190 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 15.014400 0.000000 0.000000 }, { -7.507200 13.002852 0.000000 }, { 0.000000 0.000000 15.616500 }] Yb 7.507200 4.334371 3.904125 1.092627 Yb -0.000000 8.668481 3.904125 1.092628 Yb -0.000000 8.668481 11.712375 1.092627 Yb 7.507200 4.334371 11.712375 1.092628 Co 7.507200 0.000000 7.808250 1.103896 Co 3.753600 6.501426 7.808250 1.101550 Co -3.753600 6.501426 7.808250 1.100668 Co 7.507200 0.000000 0.000000 1.099569 Co -3.753600 6.501426 0.000000 1.100618 Co 3.753600 6.501426 0.000000 1.101092 H 11.115160 0.715157 5.415802 0.129957 H 2.568964 3.019262 5.415802 0.129972 H 8.837476 9.268433 5.415802 0.129985 H -3.607960 12.287695 5.415802 0.129957 H 4.938236 9.983590 5.415802 0.129973 H -1.330276 3.734419 5.415802 0.129986 H 3.607960 12.287695 2.392448 0.129961 H -4.938236 9.983590 2.392448 0.129943 H 1.330276 3.734419 2.392448 0.129966 H 3.899240 0.715157 2.392448 0.129962 H 12.445436 3.019262 2.392448 0.129944 H 6.176924 9.268433 2.392448 0.129967 H -3.607960 12.287695 10.200698 0.129958 H 4.938236 9.983590 10.200698 0.129973 H -1.330276 3.734419 10.200698 0.129986 H 11.115160 0.715157 10.200698 0.129958 H 2.568964 3.019262 10.200698 0.129973 H 8.837476 9.268433 10.200698 0.129987 H 3.899240 0.715157 13.224052 0.129963 H 12.445436 3.019262 13.224052 0.129944 H 6.176924 9.268433 13.224052 0.129967 H 3.607960 12.287695 13.224052 0.129964 H -4.938236 9.983590 13.224052 0.129945 H 1.330276 3.734419 13.224052 0.129968 H 12.798275 1.279481 3.904125 0.095963 H 2.216125 1.279481 3.904125 0.095987 H 7.507200 10.443891 3.904125 0.095993 H -5.291075 11.723371 3.904125 0.095966 H 5.291075 11.723371 3.904125 0.095991 H -0.000000 2.558961 3.904125 0.095996 H -5.291075 11.723371 11.712375 0.095963 H 5.291075 11.723371 11.712375 0.095987 H -0.000000 2.558961 11.712375 0.095993 H 12.798275 1.279481 11.712375 0.095966 H 2.216125 1.279481 11.712375 0.095991 H 7.507200 10.443891 11.712375 0.095996 C 10.990541 1.399107 4.798950 -0.144593 C 9.807406 2.101261 4.745854 0.136810 C 8.635532 1.800895 5.642241 0.574561 C 3.223592 2.785211 4.798950 -0.144623 C 4.423242 3.458759 4.745854 0.136887 C 4.749055 4.623814 5.642241 0.574383 C 8.307468 8.818534 4.798950 -0.144605 C 8.290952 7.442832 4.745854 0.136894 C 9.137013 6.578143 5.642241 0.574322 C -3.483341 11.603745 4.798950 -0.144594 C -2.300206 10.901591 4.745854 0.136809 C -1.128332 11.201957 5.642241 0.574561 C 4.283608 10.217641 4.798950 -0.144623 C 3.083958 9.544093 4.745854 0.136887 C 2.758145 8.379038 5.642241 0.574383 C -0.800268 4.184318 4.798950 -0.144605 C -0.783752 5.560020 4.745854 0.136894 C -1.629813 6.424709 5.642241 0.574322 C 3.483341 11.603745 3.009300 -0.144635 C 2.300206 10.901591 3.062396 0.136950 C 1.128332 11.201957 2.166009 0.574254 C -4.283608 10.217641 3.009300 -0.144659 C -3.083958 9.544093 3.062396 0.136898 C -2.758145 8.379038 2.166009 0.574352 C 0.800268 4.184318 3.009300 -0.144616 C 0.783752 5.560020 3.062396 0.136841 C 1.629813 6.424709 2.166009 0.574371 C 4.023859 1.399107 3.009300 -0.144636 C 5.206994 2.101261 3.062396 0.136950 C 6.378868 1.800895 2.166009 0.574254 C 11.790808 2.785211 3.009300 -0.144659 C 10.591158 3.458759 3.062396 0.136895 C 10.265345 4.623814 2.166009 0.574356 C 6.706932 8.818534 3.009300 -0.144617 C 6.723448 7.442832 3.062396 0.136841 C 5.877387 6.578143 2.166009 0.574370 C -3.483341 11.603745 10.817550 -0.144594 C -2.300206 10.901591 10.870646 0.136810 C -1.128332 11.201957 9.974259 0.574561 C 4.283608 10.217641 10.817550 -0.144623 C 3.083958 9.544093 10.870646 0.136887 C 2.758145 8.379038 9.974259 0.574383 C -0.800268 4.184318 10.817550 -0.144606 C -0.783752 5.560020 10.870646 0.136894 C -1.629813 6.424709 9.974259 0.574322 C 10.990541 1.399107 10.817550 -0.144595 C 9.807406 2.101261 10.870646 0.136809 C 8.635532 1.800895 9.974259 0.574561 C 3.223592 2.785211 10.817550 -0.144623 C 4.423242 3.458759 10.870646 0.136888 C 4.749055 4.623814 9.974259 0.574383 C 8.307468 8.818534 10.817550 -0.144606 C 8.290952 7.442832 10.870646 0.136894 C 9.137013 6.578143 9.974259 0.574322 C 4.023859 1.399107 12.607200 -0.144636 C 5.206994 2.101261 12.554104 0.136950 C 6.378868 1.800895 13.450491 0.574254 C 11.790808 2.785211 12.607200 -0.144659 C 10.591158 3.458759 12.554104 0.136898 C 10.265345 4.623814 13.450491 0.574353 C 6.706932 8.818534 12.607200 -0.144617 C 6.723448 7.442832 12.554104 0.136841 C 5.877387 6.578143 13.450491 0.574370 C 3.483341 11.603745 12.607200 -0.144636 C 2.300206 10.901591 12.554104 0.136950 C 1.128332 11.201957 13.450491 0.574254 C -4.283608 10.217641 12.607200 -0.144659 C -3.083958 9.544093 12.554104 0.136896 C -2.758145 8.379038 13.450491 0.574356 C 0.800268 4.184318 12.607200 -0.144618 C 0.783752 5.560020 12.554104 0.136842 C 1.629813 6.424709 13.450491 0.574369 C 11.992001 1.744983 3.904125 -0.053155 C 3.022399 1.744983 3.904125 -0.053097 C 7.507200 9.512887 3.904125 -0.053091 C -4.484801 11.257869 3.904125 -0.053157 C 4.484801 11.257869 3.904125 -0.053098 C -0.000000 3.489965 3.904125 -0.053092 C -4.484801 11.257869 11.712375 -0.053155 C 4.484801 11.257869 11.712375 -0.053096 C -0.000000 3.489965 11.712375 -0.053091 C 11.992001 1.744983 11.712375 -0.053157 C 3.022399 1.744983 11.712375 -0.053098 C 7.507200 9.512887 11.712375 -0.053092 N 9.609216 3.120684 3.904125 -0.243951 N 5.405184 3.120684 3.904125 -0.243932 N 7.507200 6.761483 3.904125 -0.243736 N -2.102016 9.882168 3.904125 -0.243951 N 2.102016 9.882168 3.904125 -0.243932 N 0.000000 6.241369 3.904125 -0.243734 N -2.102016 9.882168 11.712375 -0.243952 N 2.102016 9.882168 11.712375 -0.243932 N 0.000000 6.241369 11.712375 -0.243736 N 9.609216 3.120684 11.712375 -0.243951 N 5.405184 3.120684 11.712375 -0.243932 N 7.507200 6.761483 11.712375 -0.243734 O 7.648335 2.595369 5.550104 -0.522580 O 8.734627 0.812678 6.377779 -0.531756 O 5.930688 5.081515 5.550104 -0.522666 O 3.843686 5.032104 6.377779 -0.530991 O 8.942577 5.325968 5.550104 -0.522675 O 9.943286 7.158070 6.377779 -0.530700 O -0.141135 10.407483 5.550104 -0.522580 O -1.227427 12.190174 6.377779 -0.531756 O 1.576512 7.921337 5.550104 -0.522669 O 3.663514 7.970748 6.377779 -0.530992 O -1.435377 7.676884 5.550104 -0.522673 O -2.436086 5.844782 6.377779 -0.530700 O 0.141135 10.407483 2.258146 -0.522735 O 1.227427 12.190174 1.430471 -0.530307 O -1.576512 7.921337 2.258146 -0.522689 O -3.663514 7.970748 1.430471 -0.530670 O 1.435377 7.676884 2.258146 -0.522558 O 2.436086 5.844782 1.430471 -0.530715 O 7.366065 2.595369 2.258146 -0.522738 O 6.279773 0.812678 1.430471 -0.530307 O 9.083712 5.081515 2.258146 -0.522675 O 11.170714 5.032104 1.430471 -0.530666 O 6.071823 5.325968 2.258146 -0.522562 O 5.071114 7.158070 1.430471 -0.530716 O -0.141135 10.407483 10.066396 -0.522580 O -1.227427 12.190174 9.238721 -0.531756 O 1.576512 7.921337 10.066396 -0.522666 O 3.663514 7.970748 9.238721 -0.530991 O -1.435377 7.676884 10.066396 -0.522675 O -2.436086 5.844782 9.238721 -0.530700 O 7.648335 2.595369 10.066396 -0.522580 O 8.734627 0.812678 9.238721 -0.531756 O 5.930688 5.081515 10.066396 -0.522669 O 3.843686 5.032104 9.238721 -0.530992 O 8.942577 5.325968 10.066396 -0.522673 O 9.943286 7.158070 9.238721 -0.530700 O 7.366065 2.595369 13.358354 -0.522735 O 6.279773 0.812678 14.186029 -0.530307 O 9.083712 5.081515 13.358354 -0.522689 O 11.170714 5.032104 14.186029 -0.530670 O 6.071823 5.325968 13.358354 -0.522558 O 5.071114 7.158070 14.186029 -0.530716 O 0.141135 10.407483 13.358354 -0.522738 O 1.227427 12.190174 14.186029 -0.530307 O -1.576512 7.921337 13.358354 -0.522675 O -3.663514 7.970748 14.186029 -0.530666 O 1.435377 7.676884 13.358354 -0.522562 O 2.436086 5.844782 14.186029 -0.530717 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 Yb 7.507200 4.334371 3.904125 1.092627 139.565853 0.32604629E+04 0.11689327E+06 22.050852 19.087682 0.551114 1.863506 0.999451 87.340749 237.408241 0.407697 0.419043 -1.153037 0.000009 -0.000270 -0.000001 0.000270 0.000003 0.000012 -0.000019 0.000166 0.598360 -0.099810 -0.099644 0.199453 24.367053 27.425880 0.000761 -0.000196 27.425452 0.001714 18.249826 0.001599 2 Yb -0.000000 8.668481 3.904125 1.092628 139.565769 0.32604590E+04 0.11689309E+06 22.050845 19.087671 0.551114 1.863506 0.999451 87.340725 237.408152 0.407697 0.419043 -1.153037 -0.000011 0.000269 -0.000002 0.000269 0.000003 -0.000013 0.000019 0.000166 0.598361 -0.099810 -0.099644 0.199454 24.367051 27.425919 0.000792 0.000270 27.425400 -0.001698 18.249835 0.001599 3 Yb -0.000000 8.668481 11.712375 1.092627 139.565858 0.32604631E+04 0.11689328E+06 22.050853 19.087682 0.551114 1.863506 0.999451 87.340752 237.408254 0.407697 0.419043 -1.153037 -0.000009 0.000270 0.000001 0.000270 0.000003 0.000012 -0.000019 0.000166 0.598360 -0.099810 -0.099644 0.199453 24.367053 27.425880 0.000760 -0.000196 27.425453 0.001714 18.249827 0.001599 4 Yb 7.507200 4.334371 11.712375 1.092628 139.565767 0.32604589E+04 0.11689309E+06 22.050845 19.087671 0.551114 1.863506 0.999451 87.340726 237.408156 0.407697 0.419043 -1.153037 0.000011 -0.000269 0.000002 0.000269 0.000003 -0.000013 0.000019 0.000166 0.598361 -0.099810 -0.099644 0.199454 24.367051 27.425918 0.000791 0.000270 27.425400 -0.001698 18.249835 0.001599 5 Co 7.507200 0.000000 7.808250 1.103896 112.305991 0.18826264E+04 0.59125994E+05 17.827438 13.319775 0.439909 2.044722 0.995702 42.797026 110.639808 0.551862 0.353395 -1.197319 0.000000 -0.000000 0.000000 0.000000 -0.046098 -0.000000 -0.000001 0.278757 -0.137004 -0.123970 -0.045668 0.169638 22.878471 14.138624 8.210474 0.000004 21.408626 0.000007 33.088165 2.637323 6 Co 3.753600 6.501426 7.808250 1.101550 112.583638 0.18880412E+04 0.59340664E+05 17.856547 13.339459 0.439493 2.043937 0.995731 42.847906 110.825332 0.551403 0.353424 -1.197254 -0.000000 0.000000 -0.000000 0.000000 0.141150 -0.000021 0.000004 -0.067008 -0.141435 -0.121499 -0.047145 0.168644 22.918078 12.502192 -7.267753 0.000012 23.103791 -0.000013 33.148249 2.624221 7 Co -3.753600 6.501426 7.808250 1.100668 112.722285 0.18907379E+04 0.59447434E+05 17.870632 13.348904 0.439562 2.043605 0.995748 42.874445 110.919421 0.551205 0.353420 -1.197241 -0.000000 -0.000000 -0.000000 0.000000 -0.100978 -0.000005 -0.000005 -0.207037 -0.143694 -0.120663 -0.047898 0.168561 22.937206 26.769591 -0.956948 0.000005 8.864624 0.000001 33.177403 2.621025 8 Co 7.507200 0.000000 0.000000 1.099569 112.831076 0.18929556E+04 0.59535174E+05 17.881590 13.356700 0.439283 2.043264 0.995759 42.896095 110.995688 0.551041 0.353418 -1.197231 0.000000 0.000000 0.000000 0.000000 0.037572 -0.000005 -0.000015 0.276832 -0.146634 -0.118986 -0.048878 0.167864 22.951369 14.177327 -8.236727 -0.000006 21.479113 0.000008 33.197665 2.614575 9 Co -3.753600 6.501426 0.000000 1.100618 112.695682 0.18902484E+04 0.59429367E+05 17.870130 13.349014 0.438786 2.043454 0.995747 42.863460 110.895644 0.551078 0.353517 -1.197135 -0.000000 -0.000000 -0.000000 0.000000 -0.139942 -0.000126 -0.000025 -0.068981 -0.142905 -0.120312 -0.047635 0.167947 22.935793 12.511818 7.274219 0.000055 23.121093 0.000064 33.174469 2.619597 10 Co 3.753600 6.501426 0.000000 1.101092 112.604323 0.18885368E+04 0.59361714E+05 17.861043 13.343252 0.438666 2.043644 0.995734 42.845949 110.834999 0.551183 0.353532 -1.197130 -0.000000 0.000000 -0.000000 0.000000 0.099448 -0.000016 0.000018 -0.211665 -0.140532 -0.121803 -0.046844 0.168647 22.923071 26.753915 0.956679 0.000011 8.860604 -0.000004 33.154694 2.621208 11 H 11.115160 0.715157 5.415802 0.129957 1.142905 0.84252553E+01 0.82812072E+02 1.728213 1.639395 -1.082008 2.372379 0.997390 3.330940 8.979431 0.520931 1.196232 -0.729507 0.004205 -0.025664 0.025769 0.036611 -0.005287 0.001641 -0.013163 0.002813 0.003863 -0.014236 -0.000308 0.014544 1.758046 1.464757 -0.091228 0.002900 2.035511 -0.428111 1.773869 -0.000054 12 H 2.568964 3.019262 5.415802 0.129972 1.142768 0.84240084E+01 0.82796845E+02 1.728089 1.639286 -1.081988 2.372412 0.997391 3.330735 8.978750 0.520942 1.196249 -0.729504 -0.024336 0.009188 0.025771 0.036617 0.003858 -0.012227 0.005158 0.007742 0.003869 -0.014236 -0.000313 0.014549 1.757918 1.971677 -0.201503 -0.372157 1.528338 0.211516 1.773738 -0.000047 13 H 8.837476 9.268433 5.415802 0.129985 1.142729 0.84236723E+01 0.82792897E+02 1.728068 1.639269 -1.081969 2.372431 0.997391 3.330661 8.978580 0.520936 1.196272 -0.729499 0.020129 0.016483 0.025770 0.036620 0.001424 0.010580 0.008010 -0.010543 0.003873 -0.014234 -0.000314 0.014548 1.757893 1.813653 0.292714 0.369250 1.686310 0.216533 1.773716 -0.000041 14 H -3.607960 12.287695 5.415802 0.129957 1.142905 0.84252567E+01 0.82812090E+02 1.728213 1.639395 -1.082008 2.372379 0.997390 3.330941 8.979434 0.520931 1.196232 -0.729507 -0.004205 0.025664 0.025768 0.036611 -0.005287 -0.001641 0.013163 0.002813 0.003863 -0.014236 -0.000308 0.014544 1.758046 1.464757 -0.091228 -0.002900 2.035511 0.428111 1.773869 -0.000054 15 H 4.938236 9.983590 5.415802 0.129973 1.142767 0.84239998E+01 0.82796734E+02 1.728087 1.639284 -1.081988 2.372412 0.997391 3.330734 8.978744 0.520943 1.196248 -0.729504 0.024336 -0.009188 0.025771 0.036617 0.003858 0.012227 -0.005158 0.007742 0.003869 -0.014236 -0.000313 0.014549 1.757916 1.971674 -0.201502 0.372156 1.528337 -0.211516 1.773736 -0.000047 16 H -1.330276 3.734419 5.415802 0.129986 1.142728 0.84236624E+01 0.82792772E+02 1.728067 1.639267 -1.081968 2.372432 0.997391 3.330659 8.978572 0.520936 1.196272 -0.729499 -0.020129 -0.016483 0.025770 0.036620 0.001424 -0.010580 -0.008010 -0.010543 0.003873 -0.014234 -0.000314 0.014548 1.757891 1.813651 0.292714 -0.369250 1.686308 -0.216532 1.773715 -0.000041 17 H 3.607960 12.287695 2.392448 0.129961 1.142791 0.84242883E+01 0.82800957E+02 1.728180 1.639368 -1.082016 2.372408 0.997391 3.330790 8.979211 0.520898 1.196330 -0.729486 0.004215 0.025678 -0.025769 0.036622 0.005275 -0.001645 -0.013171 0.002803 0.003871 -0.014235 -0.000314 0.014549 1.758010 1.464736 0.091227 -0.002898 2.035466 -0.428089 1.773828 -0.000084 18 H -4.938236 9.983590 2.392448 0.129943 1.142913 0.84254222E+01 0.82814812E+02 1.728289 1.639468 -1.082012 2.372388 0.997390 3.330989 8.979867 0.520888 1.196314 -0.729489 -0.024336 -0.009188 -0.025769 0.036615 -0.003855 0.012224 0.005163 0.007740 0.003861 -0.014237 -0.000309 0.014546 1.758121 1.971915 0.201539 0.372220 1.528506 0.211557 1.773941 -0.000048 19 H 1.330276 3.734419 2.392448 0.129966 1.142855 0.84248359E+01 0.82807227E+02 1.728193 1.639379 -1.082029 2.372384 0.997390 3.330878 8.979334 0.520919 1.196269 -0.729499 0.020123 -0.016486 -0.025769 0.036616 -0.001424 -0.010581 0.008009 -0.010555 0.003866 -0.014237 -0.000312 0.014549 1.758024 1.813793 -0.292752 -0.369291 1.686438 0.216562 1.773841 -0.000061 20 H 3.899240 0.715157 2.392448 0.129962 1.142789 0.84242758E+01 0.82800802E+02 1.728178 1.639366 -1.082015 2.372408 0.997391 3.330788 8.979203 0.520899 1.196329 -0.729486 -0.004215 -0.025678 -0.025769 0.036622 0.005275 0.001645 0.013171 0.002803 0.003871 -0.014235 -0.000314 0.014549 1.758008 1.464735 0.091227 0.002898 2.035464 0.428088 1.773826 -0.000084 21 H 12.445436 3.019262 2.392448 0.129944 1.142908 0.84253804E+01 0.82814311E+02 1.728286 1.639465 -1.082006 2.372391 0.997390 3.330981 8.979845 0.520888 1.196316 -0.729488 0.024336 0.009188 -0.025768 0.036615 -0.003854 -0.012225 -0.005163 0.007740 0.003861 -0.014236 -0.000309 0.014546 1.758118 1.971911 0.201538 -0.372219 1.528503 -0.211556 1.773938 -0.000048 22 H 6.176924 9.268433 2.392448 0.129967 1.142853 0.84248242E+01 0.82807088E+02 1.728192 1.639378 -1.082028 2.372385 0.997390 3.330876 8.979329 0.520919 1.196269 -0.729499 -0.020123 0.016486 -0.025769 0.036616 -0.001424 0.010581 -0.008009 -0.010555 0.003867 -0.014237 -0.000312 0.014549 1.758023 1.813792 -0.292752 0.369291 1.686437 -0.216561 1.773840 -0.000061 23 H -3.607960 12.287695 10.200698 0.129958 1.142904 0.84252394E+01 0.82811879E+02 1.728211 1.639394 -1.082007 2.372380 0.997391 3.330937 8.979422 0.520931 1.196232 -0.729507 -0.004205 0.025664 -0.025768 0.036611 -0.005287 0.001641 -0.013163 0.002813 0.003863 -0.014236 -0.000308 0.014544 1.758044 1.464756 -0.091228 0.002900 2.035509 -0.428110 1.773867 -0.000054 24 H 4.938236 9.983590 10.200698 0.129973 1.142767 0.84239947E+01 0.82796675E+02 1.728087 1.639284 -1.081987 2.372412 0.997391 3.330733 8.978742 0.520942 1.196249 -0.729504 0.024336 -0.009188 -0.025771 0.036617 0.003858 -0.012227 0.005158 0.007742 0.003869 -0.014236 -0.000313 0.014549 1.757916 1.971674 -0.201502 -0.372156 1.528337 0.211516 1.773736 -0.000047 25 H -1.330276 3.734419 10.200698 0.129986 1.142727 0.84236551E+01 0.82792689E+02 1.728066 1.639267 -1.081967 2.372432 0.997391 3.330658 8.978571 0.520936 1.196273 -0.729499 -0.020129 -0.016483 -0.025770 0.036620 0.001424 0.010580 0.008010 -0.010543 0.003873 -0.014234 -0.000314 0.014548 1.757891 1.813651 0.292714 0.369249 1.686308 0.216532 1.773714 -0.000041 26 H 11.115160 0.715157 10.200698 0.129958 1.142904 0.84252461E+01 0.82811961E+02 1.728212 1.639394 -1.082007 2.372379 0.997391 3.330939 8.979428 0.520931 1.196232 -0.729507 0.004205 -0.025664 -0.025768 0.036611 -0.005287 -0.001641 0.013163 0.002813 0.003863 -0.014236 -0.000308 0.014544 1.758045 1.464756 -0.091228 -0.002900 2.035510 0.428110 1.773868 -0.000054 27 H 2.568964 3.019262 10.200698 0.129973 1.142766 0.84239877E+01 0.82796585E+02 1.728086 1.639283 -1.081987 2.372413 0.997391 3.330732 8.978737 0.520943 1.196249 -0.729504 -0.024336 0.009188 -0.025771 0.036617 0.003858 0.012227 -0.005158 0.007742 0.003869 -0.014236 -0.000313 0.014549 1.757914 1.971673 -0.201502 0.372156 1.528336 -0.211515 1.773735 -0.000047 28 H 8.837476 9.268433 10.200698 0.129987 1.142726 0.84236484E+01 0.82792596E+02 1.728064 1.639265 -1.081966 2.372433 0.997391 3.330657 8.978563 0.520937 1.196271 -0.729499 0.020129 0.016483 -0.025770 0.036619 0.001424 -0.010580 -0.008010 -0.010543 0.003873 -0.014234 -0.000314 0.014548 1.757889 1.813649 0.292713 -0.369249 1.686306 -0.216532 1.773712 -0.000041 29 H 3.899240 0.715157 13.224052 0.129963 1.142788 0.84242603E+01 0.82800606E+02 1.728175 1.639364 -1.082013 2.372409 0.997391 3.330786 8.979193 0.520900 1.196328 -0.729486 -0.004215 -0.025678 0.025769 0.036622 0.005275 -0.001645 -0.013171 0.002803 0.003871 -0.014235 -0.000314 0.014549 1.758006 1.464733 0.091227 -0.002898 2.035461 -0.428087 1.773823 -0.000084 30 H 12.445436 3.019262 13.224052 0.129944 1.142910 0.84253964E+01 0.82814493E+02 1.728286 1.639465 -1.082009 2.372389 0.997390 3.330985 8.979852 0.520889 1.196314 -0.729489 0.024336 0.009188 0.025768 0.036615 -0.003855 0.012224 0.005163 0.007740 0.003861 -0.014236 -0.000309 0.014546 1.758117 1.971911 0.201538 0.372219 1.528503 0.211556 1.773938 -0.000048 31 H 6.176924 9.268433 13.224052 0.129967 1.142852 0.84248147E+01 0.82806970E+02 1.728191 1.639378 -1.082027 2.372385 0.997390 3.330874 8.979322 0.520920 1.196269 -0.729499 -0.020123 0.016486 0.025769 0.036616 -0.001424 -0.010581 0.008009 -0.010555 0.003866 -0.014237 -0.000312 0.014549 1.758022 1.813791 -0.292752 -0.369290 1.686436 0.216561 1.773839 -0.000061 32 H 3.607960 12.287695 13.224052 0.129964 1.142786 0.84242481E+01 0.82800456E+02 1.728174 1.639363 -1.082012 2.372410 0.997391 3.330784 8.979186 0.520900 1.196328 -0.729486 0.004215 0.025678 0.025769 0.036622 0.005275 0.001645 0.013171 0.002803 0.003871 -0.014235 -0.000314 0.014549 1.758004 1.464732 0.091226 0.002898 2.035458 0.428087 1.773822 -0.000084 33 H -4.938236 9.983590 13.224052 0.129945 1.142905 0.84253559E+01 0.82814008E+02 1.728283 1.639462 -1.082003 2.372392 0.997390 3.330977 8.979830 0.520888 1.196316 -0.729488 -0.024336 -0.009188 0.025768 0.036615 -0.003854 -0.012225 -0.005163 0.007740 0.003861 -0.014236 -0.000309 0.014546 1.758114 1.971907 0.201537 -0.372218 1.528501 -0.211556 1.773935 -0.000048 34 H 1.330276 3.734419 13.224052 0.129968 1.142851 0.84248067E+01 0.82806875E+02 1.728190 1.639377 -1.082027 2.372386 0.997390 3.330873 8.979319 0.520920 1.196269 -0.729499 0.020123 -0.016486 0.025769 0.036616 -0.001424 0.010581 -0.008009 -0.010555 0.003866 -0.014237 -0.000312 0.014548 1.758021 1.813790 -0.292751 0.369290 1.686435 -0.216561 1.773838 -0.000061 35 H 12.798275 1.279481 3.904125 0.095963 1.084474 0.76273117E+01 0.72688350E+02 1.624312 1.522561 -0.714935 2.524073 0.999783 3.281223 8.540226 0.563902 1.139748 -0.742841 0.030833 -0.017803 0.000001 0.035604 -0.007833 -0.004210 -0.007295 0.009042 -0.001859 -0.014025 0.004672 0.009354 1.667489 2.040954 -0.284064 -0.009173 1.712954 -0.015895 1.248560 -0.000142 36 H 2.216125 1.279481 3.904125 0.095987 1.084369 0.76263687E+01 0.72677240E+02 1.624226 1.522482 -0.714903 2.524109 0.999784 3.281020 8.539620 0.563908 1.139771 -0.742836 -0.030838 -0.017806 0.000002 0.035610 0.007834 -0.004211 0.007291 0.009048 -0.001856 -0.014025 0.004670 0.009356 1.667402 2.040844 0.284044 -0.009176 1.712858 0.015890 1.248503 -0.000150 37 H 7.507200 10.443891 3.904125 0.095993 1.084368 0.76263594E+01 0.72677081E+02 1.624218 1.522476 -0.714914 2.524104 0.999784 3.281014 8.539582 0.563912 1.139763 -0.742837 0.000002 0.035610 -0.000001 0.035610 -0.000001 0.008420 0.000001 -0.018092 -0.001855 -0.014025 0.004670 0.009355 1.667392 1.548857 -0.000000 0.018349 2.204823 -0.000001 1.248497 -0.000144 38 H -5.291075 11.723371 3.904125 0.095966 1.084470 0.76272789E+01 0.72687960E+02 1.624308 1.522557 -0.714932 2.524074 0.999783 3.281217 8.540206 0.563903 1.139748 -0.742841 -0.030833 0.017803 0.000001 0.035604 -0.007833 0.004210 0.007295 0.009042 -0.001859 -0.014025 0.004672 0.009354 1.667485 2.040948 -0.284063 0.009173 1.712949 0.015895 1.248558 -0.000142 39 H 5.291075 11.723371 3.904125 0.095991 1.084364 0.76263266E+01 0.72676736E+02 1.624220 1.522477 -0.714900 2.524111 0.999784 3.281012 8.539592 0.563909 1.139770 -0.742836 0.030838 0.017806 0.000002 0.035610 0.007834 0.004211 -0.007291 0.009048 -0.001856 -0.014025 0.004670 0.009356 1.667395 2.040836 0.284042 0.009176 1.712851 -0.015890 1.248499 -0.000150 40 H -0.000000 2.558961 3.904125 0.095996 1.084364 0.76263245E+01 0.72676653E+02 1.624212 1.522471 -0.714911 2.524106 0.999784 3.281008 8.539556 0.563914 1.139761 -0.742838 -0.000002 -0.035609 -0.000001 0.035609 -0.000001 -0.008420 -0.000001 -0.018092 -0.001855 -0.014025 0.004670 0.009355 1.667386 1.548851 -0.000000 -0.018349 2.204813 0.000001 1.248493 -0.000144 41 H -5.291075 11.723371 11.712375 0.095963 1.084474 0.76273117E+01 0.72688350E+02 1.624312 1.522561 -0.714935 2.524073 0.999783 3.281223 8.540226 0.563902 1.139748 -0.742841 -0.030833 0.017803 -0.000001 0.035604 -0.007833 -0.004210 -0.007295 0.009042 -0.001859 -0.014026 0.004672 0.009354 1.667489 2.040954 -0.284064 -0.009173 1.712954 -0.015895 1.248560 -0.000142 42 H 5.291075 11.723371 11.712375 0.095987 1.084369 0.76263677E+01 0.72677228E+02 1.624226 1.522481 -0.714903 2.524110 0.999784 3.281020 8.539620 0.563908 1.139771 -0.742836 0.030838 0.017807 -0.000002 0.035610 0.007834 -0.004211 0.007291 0.009048 -0.001856 -0.014025 0.004670 0.009356 1.667402 2.040844 0.284044 -0.009176 1.712857 0.015890 1.248503 -0.000150 43 H -0.000000 2.558961 11.712375 0.095993 1.084367 0.76263584E+01 0.72677069E+02 1.624218 1.522476 -0.714913 2.524104 0.999784 3.281014 8.539582 0.563912 1.139763 -0.742837 -0.000002 -0.035610 0.000001 0.035610 -0.000001 0.008420 0.000001 -0.018092 -0.001855 -0.014025 0.004670 0.009355 1.667392 1.548857 -0.000000 0.018349 2.204823 -0.000001 1.248497 -0.000144 44 H 12.798275 1.279481 11.712375 0.095966 1.084470 0.76272790E+01 0.72687961E+02 1.624308 1.522557 -0.714932 2.524074 0.999783 3.281217 8.540206 0.563903 1.139748 -0.742841 0.030833 -0.017803 -0.000001 0.035604 -0.007833 0.004210 0.007295 0.009042 -0.001859 -0.014025 0.004672 0.009354 1.667485 2.040948 -0.284063 0.009173 1.712949 0.015895 1.248558 -0.000142 45 H 2.216125 1.279481 11.712375 0.095991 1.084364 0.76263265E+01 0.72676732E+02 1.624220 1.522476 -0.714900 2.524111 0.999784 3.281012 8.539591 0.563909 1.139769 -0.742836 -0.030838 -0.017806 -0.000002 0.035610 0.007834 0.004211 -0.007291 0.009048 -0.001856 -0.014025 0.004670 0.009356 1.667395 2.040836 0.284042 0.009176 1.712851 -0.015890 1.248499 -0.000150 46 H 7.507200 10.443891 11.712375 0.095996 1.084364 0.76263244E+01 0.72676650E+02 1.624212 1.522470 -0.714911 2.524106 0.999784 3.281008 8.539555 0.563914 1.139761 -0.742838 0.000002 0.035610 0.000001 0.035610 -0.000001 -0.008420 -0.000001 -0.018092 -0.001855 -0.014025 0.004670 0.009355 1.667386 1.548851 -0.000000 -0.018349 2.204813 0.000001 1.248493 -0.000144 47 C 10.990541 1.399107 4.798950 -0.144593 29.605026 0.41690101E+03 0.97051593E+04 8.295377 6.825352 0.130467 2.019901 0.999692 29.040316 83.244407 0.627896 0.419033 -1.061878 0.006148 0.010206 -0.014444 0.018724 0.016170 0.015640 0.007090 -0.027389 0.054244 -0.032891 0.003114 0.029777 8.895244 10.418335 -0.982933 -2.185261 8.859417 -2.379002 7.407981 -0.000537 48 C 9.807406 2.101261 4.745854 0.136810 30.869078 0.37527150E+03 0.84916141E+04 8.707772 6.589875 0.059729 2.053742 0.999409 25.451315 71.441583 0.623765 0.433950 -1.054824 0.023914 0.035465 -0.043897 0.061291 0.020927 0.025868 0.034710 -0.055654 0.053668 -0.048021 -0.015948 0.063969 10.045023 11.590032 -0.444762 -3.346014 9.278429 -3.627463 9.266608 -0.003561 49 C 8.635532 1.800895 5.642241 0.574561 23.349853 0.24949653E+03 0.51601488E+04 7.501531 5.601551 0.047596 2.078631 0.999585 22.205997 62.003018 0.627950 0.471610 -1.020636 -0.043614 -0.026236 0.055205 0.075087 0.033720 0.067896 0.081256 -0.059785 0.087380 -0.087779 -0.046112 0.133892 8.697371 8.227191 -0.146056 -2.106665 9.246961 -4.014521 8.617961 -0.003914 50 C 3.223592 2.785211 4.798950 -0.144623 29.606194 0.41691886E+03 0.97056800E+04 8.295616 6.825501 0.130477 2.019908 0.999692 29.040794 83.246258 0.627889 0.419034 -1.061878 0.005735 -0.010451 -0.014446 0.018730 -0.019953 -0.001697 -0.017107 -0.014315 0.054213 -0.032906 0.003122 0.029784 8.895574 10.100685 1.166681 -0.967585 9.177811 3.082221 7.408227 -0.000544 51 C 4.423242 3.458759 4.745854 0.136887 30.871675 0.37529437E+03 0.84923361E+04 8.708542 6.590237 0.059367 2.053613 0.999408 25.452377 71.447487 0.623720 0.433972 -1.054802 0.018802 -0.038364 -0.043856 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10.066396 -0.522673 35.373063 0.56876137E+03 0.13876794E+05 8.568715 7.457758 0.141060 2.092576 0.997371 27.727954 73.605104 0.684588 0.366706 -1.132120 -0.026254 0.006936 -0.003698 0.027406 0.050179 0.096198 -0.036027 -0.054275 -0.098046 -0.138614 0.055270 0.083343 9.054385 7.039555 1.667452 -1.239318 13.281975 -1.623529 6.841626 0.008241 178 O 9.943286 7.158070 9.238721 -0.530700 38.377295 0.51283961E+03 0.12179648E+05 9.046454 6.983368 0.444115 2.188781 0.999009 27.321248 71.302803 0.723225 0.356599 -1.141289 -0.039077 -0.022361 0.037475 0.058578 0.012040 0.023775 -0.022791 0.085522 0.091616 -0.066862 0.013315 0.053547 10.792971 12.699765 1.647276 -6.826453 6.375973 -1.357084 13.303175 0.025173 179 O 7.366065 2.595369 13.358354 -0.522735 35.377096 0.56883705E+03 0.13879119E+05 8.569434 7.458302 0.141046 2.092553 0.997370 27.729281 73.610196 0.684556 0.366710 -1.132115 -0.019083 0.019261 0.003735 0.027370 0.048600 -0.079284 0.065347 -0.059693 -0.098118 -0.138632 0.055273 0.083359 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-0.022673 -0.037512 0.058599 0.043026 0.007820 -0.031947 -0.021886 0.091373 -0.066781 0.013297 0.053484 10.791274 9.382290 3.561291 4.587635 9.690785 5.232251 13.300749 0.025116 183 O 6.071823 5.325968 13.358354 -0.522558 35.366778 0.56863850E+03 0.13872952E+05 8.567416 7.456729 0.141489 2.092728 0.997375 27.726048 73.596159 0.684671 0.366684 -1.132144 0.026317 0.006962 0.003667 0.027468 -0.050215 0.096222 0.036057 -0.054226 -0.097926 -0.138647 0.055276 0.083371 9.052908 7.038323 -1.666908 -1.238742 13.280153 1.622731 6.840248 0.008384 184 O 5.071114 7.158070 14.186029 -0.530716 38.363413 0.51265164E+03 0.12173818E+05 9.043409 6.981404 0.446021 2.189386 0.999015 27.319407 71.289210 0.723448 0.356529 -1.141368 0.039167 -0.022321 -0.037531 0.058659 -0.012005 0.023857 0.022877 0.085702 0.091304 -0.066938 0.013295 0.053643 10.788858 12.695043 -1.646793 -6.823152 6.374113 1.356639 13.297418 0.025110 185 O 0.141135 10.407483 13.358354 -0.522738 35.377297 0.56884122E+03 0.13879249E+05 8.569470 7.458332 0.141027 2.092545 0.997370 27.729373 73.610552 0.684554 0.366711 -1.132114 0.019084 -0.019261 0.003735 0.027371 0.048600 0.079286 -0.065348 -0.059693 -0.098119 -0.138633 0.055274 0.083360 9.055268 10.278462 3.537311 0.786327 10.045312 1.885222 6.842029 0.007898 186 O 1.227427 12.190174 14.186029 -0.530307 38.370670 0.51272120E+03 0.12176187E+05 9.045684 6.982760 0.443405 2.188653 0.999004 27.317235 71.291457 0.723222 0.356619 -1.141268 0.000063 -0.044975 -0.037446 0.058523 -0.030908 0.031459 -0.009146 -0.063601 0.091727 -0.066741 0.013361 0.053379 10.792012 6.529807 -1.914409 -2.237692 12.544530 6.589858 13.301700 0.024616 187 O -1.576512 7.921337 13.358354 -0.522675 35.371461 0.56872842E+03 0.13875757E+05 8.568391 7.457488 0.141222 2.092631 0.997373 27.727341 73.602310 0.684609 0.366700 -1.132126 0.007111 0.026235 0.003701 0.027432 0.001594 0.016877 0.101302 0.114039 -0.097964 -0.138582 0.055266 0.083316 9.054027 13.165033 -1.869429 -2.025361 7.155863 -0.261410 6.841185 0.008256 188 O -3.663514 7.970748 14.186029 -0.530666 38.370188 0.51273937E+03 0.12176616E+05 9.045208 6.982582 0.444588 2.188967 0.999009 27.319053 71.294083 0.723285 0.356588 -1.141303 0.038897 0.022666 -0.037521 0.058605 0.043018 -0.007797 0.031946 -0.021883 0.091377 -0.066765 0.013275 0.053490 10.791224 9.382234 3.561269 -4.587594 9.690750 -5.232219 13.300687 0.025119 189 O 1.435377 7.676884 13.358354 -0.522562 35.367063 0.56864416E+03 0.13873127E+05 8.567467 7.456770 0.141462 2.092717 0.997375 27.726165 73.596618 0.684668 0.366684 -1.132144 -0.026316 -0.006962 0.003667 0.027467 -0.050215 -0.096223 -0.036057 -0.054229 -0.097928 -0.138648 0.055277 0.083372 9.052963 7.038359 -1.666920 1.238754 13.280240 -1.622747 6.840292 0.008380 190 O 2.436086 5.844782 14.186029 -0.530717 38.363457 0.51265218E+03 0.12173834E+05 9.043415 6.981407 0.446027 2.189388 0.999015 27.319424 71.289266 0.723448 0.356529 -1.141368 -0.039167 0.022320 -0.037530 0.058658 -0.012005 -0.023855 -0.022881 0.085704 0.091304 -0.066941 0.013299 0.053642 10.788867 12.695051 -1.646797 6.823160 6.374119 -1.356643 13.297431 0.025110 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 16.305718 The total net atomic charge of the unit cell is 0.000003 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= 57774 The rms potential error without charges in kcal/mol is= 12.10799 The rms potential error with partial charges in kcal/mol is= 0.65348 The RRMSE value at monopole order= 0.05397 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.66974 The RRMSE value at monopole order with cloud penetration is= 0.05531 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 1.14717 The RRMSE value at dipole order= 0.09474 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 1.10235 The RRMSE value at dipole order with cloud penetration= 0.09104 ****************************************************** 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.