0.168524 22.152632 23.771262 -0.000072 -0.000238 23.771129 -0.000122 18.915507 -0.000015 3 Gd 7.255200 4.188875 3.943125 1.913693 157.530428 0.40784927E+04 0.14978708E+06 20.423418 18.520618 1.985864 2.309195 0.997296 82.638184 204.871597 0.528797 0.315386 -1.278021 -0.000002 0.000126 -0.000000 0.000126 0.000000 -0.000001 -0.000001 0.000027 0.505571 -0.084275 -0.084248 0.168524 22.152644 23.771273 -0.000072 0.000238 23.771140 0.000122 18.915517 -0.000015 4 Gd 0.000000 8.377500 3.943125 1.913693 157.530425 0.40784925E+04 0.14978708E+06 20.423418 18.520618 1.985864 2.309195 0.997296 82.638183 204.871596 0.528797 0.315386 -1.278021 0.000002 -0.000126 -0.000000 0.000126 0.000000 0.000001 0.000001 0.000027 0.505571 -0.084276 -0.084248 0.168524 22.152644 23.771273 -0.000072 -0.000238 23.771140 -0.000122 18.915517 -0.000015 5 Zn -3.627600 6.283188 7.886250 1.078626 85.848787 0.14374246E+04 0.42821588E+05 16.362987 12.742093 0.187858 1.975701 0.996319 41.326829 109.151632 0.485401 0.423572 -1.127678 0.000000 -0.000000 0.000000 0.000000 -0.092286 -0.000000 -0.000000 0.229672 -0.348260 -0.116087 -0.089279 0.205366 20.585657 11.471195 5.743446 0.000000 19.576189 0.000000 30.709587 -0.000008 6 Zn 7.255200 0.000000 7.886250 1.078632 85.844059 0.14373394E+04 0.42818320E+05 16.362250 12.741594 0.187851 1.975699 0.996319 41.326304 109.148543 0.485418 0.423564 -1.127685 0.000000 -0.000000 0.000000 0.000000 0.145611 0.000000 0.000000 0.044997 -0.348296 -0.116099 -0.089289 0.205388 20.584642 12.575542 -6.381033 0.000000 18.470506 -0.000000 30.707876 -0.000009 7 Zn 3.627600 6.283188 7.886250 1.078630 85.846857 0.14373814E+04 0.42819936E+05 16.362699 12.741854 0.187923 1.975723 0.996319 41.326463 109.149843 0.485409 0.423569 -1.127681 -0.000000 0.000000 0.000000 0.000000 -0.053327 -0.000000 0.000000 -0.274644 -0.348265 -0.116088 -0.089269 0.205357 20.585350 22.523637 0.637852 -0.000000 8.523325 -0.000000 30.709086 -0.000009 8 Zn 3.627600 6.283188 0.000000 1.078624 85.848444 0.14374130E+04 0.42821134E+05 16.362921 12.742014 0.187892 1.975710 0.996319 41.326777 109.151195 0.485404 0.423571 -1.127679 -0.000000 0.000000 -0.000000 0.000000 0.092261 -0.000000 0.000000 0.229677 -0.348265 -0.116088 -0.089265 0.205353 20.585633 11.471149 -5.743459 0.000000 19.576161 -0.000000 30.709590 -0.000009 9 Zn 7.255200 0.000000 0.000000 1.078626 85.850525 0.14374535E+04 0.42822699E+05 16.363251 12.742259 0.187811 1.975685 0.996319 41.327068 109.152882 0.485395 0.423575 -1.127675 0.000000 0.000000 0.000000 0.000000 -0.145592 -0.000000 0.000000 0.045020 -0.348247 -0.116082 -0.089281 0.205363 20.586013 12.576252 6.381476 0.000000 18.471713 0.000000 30.710074 -0.000008 10 Zn -3.627600 6.283188 0.000000 1.078638 85.840738 0.14372790E+04 0.42816014E+05 16.361764 12.741268 0.187928 1.975727 0.996319 41.325752 109.145944 0.485429 0.423561 -1.127689 -0.000000 0.000000 -0.000000 0.000000 0.053331 0.000000 -0.000000 -0.274705 -0.348308 -0.116103 -0.089292 0.205394 20.584002 22.522193 -0.637844 0.000000 8.522928 -0.000000 30.706886 -0.000009 11 H -3.391080 10.085773 10.413005 0.123006 1.256105 0.10079150E+02 0.10348794E+03 1.866911 1.812647 -0.773646 2.513830 0.999407 3.354162 9.206494 0.487985 1.222457 -0.726407 0.002472 0.024340 -0.019315 0.031171 0.006125 0.004627 -0.004473 0.000133 0.006095 -0.010456 0.005053 0.005403 1.874682 1.529963 -0.042296 0.121570 2.198986 -0.375081 1.895096 0.000001 12 H -3.980203 9.085489 11.472917 0.107654 1.137453 0.86211189E+01 0.86038847E+02 1.792058 1.703367 -0.926400 2.427331 0.997843 3.591181 10.062466 0.486285 1.262072 -0.712996 -0.016421 -0.010957 0.018723 0.027208 0.005163 0.002380 -0.003672 0.003411 0.019109 -0.009804 0.002244 0.007559 1.840163 2.226682 0.415856 -0.396088 1.618177 -0.122308 1.675629 -0.000000 13 H 3.174876 10.460251 10.413005 0.123002 1.256091 0.10078979E+02 0.10348542E+03 1.866868 1.812607 -0.773659 2.513820 0.999407 3.354155 9.206345 0.488002 1.222425 -0.726414 0.019844 -0.014308 -0.019315 0.031170 -0.003003 -0.006190 -0.001776 -0.010671 0.006089 -0.010457 0.005050 0.005407 1.874638 2.068308 -0.268536 -0.385601 1.660553 0.082255 1.895052 0.000001 14 H 2.603166 11.470587 11.472917 0.107656 1.137441 0.86209924E+01 0.86037139E+02 1.792033 1.703345 -0.926406 2.427330 0.997843 3.591154 10.062314 0.486293 1.262057 -0.712999 -0.001279 0.019701 0.018723 0.027208 -0.001105 -0.004370 -0.000226 -0.010648 0.019110 -0.009804 0.002244 0.007560 1.840138 1.410145 0.055563 0.092121 2.434661 0.404168 1.675608 -0.000000 15 H 0.216205 4.586727 10.413005 0.123008 1.256085 0.10078952E+02 0.10348547E+03 1.866896 1.812633 -0.773630 2.513840 0.999407 3.354137 9.206424 0.487985 1.222463 -0.726406 -0.022314 -0.010032 -0.019314 0.031171 -0.003121 0.001557 0.006248 0.010537 0.006084 -0.010456 0.005050 0.005406 1.874666 1.995081 0.310839 0.264039 1.733839 0.292821 1.895079 0.000001 16 H 1.377037 4.576674 11.472917 0.107661 1.137394 0.86205425E+01 0.86031456E+02 1.791980 1.703298 -0.926378 2.427348 0.997843 3.591062 10.061960 0.486301 1.262054 -0.713000 0.017700 -0.008744 0.018723 0.027209 -0.004058 0.001989 0.003898 0.007236 0.019110 -0.009803 0.002243 0.007560 1.840081 2.130341 -0.471387 0.303947 1.714342 -0.281850 1.675560 -0.000000 17 H 10.646280 2.480602 10.413005 0.123006 1.256105 0.10079149E+02 0.10348793E+03 1.866910 1.812646 -0.773646 2.513830 0.999407 3.354162 9.206493 0.487985 1.222457 -0.726407 -0.002472 -0.024340 -0.019315 0.031171 0.006125 -0.004627 0.004473 0.000133 0.006095 -0.010456 0.005053 0.005403 1.874681 1.529963 -0.042296 -0.121570 2.198985 0.375081 1.895096 0.000001 18 H 11.235403 3.480886 11.472917 0.107654 1.137453 0.86211238E+01 0.86038905E+02 1.792058 1.703367 -0.926400 2.427331 0.997843 3.591182 10.062468 0.486285 1.262072 -0.712996 0.016421 0.010957 0.018723 0.027208 0.005163 -0.002380 0.003672 0.003411 0.019109 -0.009804 0.002244 0.007559 1.840163 2.226683 0.415856 0.396088 1.618177 0.122308 1.675629 -0.000000 19 H 4.080324 2.106124 10.413005 0.123002 1.256091 0.10078977E+02 0.10348539E+03 1.866867 1.812607 -0.773659 2.513820 0.999407 3.354155 9.206344 0.488002 1.222424 -0.726414 -0.019844 0.014308 -0.019315 0.031170 -0.003003 0.006190 0.001776 -0.010671 0.006089 -0.010457 0.005050 0.005407 1.874637 2.068307 -0.268536 0.385601 1.660553 -0.082255 1.895052 0.000001 20 H 4.652034 1.095788 11.472917 0.107656 1.137441 0.86209920E+01 0.86037136E+02 1.792034 1.703345 -0.926406 2.427330 0.997843 3.591154 10.062315 0.486293 1.262058 -0.712999 0.001279 -0.019701 0.018723 0.027208 -0.001105 0.004370 0.000226 -0.010648 0.019110 -0.009804 0.002244 0.007560 1.840138 1.410145 0.055563 -0.092121 2.434661 -0.404168 1.675608 -0.000000 21 H 7.038995 7.979648 10.413005 0.123008 1.256085 0.10078952E+02 0.10348547E+03 1.866896 1.812633 -0.773630 2.513840 0.999407 3.354137 9.206424 0.487985 1.222463 -0.726406 0.022314 0.010032 -0.019314 0.031171 -0.003121 -0.001557 -0.006248 0.010537 0.006084 -0.010456 0.005050 0.005406 1.874666 1.995081 0.310839 -0.264038 1.733839 -0.292821 1.895079 0.000001 22 H 5.878163 7.989701 11.472917 0.107661 1.137394 0.86205419E+01 0.86031444E+02 1.791980 1.703297 -0.926378 2.427348 0.997843 3.591062 10.061958 0.486302 1.262053 -0.713001 -0.017700 0.008744 0.018723 0.027209 -0.004058 -0.001989 -0.003898 0.007236 0.019110 -0.009803 0.002243 0.007560 1.840080 2.130340 -0.471387 -0.303947 1.714341 0.281850 1.675559 -0.000000 23 H 3.864120 2.480602 13.245745 0.123005 1.256125 0.10079366E+02 0.10349079E+03 1.866936 1.812670 -0.773663 2.513822 0.999407 3.354193 9.206629 0.487980 1.222463 -0.726406 0.002470 -0.024340 0.019314 0.031170 -0.006123 -0.004631 -0.004472 0.000136 0.006085 -0.010456 0.005051 0.005405 1.874707 1.529982 0.042299 -0.121574 2.199019 -0.375087 1.895121 0.000001 24 H 3.274997 3.480886 12.185833 0.107655 1.137428 0.86208643E+01 0.86035385E+02 1.792006 1.703322 -0.926395 2.427334 0.997843 3.591120 10.062132 0.486302 1.262042 -0.713003 -0.016422 0.010957 -0.018723 0.027208 -0.005163 -0.002381 -0.003672 0.003411 0.019109 -0.009803 0.002244 0.007559 1.840108 2.226608 -0.415837 0.396072 1.618133 -0.122304 1.675585 -0.000000 25 H 10.430076 2.106124 13.245745 0.123001 1.256124 0.10079333E+02 0.10349022E+03 1.866922 1.812657 -0.773653 2.513823 0.999407 3.354193 9.206576 0.487986 1.222449 -0.726409 0.019842 0.014310 0.019315 0.031170 0.003005 0.006187 -0.001771 -0.010675 0.006095 -0.010456 0.005053 0.005403 1.874693 2.068373 0.268550 0.385618 1.660599 0.082257 1.895108 0.000001 26 H 9.858366 1.095788 12.185833 0.107655 1.137451 0.86211022E+01 0.86038712E+02 1.792063 1.703371 -0.926399 2.427333 0.997843 3.591181 10.062496 0.486282 1.262080 -0.712994 -0.001280 -0.019701 -0.018723 0.027209 0.001105 0.004370 -0.000226 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0.86038708E+02 1.792064 1.703371 -0.926399 2.427333 0.997843 3.591181 10.062498 0.486282 1.262081 -0.712994 0.001280 0.019701 -0.018723 0.027209 0.001105 -0.004370 0.000226 -0.010649 0.019109 -0.009804 0.002245 0.007559 1.840170 1.410165 -0.055563 0.092123 2.434709 -0.404180 1.675636 -0.000000 33 H -0.216205 4.586727 13.245745 0.123009 1.256033 0.10078391E+02 0.10347793E+03 1.866817 1.812560 -0.773619 2.513846 0.999407 3.354070 9.206064 0.488005 1.222432 -0.726413 0.022315 -0.010032 0.019315 0.031171 0.003119 0.001557 -0.006249 0.010536 0.006087 -0.010457 0.005050 0.005407 1.874586 1.994992 -0.310817 0.264024 1.733766 -0.292802 1.895000 0.000001 34 H -1.377037 4.576674 12.185833 0.107660 1.137410 0.86206972E+01 0.86033465E+02 1.792002 1.703318 -0.926391 2.427341 0.997843 3.591098 10.062118 0.486296 1.262060 -0.712999 -0.017700 -0.008743 -0.018723 0.027208 0.004058 0.001989 -0.003898 0.007237 0.019110 -0.009804 0.002244 0.007560 1.840104 2.130370 0.471398 0.303950 1.714366 0.281854 1.675577 -0.000000 35 H 10.646280 2.480602 5.359495 0.123007 1.256104 0.10079140E+02 0.10348781E+03 1.866909 1.812645 -0.773645 2.513830 0.999407 3.354161 9.206490 0.487985 1.222457 -0.726407 -0.002472 -0.024340 0.019315 0.031171 0.006125 0.004627 -0.004473 0.000133 0.006095 -0.010456 0.005053 0.005403 1.874680 1.529962 -0.042296 0.121570 2.198984 -0.375081 1.895095 0.000001 36 H 11.235403 3.480886 4.299584 0.107654 1.137453 0.86211180E+01 0.86038840E+02 1.792058 1.703367 -0.926400 2.427331 0.997843 3.591182 10.062470 0.486285 1.262072 -0.712996 0.016421 0.010957 -0.018723 0.027208 0.005163 0.002380 -0.003672 0.003411 0.019109 -0.009804 0.002244 0.007559 1.840163 2.226683 0.415856 -0.396088 1.618177 -0.122308 1.675629 -0.000000 37 H 4.080324 2.106124 5.359495 0.123002 1.256090 0.10078966E+02 0.10348526E+03 1.866867 1.812606 -0.773658 2.513821 0.999407 3.354153 9.206339 0.488002 1.222425 -0.726414 -0.019844 0.014308 0.019315 0.031170 -0.003003 -0.006190 -0.001776 -0.010671 0.006089 -0.010457 0.005050 0.005407 1.874637 2.068307 -0.268536 -0.385601 1.660552 0.082255 1.895052 0.000001 38 H 4.652034 1.095788 4.299584 0.107656 1.137441 0.86209880E+01 0.86037090E+02 1.792033 1.703345 -0.926406 2.427330 0.997843 3.591154 10.062316 0.486293 1.262058 -0.712999 0.001279 -0.019701 -0.018723 0.027208 -0.001105 -0.004370 -0.000226 -0.010648 0.019110 -0.009804 0.002244 0.007560 1.840138 1.410145 0.055563 0.092120 2.434661 0.404168 1.675607 -0.000000 39 H 7.038995 7.979648 5.359495 0.123009 1.256084 0.10078943E+02 0.10348535E+03 1.866895 1.812632 -0.773629 2.513841 0.999407 3.354136 9.206421 0.487985 1.222463 -0.726406 0.022314 0.010032 0.019314 0.031171 -0.003121 0.001557 0.006248 0.010537 0.006084 -0.010456 0.005050 0.005406 1.874665 1.995080 0.310839 0.264039 1.733838 0.292821 1.895078 0.000001 40 H 5.878163 7.989701 4.299584 0.107661 1.137394 0.86205424E+01 0.86031453E+02 1.791980 1.703298 -0.926378 2.427348 0.997843 3.591063 10.061962 0.486302 1.262053 -0.713000 -0.017700 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-0.773658 2.513821 0.999407 3.354153 9.206340 0.488002 1.222425 -0.726414 0.019844 -0.014309 0.019315 0.031170 -0.003003 0.006190 0.001776 -0.010671 0.006089 -0.010457 0.005050 0.005407 1.874637 2.068307 -0.268536 0.385601 1.660552 -0.082255 1.895051 0.000001 44 H 2.603166 11.470587 4.299584 0.107656 1.137441 0.86209877E+01 0.86037087E+02 1.792034 1.703345 -0.926406 2.427330 0.997843 3.591154 10.062317 0.486293 1.262058 -0.712999 -0.001279 0.019701 -0.018723 0.027208 -0.001105 0.004370 0.000226 -0.010648 0.019110 -0.009804 0.002244 0.007560 1.840138 1.410145 0.055563 -0.092120 2.434662 -0.404168 1.675608 -0.000000 45 H 0.216205 4.586727 5.359495 0.123009 1.256084 0.10078940E+02 0.10348531E+03 1.866895 1.812632 -0.773629 2.513841 0.999407 3.354135 9.206419 0.487985 1.222463 -0.726406 -0.022314 -0.010032 0.019314 0.031171 -0.003121 -0.001557 -0.006248 0.010537 0.006084 -0.010456 0.005050 0.005406 1.874665 1.995080 0.310839 -0.264039 1.733838 -0.292821 1.895078 0.000001 46 H 1.377037 4.576674 4.299584 0.107661 1.137394 0.86205385E+01 0.86031409E+02 1.791980 1.703298 -0.926378 2.427348 0.997843 3.591062 10.061961 0.486301 1.262054 -0.713000 0.017700 -0.008744 -0.018723 0.027209 -0.004058 -0.001989 -0.003898 0.007236 0.019110 -0.009803 0.002243 0.007560 1.840081 2.130341 -0.471387 -0.303947 1.714342 0.281850 1.675559 -0.000000 47 H 3.391080 10.085773 2.526755 0.123006 1.256124 0.10079350E+02 0.10349059E+03 1.866934 1.812669 -0.773662 2.513822 0.999407 3.354191 9.206622 0.487980 1.222463 -0.726406 -0.002470 0.024340 -0.019314 0.031170 -0.006123 -0.004631 -0.004472 0.000136 0.006085 -0.010456 0.005051 0.005405 1.874706 1.529981 0.042299 -0.121574 2.199017 -0.375087 1.895119 0.000001 48 H 3.980203 9.085489 3.586666 0.107655 1.137427 0.86208559E+01 0.86035293E+02 1.792007 1.703322 -0.926395 2.427334 0.997843 3.591119 10.062133 0.486301 1.262044 -0.713002 0.016422 -0.010957 0.018723 0.027208 -0.005163 -0.002381 -0.003672 0.003411 0.019109 -0.009803 0.002244 0.007559 1.840109 2.226608 -0.415837 0.396072 1.618133 -0.122304 1.675584 -0.000000 49 H -3.174876 10.460251 2.526755 0.123002 1.256123 0.10079325E+02 0.10349012E+03 1.866922 1.812657 -0.773652 2.513823 0.999407 3.354191 9.206573 0.487986 1.222450 -0.726408 -0.019842 -0.014310 -0.019315 0.031170 0.003005 0.006187 -0.001771 -0.010675 0.006095 -0.010456 0.005053 0.005403 1.874693 2.068373 0.268550 0.385618 1.660599 0.082258 1.895108 0.000001 50 H -2.603166 11.470587 3.586666 0.107655 1.137451 0.86210960E+01 0.86038645E+02 1.792064 1.703371 -0.926399 2.427333 0.997843 3.591181 10.062499 0.486281 1.262081 -0.712994 0.001280 0.019701 0.018723 0.027209 0.001105 0.004370 -0.000226 -0.010649 0.019109 -0.009804 0.002245 0.007559 1.840170 1.410165 -0.055563 -0.092123 2.434709 0.404180 1.675635 -0.000000 51 H -0.216205 4.586727 2.526755 0.123010 1.256033 0.10078386E+02 0.10347786E+03 1.866815 1.812559 -0.773618 2.513846 0.999407 3.354070 9.206062 0.488006 1.222432 -0.726413 0.022315 -0.010032 -0.019315 0.031171 0.003119 -0.001557 0.006249 0.010536 0.006087 -0.010457 0.005050 0.005407 1.874585 1.994991 -0.310817 -0.264024 1.733765 0.292802 1.894999 0.000001 52 H -1.377037 4.576674 3.586666 0.107660 1.137409 0.86206928E+01 0.86033416E+02 1.792002 1.703318 -0.926391 2.427341 0.997843 3.591098 10.062120 0.486296 1.262061 -0.712999 -0.017700 -0.008743 0.018723 0.027208 0.004058 -0.001989 0.003898 0.007237 0.019110 -0.009804 0.002244 0.007560 1.840104 2.130371 0.471398 -0.303950 1.714366 -0.281854 1.675577 -0.000000 53 H 3.864120 2.480602 2.526755 0.123006 1.256124 0.10079353E+02 0.10349062E+03 1.866935 1.812669 -0.773662 2.513822 0.999407 3.354191 9.206623 0.487980 1.222463 -0.726406 0.002470 -0.024340 -0.019314 0.031170 -0.006123 0.004631 0.004472 0.000136 0.006085 -0.010456 0.005051 0.005405 1.874706 1.529981 0.042299 0.121574 2.199018 0.375087 1.895119 0.000001 54 H 3.274997 3.480886 3.586666 0.107655 1.137427 0.86208546E+01 0.86035276E+02 1.792007 1.703322 -0.926395 2.427334 0.997843 3.591119 10.062133 0.486301 1.262044 -0.713002 -0.016422 0.010957 0.018723 0.027208 -0.005163 0.002381 0.003672 0.003411 0.019109 -0.009803 0.002244 0.007559 1.840108 2.226608 -0.415837 -0.396072 1.618133 0.122304 1.675584 -0.000000 55 H 10.430076 2.106124 2.526755 0.123002 1.256123 0.10079323E+02 0.10349011E+03 1.866922 1.812657 -0.773652 2.513823 0.999407 3.354191 9.206573 0.487986 1.222450 -0.726408 0.019842 0.014310 -0.019315 0.031170 0.003005 -0.006187 0.001771 -0.010675 0.006095 -0.010456 0.005053 0.005403 1.874693 2.068372 0.268550 -0.385618 1.660599 -0.082258 1.895108 0.000001 56 H 9.858366 1.095788 3.586666 0.107655 1.137451 0.86210960E+01 0.86038645E+02 1.792064 1.703371 -0.926399 2.427333 0.997843 3.591181 10.062499 0.486281 1.262081 -0.712994 -0.001280 -0.019701 0.018723 0.027209 0.001105 -0.004370 0.000226 -0.010649 0.019109 -0.009804 0.002245 0.007559 1.840170 1.410165 -0.055563 0.092123 2.434709 -0.404180 1.675635 -0.000000 57 H 7.471405 7.979648 2.526755 0.123010 1.256032 0.10078381E+02 0.10347780E+03 1.866815 1.812559 -0.773618 2.513846 0.999407 3.354069 9.206060 0.488006 1.222432 -0.726413 -0.022315 0.010032 -0.019315 0.031171 0.003119 0.001557 -0.006249 0.010536 0.006087 -0.010457 0.005050 0.005407 1.874585 1.994991 -0.310817 0.264024 1.733764 -0.292802 1.894998 0.000001 58 H 8.632237 7.989701 3.586666 0.107660 1.137409 0.86206918E+01 0.86033402E+02 1.792002 1.703317 -0.926391 2.427341 0.997843 3.591098 10.062119 0.486296 1.262061 -0.712999 0.017700 0.008743 0.018723 0.027208 0.004058 0.001989 -0.003898 0.007237 0.019110 -0.009804 0.002244 0.007560 1.840104 2.130370 0.471398 0.303950 1.714366 0.281854 1.675576 -0.000000 59 C -2.801958 8.168144 10.094400 0.671676 21.207726 0.22878599E+03 0.46322440E+04 7.120257 5.414838 -0.002395 2.076728 0.999466 21.079678 58.311453 0.629465 0.480588 -1.015431 0.011564 -0.034666 -0.041132 0.055021 0.035868 -0.049952 -0.080945 -0.061772 0.077832 -0.071121 -0.053877 0.124997 8.300304 8.809410 0.859992 2.666027 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0.10443465E+05 8.398514 6.667334 -0.098702 2.050610 0.999171 24.276832 63.225847 0.719290 0.368677 -1.127726 0.202348 -0.116827 -0.000001 0.233652 0.021455 -0.072756 -0.126015 -0.024782 0.135994 -0.123385 -0.047442 0.170827 9.933475 8.315118 1.838642 -3.162822 10.438366 -5.478234 11.046942 -0.000003 159 O 5.111651 2.951213 11.829375 -0.218781 33.118603 0.45216021E+03 0.10443566E+05 8.398575 6.667378 -0.098703 2.050610 0.999171 24.276897 63.226267 0.719284 0.368680 -1.127723 -0.202348 -0.116827 0.000001 0.233652 -0.021456 -0.072756 0.126015 -0.024781 0.135989 -0.123385 -0.047441 0.170826 9.933549 8.315154 -1.838670 -3.162859 10.438444 5.478275 11.047051 -0.000003 160 O 7.255200 6.663949 11.829375 -0.218818 33.120458 0.45219167E+03 0.10444472E+05 8.398813 6.667551 -0.098438 2.050658 0.999171 24.277892 63.229362 0.719285 0.368673 -1.127729 0.000000 0.233676 0.000000 0.233676 -0.000001 0.145495 0.000000 0.049616 0.136052 -0.123349 -0.047484 0.170832 9.933835 11.500238 0.000005 6.325913 7.253963 -0.000011 11.047306 -0.000003 161 O 9.398749 2.951213 3.943125 -0.218781 33.118403 0.45215690E+03 0.10443462E+05 8.398514 6.667333 -0.098702 2.050610 0.999171 24.276829 63.225839 0.719290 0.368677 -1.127726 0.202348 -0.116827 0.000001 0.233652 0.021455 0.072756 0.126015 -0.024782 0.135994 -0.123386 -0.047442 0.170827 9.933476 8.315118 1.838643 3.162822 10.438366 5.478235 11.046943 -0.000003 162 O 5.111651 2.951213 3.943125 -0.218781 33.118599 0.45216008E+03 0.10443562E+05 8.398575 6.667378 -0.098704 2.050610 0.999171 24.276893 63.226258 0.719284 0.368680 -1.127723 -0.202348 -0.116827 -0.000001 0.233652 -0.021456 0.072756 -0.126015 -0.024781 0.135989 -0.123385 -0.047441 0.170826 9.933550 8.315154 -1.838670 3.162860 10.438445 -5.478277 11.047052 -0.000003 163 O 7.255200 6.663949 3.943125 -0.218818 33.120456 0.45219156E+03 0.10444469E+05 8.398813 6.667551 -0.098438 2.050658 0.999171 24.277889 63.229354 0.719285 0.368673 -1.127729 0.000000 0.233676 -0.000000 0.233676 -0.000001 -0.145495 -0.000000 0.049616 0.136052 -0.123349 -0.047483 0.170832 9.933836 11.500239 0.000005 -6.325914 7.253962 0.000011 11.047307 -0.000003 164 O -2.143549 9.615162 3.943125 -0.218781 33.118403 0.45215690E+03 0.10443462E+05 8.398514 6.667333 -0.098702 2.050610 0.999171 24.276829 63.225838 0.719291 0.368677 -1.127726 -0.202348 0.116827 0.000001 0.233652 0.021455 -0.072756 -0.126015 -0.024782 0.135994 -0.123386 -0.047442 0.170827 9.933476 8.315118 1.838642 -3.162822 10.438366 -5.478235 11.046943 -0.000003 165 O 2.143549 9.615162 3.943125 -0.218781 33.118599 0.45216007E+03 0.10443562E+05 8.398575 6.667377 -0.098703 2.050610 0.999171 24.276893 63.226256 0.719284 0.368680 -1.127723 0.202348 0.116827 -0.000001 0.233652 -0.021456 -0.072756 0.126015 -0.024781 0.135989 -0.123385 -0.047441 0.170826 9.933550 8.315154 -1.838670 -3.162860 10.438444 5.478276 11.047051 -0.000003 166 O 0.000000 5.902426 3.943125 -0.218818 33.120456 0.45219157E+03 0.10444470E+05 8.398813 6.667551 -0.098438 2.050658 0.999171 24.277889 63.229356 0.719284 0.368673 -1.127729 -0.000000 -0.233676 -0.000000 0.233676 -0.000001 0.145495 0.000000 0.049616 0.136052 -0.123349 -0.047483 0.170832 9.933836 11.500239 0.000005 6.325914 7.253963 -0.000011 11.047307 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000406 The total net atomic charge of the unit cell is 0.000006 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= 119988 The rms potential error without charges in kcal/mol is= 6.47850 The rms potential error with partial charges in kcal/mol is= 0.92040 The RRMSE value at monopole order= 0.14207 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.89621 The RRMSE value at monopole order with cloud penetration is= 0.13834 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.02409 The RRMSE value at dipole order= 0.15808 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.00189 The RRMSE value at dipole order with cloud penetration= 0.15465 ****************************************************** 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.