111 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.975000 0.000000 0.000000 }, { 4.099977 11.425651 0.000000 }, { 2.161730 4.864501 12.653914 }] Co 3.897588 8.601326 10.312940 0.754696 Co 5.958233 11.624112 10.281179 0.779996 Co 13.339119 7.688826 2.340974 0.754876 Co 11.278474 4.666040 2.372735 0.780985 Co 2.049988 5.712826 0.000000 1.053331 H 6.035629 9.479181 10.849466 0.403363 H 13.551665 10.696584 6.520562 0.118026 H 15.208656 12.815884 6.582566 0.105472 H 12.814183 11.154360 4.430135 0.114596 H 12.355571 11.938559 2.285297 0.118864 H 9.297262 2.303164 1.443812 0.094883 H 11.213942 2.817790 4.785710 0.091476 H 10.382757 9.385023 11.674501 0.128432 H 11.983216 10.077726 9.565094 0.122885 H 10.626071 9.627728 7.381028 0.113774 H 8.597395 9.808820 6.324426 0.110184 H 6.764806 10.592596 7.424051 0.087823 H 8.819353 10.746623 10.716600 0.093376 H 2.394976 1.817164 2.438409 0.129426 H 1.572208 0.189579 0.418845 0.110496 H 6.767271 11.247558 3.789847 0.115673 H 6.009936 9.677167 5.271621 0.111588 H 4.245633 8.341719 4.740156 0.091712 H 4.158663 9.857598 1.140118 0.097614 H 11.201078 6.810971 1.804448 0.403578 H 3.685042 5.593568 6.133352 0.118113 H 2.028051 3.474268 6.071348 0.105384 H 4.422524 5.135792 8.223779 0.114357 H 4.881136 4.351593 10.368617 0.118625 H 7.939445 13.986988 11.210102 0.094713 H 6.022765 13.472362 7.868204 0.091346 H 6.853950 6.905129 0.979413 0.128312 H 5.253491 6.212426 3.088820 0.122868 H 6.610636 6.662424 5.272886 0.113720 H 8.639312 6.481332 6.329488 0.110080 H 10.471901 5.697556 5.229863 0.087607 H 8.417354 5.543529 1.937314 0.093396 H 14.841731 14.472988 10.215505 0.129284 H 11.564522 4.674922 12.235069 0.110755 H 10.469436 5.042594 8.864067 0.115913 H 11.226771 6.612985 7.382293 0.111745 H 12.991074 7.948433 7.913758 0.092162 H 13.078044 6.432554 11.513796 0.097678 C 14.812205 10.827508 8.180755 0.644057 C 14.230301 11.228627 6.867279 -0.249837 C 14.591898 12.250696 6.176375 -0.107475 C 14.161189 12.638002 4.838857 0.082661 C 13.234641 11.910622 4.091010 -0.111038 C 12.980005 12.382490 2.812965 -0.128329 C 9.506446 2.036049 2.309339 0.066132 C 10.630213 2.318846 4.260573 -0.002254 C 12.418437 9.578686 12.092080 0.646812 C 11.188235 9.611631 11.268310 -0.254687 C 11.167637 9.943450 9.991530 -0.092907 C 9.943330 10.115552 9.196865 0.090829 C 9.869943 9.880816 7.858081 -0.121888 C 8.665144 10.021979 7.226650 -0.138122 C 7.557093 10.469633 7.894777 0.044052 C 8.769615 10.556825 9.806783 0.017112 C 2.086586 2.773735 0.611184 0.647400 C 2.086156 1.644052 1.577943 -0.230205 C 5.780185 11.840324 1.313476 -0.115790 C 5.487705 10.806571 2.297951 0.096667 C 6.063753 10.688310 3.550688 -0.118995 C 5.606820 9.758779 4.437728 -0.130407 C 4.565334 8.947736 4.111257 0.053517 C 4.491714 9.874156 2.009442 0.012629 C 2.424502 5.462644 4.473159 0.643636 C 3.006406 5.061525 5.786635 -0.250295 C 2.644809 4.039456 6.477539 -0.107777 C 3.075518 3.652150 7.815057 0.082634 C 4.002066 4.379530 8.562904 -0.111534 C 4.256702 3.907662 9.840949 -0.128482 C 7.730261 14.254103 10.344575 0.065619 C 6.606494 13.971306 8.393341 -0.002739 C 4.818270 6.711466 0.561834 0.646997 C 6.048472 6.678521 1.385604 -0.254651 C 6.069070 6.346702 2.662384 -0.093001 C 7.293377 6.174600 3.457049 0.090516 C 7.366764 6.409336 4.795833 -0.121210 C 8.571563 6.268173 5.427264 -0.138228 C 9.679614 5.820519 4.759137 0.043714 C 8.467092 5.733327 2.847131 0.017124 C 15.150121 13.516417 12.042730 0.647420 C 15.150551 14.646100 11.075971 -0.229628 C 11.456522 4.449828 11.340438 -0.116675 C 11.749002 5.483581 10.355963 0.097168 C 11.172954 5.601842 9.103226 -0.118231 C 11.629887 6.531373 8.216186 -0.130294 C 12.671373 7.342416 8.542657 0.054282 C 12.744993 6.415996 10.644472 0.013011 N 10.418602 2.750532 2.993916 -0.218278 N 7.582822 10.737526 9.224703 -0.227315 N 3.977829 9.004570 2.880031 -0.237036 N 6.818105 13.539620 9.659998 -0.217564 N 9.653885 5.552626 3.429211 -0.226758 N 13.258878 7.285582 9.773883 -0.237179 O 4.743488 11.589082 8.640092 -0.574922 O 14.397155 9.801908 8.719812 -0.567326 O 10.092267 4.416801 0.652942 -0.567848 O 13.513389 9.854129 11.545431 -0.574041 O 4.255422 7.349043 12.031341 -0.580513 O 2.051184 3.922187 1.119871 -0.565640 O 5.307348 9.854012 11.078502 -0.908359 O 12.493219 4.701070 4.013822 -0.576126 O 2.839552 6.488244 3.934102 -0.564699 O 7.144440 11.873351 12.000972 -0.566328 O 3.723318 6.436023 1.108483 -0.574766 O 12.981285 8.941109 0.622573 -0.581939 O 15.185523 12.367965 11.534043 -0.565983 O 11.929359 6.436140 1.575412 -0.909871 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 Co 3.897588 8.601326 10.312940 0.754696 126.586258 0.27390517E+04 0.95030881E+05 19.192885 16.000954 0.526404 1.984582 0.998438 51.030171 141.335306 0.503638 0.350528 -1.192760 0.040473 0.080198 0.058903 0.107421 -0.081208 0.036932 -0.032119 -0.019805 -0.093697 -0.067989 -0.045712 0.113701 22.519338 20.440262 8.466258 1.734346 25.813523 -1.022917 21.304230 2.515488 2 Co 5.958233 11.624112 10.281179 0.779996 98.099602 0.19355519E+04 0.61890976E+05 17.550259 14.537856 0.798170 2.085764 0.995419 49.310668 133.356875 0.467796 0.409475 -1.141354 -0.102257 -0.017974 0.057977 0.118916 0.040118 0.061740 -0.045931 0.098921 0.147188 -0.115060 0.014477 0.100583 20.688815 20.318134 2.460369 -2.907248 19.482432 -0.991337 22.265878 2.614486 3 Co 13.339119 7.688826 2.340974 0.754876 125.721227 0.27167313E+04 0.94064248E+05 19.120303 15.947813 0.534897 1.988514 0.998435 50.804532 140.568677 0.503896 0.351064 -1.192299 -0.040092 -0.080177 -0.049707 0.102501 -0.063716 0.022663 -0.026863 -0.031949 -0.027859 -0.061088 -0.022523 0.083611 22.426286 20.361148 8.424710 1.728337 25.700487 -1.010658 21.217224 2.505281 4 Co 11.278474 4.666040 2.372735 0.780985 98.683603 0.19497126E+04 0.62405368E+05 17.549514 14.537087 0.811971 2.090147 0.995331 49.434583 133.393722 0.470803 0.406458 -1.144421 0.103132 0.019104 -0.059161 0.120421 0.032025 0.058225 -0.038473 0.089716 0.125533 -0.099360 0.007055 0.092306 20.686754 20.305722 2.457244 -2.902709 19.475767 -0.998021 22.278773 2.627947 5 Co 2.049988 5.712826 0.000000 1.053331 75.947061 0.14822630E+04 0.44377244E+05 15.146917 12.896810 0.462623 2.051009 0.995060 43.330630 113.716901 0.486184 0.420795 -1.132601 0.000061 0.000255 0.000340 0.000429 -0.013662 -0.071693 0.027502 0.016133 0.244354 -0.067239 -0.054317 0.121556 18.057123 18.000450 6.239203 -1.559512 19.889368 -0.162083 16.281551 2.724000 6 H 6.035629 9.479181 10.849466 0.403363 0.533590 0.35466005E+01 0.29455643E+02 1.259622 1.243895 -1.409510 2.374601 0.998377 2.526607 7.320606 0.450779 1.636011 -0.643056 0.026745 -0.016880 -0.000929 0.031640 -0.013545 0.003097 0.002305 0.008810 -0.017525 -0.013183 -0.004040 0.017223 1.272233 1.453684 -0.036756 -0.128012 1.204770 0.015994 1.158246 0.002578 7 H 13.551665 10.696584 6.520562 0.118026 1.032191 0.77398775E+01 0.75478511E+02 1.695010 1.631205 -1.052467 2.379180 0.997584 3.516029 9.861423 0.487195 1.289181 -0.706503 -0.022013 -0.011353 -0.012790 0.027875 0.007151 0.005346 -0.003136 0.000886 0.004649 -0.010836 0.003551 0.007285 1.716819 1.774870 0.340381 0.126583 1.699960 -0.000865 1.675627 0.000262 8 H 15.208656 12.815884 6.582566 0.105472 1.024669 0.75392184E+01 0.73286848E+02 1.701552 1.619060 -1.094992 2.352574 0.996542 3.644434 10.318093 0.483254 1.303860 -0.702138 0.019655 0.018637 0.020444 0.033935 0.007345 0.001812 0.002250 -0.007563 -0.009141 -0.006782 -0.003614 0.010396 1.734835 1.684311 0.347524 0.312981 1.761936 0.098117 1.758258 -0.000569 9 H 12.814183 11.154360 4.430135 0.114596 1.125331 0.82759054E+01 0.81537818E+02 1.759966 1.665055 -0.817183 2.492798 0.999420 3.391636 9.361061 0.494868 1.256240 -0.715715 -0.016105 -0.028889 0.011759 0.035103 0.013065 0.004953 -0.006305 0.000288 0.009558 -0.017700 0.006090 0.011611 1.788549 1.621414 0.334170 -0.139357 2.035460 -0.314972 1.708773 -0.001017 10 H 12.355571 11.938559 2.285297 0.118864 1.102008 0.79821381E+01 0.77232670E+02 1.683985 1.595106 -0.774350 2.518840 0.999717 3.192885 8.478244 0.529582 1.195339 -0.731263 -0.024916 -0.019668 -0.021034 0.038080 0.012746 0.009591 -0.006459 -0.001281 0.016466 -0.020527 0.008483 0.012044 1.701879 1.759836 0.298624 0.333269 1.626595 0.257518 1.719205 0.000460 11 H 9.297262 2.303164 1.443812 0.094883 1.131682 0.81225513E+01 0.79783999E+02 1.772650 1.649583 -0.909455 2.437431 0.998852 3.493480 9.679099 0.496359 1.256282 -0.714540 -0.012766 0.011428 -0.040814 0.044264 0.008927 0.012292 0.000473 0.008655 0.034025 -0.017206 -0.002540 0.019747 1.832446 1.402943 -0.041762 0.160843 1.670795 -0.389490 2.423600 -0.000640 12 H 11.213942 2.817790 4.785710 0.091476 1.087163 0.78719628E+01 0.77625471E+02 1.783456 1.665376 -1.269018 2.258413 0.995327 3.858181 11.129303 0.470124 1.321212 -0.697356 0.023644 0.021400 0.022060 0.038777 0.001339 0.007686 0.001859 0.000194 0.032125 -0.008463 -0.005598 0.014061 1.829896 1.769706 0.416752 0.342920 1.927423 0.214023 1.792558 -0.000656 13 H 10.382757 9.385023 11.674501 0.128432 1.105148 0.85299232E+01 0.84521113E+02 1.726581 1.678472 -1.087395 2.369858 0.997620 3.392011 9.332091 0.499082 1.238552 -0.719591 -0.028260 -0.010845 0.011120 0.032247 0.006699 -0.003462 -0.005679 0.015653 -0.000458 -0.011851 -0.000786 0.012637 1.733143 2.083938 0.007767 -0.160218 1.412550 -0.092995 1.702941 0.000266 14 H 11.983216 10.077726 9.565094 0.122885 1.024197 0.76052379E+01 0.74520806E+02 1.740882 1.658257 -1.265830 2.287249 0.994423 3.685429 10.676187 0.461019 1.355883 -0.691284 0.036599 0.006300 -0.011291 0.038816 0.006261 -0.001428 -0.004008 0.008756 0.011215 -0.010141 0.001936 0.008205 1.792252 2.298189 0.063655 -0.273825 1.407073 -0.059640 1.671494 -0.000729 15 H 10.626071 9.627728 7.381028 0.113774 1.041127 0.73221109E+01 0.69919002E+02 1.666248 1.559898 -0.749785 2.523900 0.999803 3.290814 8.922367 0.514707 1.246199 -0.717632 0.030117 -0.006758 -0.017802 0.035632 -0.004962 -0.001597 0.006518 0.025444 0.021981 -0.018765 0.006611 0.012154 1.714225 2.100917 -0.266163 -0.337048 1.428804 0.135422 1.612955 -0.001458 16 H 8.597395 9.808820 6.324426 0.110184 1.149813 0.81673211E+01 0.79657374E+02 1.739430 1.615589 -0.808704 2.492234 0.999438 3.326573 8.933774 0.524018 1.198432 -0.729153 0.000576 -0.008654 -0.035445 0.036491 -0.007230 0.000634 0.005530 0.026408 0.032551 -0.021422 0.009397 0.012025 1.794777 1.525592 -0.026120 0.172038 1.442342 0.301814 2.416396 0.000434 17 H 6.764806 10.592596 7.424051 0.087823 1.118958 0.78760630E+01 0.77620218E+02 1.823638 1.669629 -1.129691 2.329339 0.996198 3.770861 10.848726 0.468251 1.327278 -0.697059 -0.036509 0.008746 -0.022825 0.043936 -0.003190 0.008661 0.001938 0.019308 0.033131 -0.016142 -0.000773 0.016914 1.916227 2.455795 -0.218670 0.510553 1.448489 -0.000183 1.844395 -0.000963 18 H 8.819353 10.746623 10.716600 0.093376 1.097541 0.81027201E+01 0.79990685E+02 1.752362 1.657049 -1.278093 2.256443 0.995834 3.769597 10.665204 0.488232 1.270782 -0.708483 0.002590 0.010066 0.039134 0.040491 0.002400 0.005630 -0.000294 0.006747 0.025402 -0.008660 -0.002485 0.011145 1.782522 1.641221 -0.157406 0.000343 1.416520 0.219425 2.289825 -0.000417 19 H 2.394976 1.817164 2.438409 0.129426 1.082373 0.84294761E+01 0.83631915E+02 1.732280 1.691849 -1.079245 2.383054 0.996544 3.424255 9.557970 0.484820 1.273368 -0.711604 0.015742 0.005482 0.030526 0.034780 0.009124 0.008612 -0.000102 -0.004826 0.014317 -0.014459 0.002381 0.012078 1.734794 1.480482 0.085818 0.204241 1.682410 0.081701 2.041491 -0.000080 20 H 1.572208 0.189579 0.418845 0.110496 1.006302 0.75359855E+01 0.73612421E+02 1.715566 1.647525 -1.166728 2.326183 0.995330 3.683006 10.623708 0.464237 1.350689 -0.692522 0.005585 -0.005898 -0.035739 0.036650 -0.000007 -0.001727 0.006270 -0.014357 0.018871 -0.010534 -0.001080 0.011614 1.739786 1.340550 0.068611 0.081165 1.643741 0.152604 2.235066 -0.000253 21 H 6.767271 11.247558 3.789847 0.115673 1.056936 0.77699840E+01 0.74739458E+02 1.638739 1.575360 -0.750562 2.524669 0.999812 3.201882 8.500993 0.531625 1.197763 -0.730265 0.026538 0.021391 0.008780 0.035199 0.012563 0.005658 -0.004099 0.003184 0.007795 -0.016417 0.004729 0.011688 1.642329 1.765299 0.345868 0.197987 1.678917 0.054914 1.482769 -0.001430 22 H 6.009936 9.677167 5.271621 0.111588 0.998938 0.68711354E+01 0.65162337E+02 1.673069 1.547726 -0.791825 2.501940 0.999288 3.434904 9.558103 0.494023 1.307348 -0.702732 0.015161 -0.000885 0.032343 0.035731 0.013976 0.007370 -0.007529 0.000693 0.022954 -0.021601 0.010154 0.011447 1.743030 1.579528 -0.022382 0.470232 1.392485 -0.022322 2.257076 0.000208 23 H 4.245633 8.341719 4.740156 0.091712 1.135878 0.81345668E+01 0.80322682E+02 1.803438 1.670599 -0.988570 2.395025 0.998413 3.632005 10.251515 0.482126 1.286594 -0.706835 -0.012323 -0.028348 0.033365 0.045483 0.004891 0.003299 -0.011139 0.002836 0.049797 -0.017044 -0.003712 0.020756 1.876294 1.632781 0.334446 -0.263626 2.096198 -0.423799 1.899902 -0.000878 24 H 4.158663 9.857598 1.140118 0.097614 0.982233 0.71487055E+01 0.69441884E+02 1.730684 1.637975 -1.259211 2.277216 0.994000 3.869858 11.412380 0.448016 1.407403 -0.680231 -0.013262 -0.004119 -0.041204 0.043482 0.005258 0.001096 -0.001312 -0.007823 0.040040 -0.013319 -0.000154 0.013473 1.770743 1.512417 0.097269 0.358237 1.529587 0.041944 2.270224 -0.000461 25 H 11.201078 6.810971 1.804448 0.403578 0.533447 0.35444200E+01 0.29426061E+02 1.258147 1.242485 -1.415547 2.371848 0.998351 2.524123 7.306349 0.451701 1.633309 -0.643473 -0.026960 0.016743 0.000911 0.031749 -0.013798 0.003063 0.002100 0.009559 -0.016341 -0.013415 -0.003984 0.017399 1.270713 1.451710 -0.036666 -0.127709 1.203420 0.015938 1.157008 0.002494 26 H 3.685042 5.593568 6.133352 0.118113 1.033005 0.77497778E+01 0.75619036E+02 1.697661 1.633634 -1.053207 2.378810 0.997576 3.520699 9.885856 0.486085 1.291373 -0.706018 0.022031 0.011276 0.012819 0.027872 0.007117 0.005312 -0.003170 0.000981 0.004653 -0.010807 0.003568 0.007239 1.719551 1.777601 0.341162 0.126935 1.702593 -0.000950 1.678457 0.000342 27 H 2.028051 3.474268 6.071348 0.105384 1.025276 0.75448473E+01 0.73356315E+02 1.702283 1.619695 -1.095495 2.352216 0.996532 3.646093 10.324317 0.483139 1.303909 -0.702121 -0.019615 -0.018622 -0.020454 0.033910 0.007366 0.001821 0.002219 -0.007563 -0.009025 -0.006823 -0.003565 0.010388 1.735597 1.685034 0.347743 0.313289 1.762628 0.098260 1.759129 -0.000580 28 H 4.422524 5.135792 8.223779 0.114357 1.133583 0.83564858E+01 0.82574387E+02 1.772040 1.675829 -0.824471 2.489054 0.999355 3.409201 9.439434 0.491833 1.260280 -0.714769 0.016053 0.028619 -0.011818 0.034877 0.012831 0.004947 -0.006418 0.001124 0.010508 -0.017666 0.006430 0.011235 1.801071 1.632054 0.337733 -0.140751 2.050609 -0.318301 1.720548 -0.001083 29 H 4.881136 4.351593 10.368617 0.118625 1.103827 0.79998618E+01 0.77452538E+02 1.686192 1.597157 -0.775793 2.517876 0.999707 3.196871 8.493432 0.529065 1.195760 -0.731147 0.024884 0.019580 0.020963 0.037975 0.012752 0.009565 -0.006524 -0.001238 0.016462 -0.020547 0.008543 0.012004 1.704116 1.762058 0.299099 0.333872 1.628671 0.257918 1.721620 0.000473 30 H 7.939445 13.986988 11.210102 0.094713 1.133189 0.81360139E+01 0.79950171E+02 1.774171 1.650895 -0.910853 2.436523 0.998838 3.496619 9.690186 0.496181 1.256200 -0.714544 0.012752 -0.011383 0.040750 0.044190 0.008958 0.012292 0.000512 0.008695 0.034004 -0.017220 -0.002546 0.019766 1.834070 1.403966 -0.041756 0.160940 1.672358 -0.390089 2.425888 -0.000644 31 H 6.022765 13.472362 7.868204 0.091346 1.086881 0.78692643E+01 0.77592751E+02 1.783248 1.665170 -1.267442 2.259102 0.995350 3.857907 11.128328 0.470116 1.321339 -0.697335 -0.023616 -0.021412 -0.022000 0.038733 0.001341 0.007711 0.001798 0.000127 0.032198 -0.008523 -0.005558 0.014081 1.829708 1.769542 0.416776 0.342793 1.927384 0.213995 1.792198 -0.000614 32 H 6.853950 6.905129 0.979413 0.128312 1.104727 0.85251699E+01 0.84458424E+02 1.725843 1.677774 -1.086991 2.370023 0.997628 3.391005 9.327085 0.499311 1.238212 -0.719673 0.028306 0.010862 -0.011095 0.032285 0.006713 -0.003494 -0.005671 0.015723 -0.000606 -0.011858 -0.000839 0.012697 1.732386 2.082873 0.007808 -0.160219 1.412024 -0.092920 1.702263 0.000229 33 H 5.253491 6.212426 3.088820 0.122868 1.024313 0.76061751E+01 0.74529376E+02 1.740773 1.658197 -1.266099 2.287192 0.994427 3.684408 10.671825 0.461113 1.355618 -0.691344 -0.036609 -0.006245 0.011252 0.038805 0.006272 -0.001425 -0.003978 0.008796 0.011322 -0.010165 0.001966 0.008199 1.792042 2.297631 0.063673 -0.273850 1.407011 -0.059683 1.671484 -0.000809 34 H 6.610636 6.662424 5.272886 0.113720 1.040192 0.73141963E+01 0.69830899E+02 1.666047 1.559699 -0.750104 2.524052 0.999805 3.289265 8.920019 0.514374 1.247229 -0.717418 -0.030208 0.006792 0.017839 0.035734 -0.004938 -0.001604 0.006466 0.025421 0.021708 -0.018685 0.006561 0.012124 1.714013 2.100626 -0.266105 -0.337151 1.428596 0.135411 1.612817 -0.001418 35 H 8.639312 6.481332 6.329488 0.110080 1.149234 0.81620893E+01 0.79596938E+02 1.739321 1.615445 -0.808209 2.492627 0.999445 3.325244 8.930902 0.523838 1.198986 -0.729038 -0.000580 0.008675 0.035510 0.036559 -0.007215 0.000651 0.005521 0.026371 0.032655 -0.021414 0.009373 0.012040 1.794686 1.525349 -0.026063 0.172079 1.442206 0.301880 2.416503 0.000482 36 H 10.471901 5.697556 5.229863 0.087607 1.117883 0.78645568E+01 0.77451917E+02 1.820039 1.666563 -1.129520 2.329586 0.996203 3.764196 10.813587 0.469621 1.324344 -0.697684 0.036595 -0.008735 0.022860 0.044024 -0.003127 0.008625 0.001836 0.019118 0.032997 -0.015981 -0.000847 0.016828 1.912250 2.450247 -0.218054 0.509214 1.445906 -0.000243 1.840595 -0.000964 37 H 8.417354 5.543529 1.937314 0.093396 1.094576 0.80747283E+01 0.79643466E+02 1.749379 1.654358 -1.275187 2.258282 0.995865 3.762463 10.639437 0.488564 1.271050 -0.708463 -0.002558 -0.010084 -0.039290 0.040644 0.002444 0.005591 -0.000262 0.006655 0.025458 -0.008656 -0.002469 0.011124 1.779443 1.638235 -0.156918 0.000362 1.414334 0.218908 2.285761 -0.000425 38 H 14.841731 14.472988 10.215505 0.129284 1.082660 0.84319505E+01 0.83659361E+02 1.732290 1.691863 -1.079475 2.382910 0.996537 3.424497 9.557601 0.484937 1.273016 -0.711681 -0.015743 -0.005478 -0.030572 0.034821 0.009116 0.008615 -0.000092 -0.004775 0.014504 -0.014462 0.002362 0.012100 1.734791 1.480527 0.085849 0.204267 1.682410 0.081769 2.041435 -0.000003 39 H 11.564522 4.674922 12.235069 0.110755 1.005131 0.75252474E+01 0.73480892E+02 1.714271 1.646400 -1.165331 2.327007 0.995351 3.680181 10.613429 0.464378 1.350769 -0.692516 -0.005608 0.005802 0.035796 0.036694 0.000026 -0.001768 0.006221 -0.014414 0.018975 -0.010591 -0.001000 0.011592 1.738420 1.339772 0.068545 0.081029 1.642603 0.152362 2.232884 -0.000247 40 H 10.469436 5.042594 8.864067 0.115913 1.055353 0.77546166E+01 0.74552483E+02 1.636989 1.573711 -0.749949 2.525203 0.999816 3.198695 8.489466 0.531965 1.197625 -0.730308 -0.026558 -0.021419 -0.008775 0.035229 0.012503 0.005615 -0.004052 0.003220 0.007625 -0.016306 0.004647 0.011659 1.640590 1.763479 0.345432 0.197660 1.677159 0.054887 1.481133 -0.001289 41 H 11.226771 6.612985 7.382293 0.111745 0.998682 0.68688062E+01 0.65130770E+02 1.672346 1.547140 -0.791476 2.502146 0.999291 3.433602 9.551889 0.494301 1.306801 -0.702848 -0.015159 0.000881 -0.032360 0.035745 0.013973 0.007386 -0.007557 0.000669 0.023014 -0.021625 0.010142 0.011483 1.742196 1.578947 -0.022366 0.469900 1.391946 -0.022197 2.255695 0.000150 42 H 12.991074 7.948433 7.913758 0.092162 1.135282 0.81308940E+01 0.80289989E+02 1.803965 1.671132 -0.987608 2.395796 0.998408 3.632356 10.258007 0.481580 1.287996 -0.706531 0.012368 0.028393 -0.033348 0.045511 0.004944 0.003260 -0.011180 0.002704 0.049806 -0.017069 -0.003717 0.020786 1.876849 1.633388 0.334573 -0.263613 2.096937 -0.423730 1.900222 -0.000750 43 H 13.078044 6.432554 11.513796 0.097678 0.982693 0.71533251E+01 0.69499003E+02 1.731251 1.638525 -1.260010 2.276782 0.993988 3.871254 11.418050 0.447926 1.407439 -0.680217 0.013189 0.004095 0.041162 0.043417 0.005241 0.001073 -0.001295 -0.007854 0.040051 -0.013314 -0.000159 0.013473 1.771308 1.512874 0.097294 0.358320 1.530118 0.041883 2.270932 -0.000450 44 C 14.812205 10.827508 8.180755 0.644057 24.366215 0.22896439E+03 0.46452863E+04 7.765344 5.383591 0.043348 2.084621 0.999493 21.573878 60.098799 0.635996 0.474687 -1.016702 0.009267 -0.001862 0.057288 0.058062 -0.038498 -0.044976 0.034491 0.037511 0.016454 -0.047344 -0.034533 0.081877 9.588670 7.694976 2.789059 1.310890 9.454166 -3.361882 11.616867 -0.017125 45 C 14.230301 11.228627 6.867279 -0.249837 41.148765 0.46246459E+03 0.11037517E+05 10.313354 7.125168 0.138932 2.003899 0.999598 30.609819 88.551257 0.623405 0.411664 -1.067675 -0.010008 0.003701 -0.004075 0.011422 -0.000611 -0.014735 0.034781 0.025710 -0.052523 -0.047989 0.014242 0.033747 13.113639 7.505430 1.130365 1.608368 11.890023 -7.624273 19.945463 0.003326 46 C 14.591898 12.250696 6.176375 -0.107475 39.315364 0.42152124E+03 0.98788890E+04 10.178373 6.926283 -0.039502 1.956489 0.999667 29.566080 86.145528 0.612358 0.426788 -1.052838 -0.015566 -0.003797 -0.019473 0.025217 -0.002856 0.001632 0.030180 0.015852 -0.032126 -0.037285 0.013361 0.023924 13.042096 6.677873 0.749655 1.947327 11.874926 -7.608082 20.573490 -0.020711 47 C 14.161189 12.638002 4.838857 0.082661 34.286244 0.39287549E+03 0.89728146E+04 9.256459 6.650679 -0.016028 2.013733 0.999418 26.030838 72.886339 0.635220 0.422190 -1.064415 -0.000445 -0.022712 0.017995 0.028980 0.007784 0.011117 -0.010849 -0.013140 0.074949 -0.026903 -0.002989 0.029892 11.381375 6.766445 1.478251 2.287051 10.715814 -4.869625 16.661865 0.000773 48 C 13.234641 11.910622 4.091010 -0.111038 29.500962 0.42916701E+03 0.10096852E+05 8.430939 7.034319 -0.004490 1.982783 0.998734 29.203846 85.074162 0.602140 0.432364 -1.050105 0.005493 -0.002428 -0.018166 0.019133 -0.001916 -0.012011 -0.008740 -0.000876 0.006890 -0.015504 0.000810 0.014694 9.018270 6.773991 1.749799 1.729492 8.536907 -1.781566 11.743911 -0.039744 49 C 12.980005 12.382490 2.812965 -0.128329 28.867282 0.39846499E+03 0.91705393E+04 8.129978 6.643546 0.266895 2.065550 0.999788 28.638100 81.590200 0.640708 0.415376 -1.064341 0.015651 -0.009571 0.021775 0.028473 0.011873 0.020850 0.010677 -0.003533 0.003842 -0.021638 -0.007699 0.029337 8.735319 6.573970 2.145439 1.169152 9.237643 -2.074519 10.394343 0.002277 50 C 9.506446 2.036049 2.309339 0.066132 25.338581 0.33950286E+03 0.75506533E+04 7.632360 6.267410 0.063647 2.031067 0.999693 26.617217 75.974197 0.634748 0.433874 -1.046712 0.032631 0.022620 0.038621 0.055390 -0.029589 0.006553 0.010579 0.011969 0.048361 -0.040919 0.018154 0.022765 8.240472 6.063033 2.270599 0.871503 9.265038 -1.930434 9.393345 -0.025354 51 C 10.630213 2.318846 4.260573 -0.002254 30.959560 0.38986467E+03 0.89941169E+04 8.810582 6.769163 -0.082382 1.969887 0.999089 28.233626 82.625831 0.602385 0.440745 -1.040484 -0.011172 0.018767 -0.062033 0.065765 -0.033228 0.012686 0.039029 0.049589 -0.031822 -0.066037 0.018296 0.047741 10.219479 6.312964 2.274094 0.808390 11.649250 -4.061544 12.696223 -0.016802 52 C 12.418437 9.578686 12.092080 0.646812 22.777111 0.23467830E+03 0.48030847E+04 7.500165 5.490506 -0.111290 2.030182 0.999354 21.924229 61.864722 0.621263 0.481707 -1.010354 0.045918 0.009410 0.024662 0.052964 -0.014878 -0.006159 0.018031 -0.127772 -0.098015 -0.050355 -0.034528 0.084883 8.977243 10.802447 0.386957 1.647558 4.535319 -1.160941 11.593963 -0.010507 53 C 11.188235 9.611631 11.268310 -0.254687 38.146470 0.47571146E+03 0.11430706E+05 9.819986 7.228075 0.097159 1.993930 0.999716 30.766694 89.219392 0.618933 0.411844 -1.067878 -0.010080 0.002074 -0.004230 0.011126 0.006239 -0.039123 0.012525 -0.044777 -0.075290 -0.059304 0.021753 0.037550 11.895184 14.289441 -1.168206 6.276551 5.639243 -1.891871 15.756869 0.000645 54 C 11.167637 9.943450 9.991530 -0.092907 36.906363 0.43442994E+03 0.10260737E+05 9.841737 7.079914 -0.144997 1.933039 0.999145 29.395773 86.043803 0.599349 0.432681 -1.049005 -0.021936 0.005131 -0.001737 0.022595 0.006303 -0.000315 0.017853 -0.016213 -0.060321 -0.027379 0.000833 0.026546 12.155511 16.296751 -2.172994 6.101972 5.892375 -2.194819 14.277407 -0.020746 55 C 9.943330 10.115552 9.196865 0.090829 35.224741 0.38208341E+03 0.86437022E+04 9.371242 6.519898 0.032607 2.032414 0.999352 25.582978 70.700730 0.648948 0.417210 -1.070305 0.024096 -0.003008 0.005492 0.024897 0.004759 0.011054 -0.010998 0.040157 0.005044 -0.027052 0.002470 0.024581 11.729120 16.883913 -3.403996 4.224942 5.795791 0.232048 12.507655 0.000010 56 C 9.869943 9.880816 7.858081 -0.121888 31.289360 0.40425937E+03 0.93389534E+04 8.635709 6.718510 0.200146 2.043467 0.999822 28.706936 81.980895 0.633215 0.418714 -1.062052 -0.016506 0.009967 -0.014646 0.024213 -0.001125 -0.013569 0.000351 0.019243 -0.045260 -0.020036 -0.002135 0.022172 9.721588 12.585840 -1.949597 2.050150 5.228544 0.903402 11.350381 -0.036085 57 C 8.665144 10.021979 7.226650 -0.138122 32.262777 0.40722415E+03 0.94132115E+04 8.730875 6.675367 0.232464 2.043392 0.999803 29.032898 82.608979 0.645734 0.410344 -1.068723 0.028772 0.002474 0.021584 0.036053 -0.007030 0.000159 0.012808 0.012045 0.113911 -0.030288 -0.010215 0.040503 9.944456 13.204589 -2.446873 1.204028 5.683727 1.639594 10.945052 0.002593 58 C 7.557093 10.469633 7.894777 0.044052 28.915242 0.36735393E+03 0.83281733E+04 8.349622 6.509336 0.049030 2.013502 0.999712 27.416412 78.868593 0.624627 0.432534 -1.048092 0.016802 0.023877 0.059072 0.065894 0.007060 0.030503 -0.009304 -0.008995 -0.022992 -0.037807 0.011215 0.026592 9.413292 11.959645 -2.485601 0.162042 5.555828 1.690936 10.724404 -0.029062 59 C 8.769615 10.556825 9.806783 0.017112 30.485105 0.36883592E+03 0.83696606E+04 8.668747 6.542777 0.010240 2.005953 0.999505 27.434478 78.941424 0.620168 0.435233 -1.046529 -0.048517 0.016639 -0.038515 0.064142 0.030490 0.013432 -0.021999 -0.102829 0.045175 -0.071497 0.011799 0.059699 10.209279 15.799782 -3.642255 0.781707 5.741946 0.869368 9.086109 -0.023503 60 C 2.086586 2.773735 0.611184 0.647400 22.744623 0.24102162E+03 0.49615988E+04 7.505924 5.571734 -0.172768 2.010737 0.999403 21.957699 61.962911 0.616005 0.483010 -1.010550 0.006690 0.044204 -0.028325 0.052925 0.024371 0.015418 0.001695 0.146189 -0.133904 -0.054807 -0.046208 0.101015 8.915215 4.166408 0.345044 -0.170980 13.021038 -1.162737 9.558198 -0.003626 61 C 2.086156 1.644052 1.577943 -0.230205 39.314192 0.47578148E+03 0.11458721E+05 10.114755 7.296064 0.012764 1.966417 0.999236 30.821278 90.144708 0.606145 0.419567 -1.060526 0.000359 0.000010 0.010725 0.010731 0.005135 -0.000424 0.023474 0.085872 0.010437 -0.054477 0.012945 0.041532 12.549313 6.010550 2.526512 0.027585 21.650225 -4.384775 9.987165 0.001405 62 C 5.780185 11.840324 1.313476 -0.115790 37.870586 0.43578273E+03 0.10292735E+05 9.922182 7.036100 0.027001 1.980976 0.999592 29.670300 86.628627 0.608723 0.426015 -1.053898 -0.005293 -0.007583 0.025487 0.027113 -0.015546 0.001460 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0.997986 28.085702 74.791782 0.691675 0.361448 -1.135831 -0.000707 -0.051025 -0.036027 0.062466 0.004847 -0.045100 -0.000974 -0.037268 0.003053 -0.055413 0.017531 0.037881 12.744713 9.338740 5.200831 -3.009978 16.161723 -7.135969 12.733675 0.023421 107 O 7.144440 11.873351 12.000972 -0.566328 43.994752 0.62540466E+03 0.15600545E+05 9.938735 7.774397 0.184927 2.106515 0.996201 28.106622 75.051740 0.677523 0.362413 -1.137258 -0.025018 -0.004154 0.009539 0.027095 -0.011786 -0.011647 -0.003399 -0.133993 0.085715 -0.083574 0.029603 0.053971 11.667539 7.551369 0.068322 0.231559 7.090699 -2.128626 20.360549 0.030477 108 O 3.723318 6.436023 1.108483 -0.574766 40.862701 0.64305688E+03 0.16216627E+05 9.517927 7.936365 -0.069725 2.014074 0.997782 28.775048 78.256682 0.661256 0.367304 -1.128998 0.023976 -0.005075 0.014664 0.028560 0.000298 -0.055026 -0.006108 -0.008863 -0.111966 -0.072571 0.022882 0.049689 10.926653 16.629087 2.564736 -1.840074 7.104623 0.119773 9.046249 0.034481 109 O 12.981285 8.941109 0.622573 -0.581939 35.814240 0.56975203E+03 0.13928171E+05 8.634444 7.427362 0.230812 2.107828 0.997653 28.568177 76.287568 0.690054 0.363090 -1.133203 0.008702 -0.031231 -0.025035 0.040962 0.028508 0.013558 0.002918 0.107160 0.068550 -0.072119 0.016914 0.055205 9.339718 5.630284 0.320789 0.457136 8.191467 -0.447576 14.197404 0.027213 110 O 15.185523 12.367965 11.534043 -0.565983 39.878084 0.59488453E+03 0.14695850E+05 9.340602 7.582509 0.082806 2.062439 0.998631 28.382645 76.114432 0.684100 0.362430 -1.134066 -0.023488 0.014702 -0.008498 0.028983 -0.009661 -0.000718 0.060147 0.025983 -0.149794 -0.086780 0.033287 0.053493 10.922647 6.448127 0.691646 -0.708894 18.141433 1.759193 8.178380 0.036182 111 O 11.929359 6.436140 1.575412 -0.909871 46.572807 0.87990576E+03 0.24106519E+05 10.363266 9.134294 -0.283155 1.872263 0.999051 34.623786 99.589169 0.628728 0.355586 -1.133112 0.032681 -0.015993 -0.026776 0.045175 -0.063511 0.044848 -0.025968 0.052074 -0.207597 -0.083735 -0.033828 0.117564 11.628409 13.480307 3.250336 -2.321959 11.637722 0.126216 9.767197 0.090748 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 12.999394 The total net atomic charge of the unit cell is 0.000002 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= 46402 The rms potential error without charges in kcal/mol is= 4.26333 The rms potential error with partial charges in kcal/mol is= 1.01328 The RRMSE value at monopole order= 0.23767 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.00701 The RRMSE value at monopole order with cloud penetration is= 0.23620 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.68296 The RRMSE value at dipole order= 0.16019 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.67769 The RRMSE value at dipole order with cloud penetration= 0.15896 ****************************************************** 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.