108 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.819000 0.000000 0.000000 }, { -1.894649 10.909805 0.000000 }, { 0.000000 0.000000 12.649900 }] Co 7.147578 8.190754 7.163891 0.929956 Co 2.278447 8.161843 7.139098 0.940659 Co 0.776773 2.719051 0.838941 0.929942 Co 5.645904 2.747962 0.814148 0.941087 H 0.319191 4.008262 5.801244 0.133329 H 8.330754 0.173466 6.521023 0.090891 H 4.446975 0.085096 9.297676 0.128675 H 0.553196 2.632536 3.955624 0.088431 H 4.948678 5.592366 10.618326 0.126194 H -0.189744 7.057553 3.273794 0.124726 H 4.124426 1.433548 11.192632 0.092494 H 7.977974 1.616833 4.769012 0.127410 H 0.203415 5.664371 1.559733 0.093302 H 0.723435 6.842630 9.434295 0.080051 H 4.556604 7.001913 8.832160 0.089975 H 8.358865 0.085096 10.121185 0.117980 H 6.912169 9.478439 2.301017 0.125360 H 7.147554 8.134351 4.088448 0.091704 H 0.951858 5.391626 11.143297 0.121564 H 7.957247 1.476097 11.888376 0.089168 H 7.605160 6.901543 12.126194 0.133307 H -0.406403 10.736339 0.196073 0.090893 H 3.477376 10.824709 2.972726 0.128672 H 7.371155 8.277269 10.280574 0.088422 H 2.975673 5.317439 4.293376 0.126187 H 8.114095 3.852252 9.598744 0.124721 H 3.799925 9.476257 4.867682 0.092497 H -0.053623 9.292972 11.093962 0.127411 H 7.720936 5.245434 7.884683 0.093293 H 7.200916 4.067175 3.109345 0.080051 H 3.367747 3.907892 2.507210 0.089958 H -0.434514 10.824709 3.796235 0.117978 H 1.012182 1.431366 8.625967 0.125373 H 0.776797 2.775454 10.413398 0.091713 H 6.972493 5.518179 4.818347 0.121558 H -0.032896 9.433708 5.563426 0.089177 C 4.701954 9.794823 8.409654 0.589616 C 4.528783 10.791979 9.539290 0.019184 C 0.269776 4.360649 4.942316 -0.180124 C 6.509033 10.753795 5.654505 0.102912 C 5.169814 0.327294 9.828972 -0.152895 C 0.437025 3.544596 3.815210 0.086514 C 3.245811 4.344284 12.231188 0.608080 C -0.233699 6.598250 5.901178 0.598876 C 2.980548 5.311984 11.068663 0.013730 C 0.027587 5.715647 4.732328 0.046623 C 4.080735 5.818199 10.375448 -0.161300 C -0.010628 6.161858 3.445833 -0.168310 C 4.985443 1.168440 10.959873 0.081442 C 8.194248 0.727684 4.604564 -0.187271 C 0.210608 5.311984 2.419926 0.096210 C 1.581816 6.564430 9.660729 0.096449 C 3.832799 6.669164 9.314121 0.085369 C 7.487202 0.343659 10.318523 -0.163257 C 6.776951 9.833007 3.149825 -0.166448 C 6.937999 9.030046 4.223802 0.076046 C 1.702071 5.708010 10.694225 -0.173565 C 8.106249 1.189169 2.120123 0.612068 C 7.237612 1.181532 11.377320 0.077723 C 8.316096 0.246562 3.267469 0.045554 C 3.222397 1.114982 2.084704 0.589670 C 3.395568 0.117826 3.214340 0.019138 C 7.654575 6.549156 11.267266 -0.180119 C 1.415318 0.156010 11.979455 0.102907 C 2.754537 10.582511 3.504022 -0.152895 C 7.487326 7.365209 10.140160 0.086498 C 4.678540 6.565521 5.906238 0.608037 C 8.158050 4.311555 12.226128 0.598914 C 4.943803 5.597821 4.743713 0.013780 C 7.896764 5.194158 11.057278 0.046613 C 3.843616 5.091606 4.050498 -0.161300 C 7.934979 4.747947 9.770783 -0.168327 C 2.938908 9.741365 4.634923 0.081405 C -0.269897 10.182121 10.929514 -0.187265 C 7.713743 5.597821 8.744876 0.096207 C 6.342535 4.345375 3.335779 0.096474 C 4.091552 4.240641 2.989171 0.085374 C 0.437149 10.566146 3.993573 -0.163266 C 1.147400 1.076798 9.474775 -0.166445 C 0.986352 1.879759 10.548752 0.076054 C 6.222280 5.201795 4.369275 -0.173569 C -0.181898 9.720636 8.445073 0.612032 C 0.686739 9.728273 5.052370 0.077711 C -0.391745 10.663243 9.592419 0.045565 N 0.441187 3.984261 2.555280 -0.232838 N 2.585984 7.041188 8.943479 -0.228155 N 6.803437 9.488257 5.502706 -0.241339 N 6.025784 1.589559 11.702422 -0.236523 N 7.483164 6.925544 8.880230 -0.232806 N 5.338367 3.868617 2.618529 -0.228235 N 1.120914 1.421548 11.827657 -0.241377 N 1.898567 9.320246 5.377472 -0.236457 O 3.793312 9.548261 7.659514 -0.530071 O 2.233156 4.046447 0.263118 -0.588826 O 8.446566 7.043370 6.001113 -0.548768 O 4.397227 3.978806 12.407022 -0.547227 O 0.717440 6.826265 6.733542 -0.591723 O 6.928254 1.605923 2.018924 -0.559493 O 9.064208 1.377908 1.377574 -0.564323 O 5.924563 9.290790 8.405859 -0.605839 O 4.131039 1.361544 1.334564 -0.530159 O 5.691195 6.863358 6.588068 -0.588915 O -0.522215 3.866435 12.326063 -0.548809 O 3.527124 6.930999 6.082072 -0.547182 O 7.206911 4.083540 0.408592 -0.591853 O 0.996097 9.303882 8.343874 -0.559429 O -1.139857 9.531897 7.702524 -0.564368 O 1.999788 1.619015 2.080909 -0.605815 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 7.147578 8.190754 7.163891 0.929956 103.957213 0.17634373E+04 0.54818497E+05 17.855058 13.679358 0.984245 2.170004 0.996015 46.186488 121.187487 0.495149 0.397926 -1.155235 0.007714 -0.006004 0.005587 0.011259 0.084791 -0.064805 0.238861 0.044545 -0.223536 -0.302740 0.085300 0.217440 21.894840 24.884898 0.133276 -0.478380 19.638227 -1.787238 21.161395 2.831417 2 Co 2.278447 8.161843 7.139098 0.940659 106.948392 0.19556418E+04 0.62095434E+05 17.840952 14.169588 0.933307 2.159728 0.995481 45.804217 119.625021 0.501048 0.384996 -1.170270 -0.004498 -0.006797 0.009322 0.012382 0.065625 -0.062290 0.218244 0.070415 -0.350123 -0.296300 0.110377 0.185923 21.116510 21.859320 -0.958022 0.361039 19.248354 -0.945342 22.241856 2.835337 3 Co 0.776773 2.719051 0.838941 0.929942 103.975704 0.17638186E+04 0.54832366E+05 17.855615 13.679693 0.984744 2.170137 0.996013 46.191530 121.196085 0.495214 0.397860 -1.155304 -0.007752 0.005992 0.005596 0.011283 0.085098 0.065365 -0.238843 0.044108 -0.227458 -0.303385 0.085918 0.217467 21.895589 24.885744 0.133225 0.478477 19.638840 1.787303 21.162183 2.832118 4 Co 5.645904 2.747962 0.814148 0.941087 106.926938 0.19551512E+04 0.62076005E+05 17.838907 14.168030 0.932997 2.159708 0.995480 45.795932 119.599935 0.501064 0.385008 -1.170260 0.004537 0.006829 0.009296 0.012395 0.065200 0.061918 -0.217916 0.070431 -0.346383 -0.295243 0.109744 0.185499 21.114067 21.856722 -0.957959 -0.360975 19.246190 0.945194 22.239290 2.837822 5 H 0.319191 4.008262 5.801244 0.133329 0.942119 0.67234364E+01 0.62295739E+02 1.503590 1.454455 -0.828039 2.498076 0.999653 3.063113 7.948427 0.560272 1.179887 -0.733954 0.006058 -0.011608 0.035244 0.037598 -0.005064 -0.000037 -0.002998 -0.019370 0.031476 -0.016196 0.004323 0.011873 1.503164 1.227266 -0.013728 0.011729 1.405433 -0.191622 1.876791 0.000341 6 H 8.330754 0.173466 6.521023 0.090891 1.146178 0.83572126E+01 0.82684112E+02 1.786249 1.672554 -0.988038 2.402601 0.997765 3.538207 9.841825 0.493191 1.255250 -0.714612 -0.005032 0.016887 0.042324 0.045845 -0.006959 -0.001368 0.009673 -0.021593 0.019328 -0.016172 -0.001682 0.017853 1.826632 1.431845 -0.018615 -0.104087 1.544479 0.188705 2.503572 0.000094 7 H 4.446975 0.085096 9.297676 0.128675 1.098360 0.80639075E+01 0.79698658E+02 1.772665 1.670636 -1.377216 2.228416 0.994317 3.680559 10.499351 0.477476 1.297924 -0.703100 -0.024989 -0.009110 -0.024533 0.036185 -0.005660 0.006912 0.000357 0.011444 0.010979 -0.010611 -0.000882 0.011493 1.803189 2.161977 0.242376 0.404017 1.518650 0.279700 1.728939 0.000167 8 H 0.553196 2.632536 3.955624 0.088431 1.168131 0.84889221E+01 0.85125405E+02 1.865770 1.726166 -1.209717 2.294352 0.994984 3.809621 11.006452 0.464040 1.316266 -0.699470 0.009612 -0.042743 0.006163 0.044242 -0.004228 0.005325 -0.004822 -0.024099 0.021710 -0.017235 0.003036 0.014199 1.935160 1.542032 -0.129848 -0.036675 2.746987 -0.064074 1.516461 0.000026 9 H 4.948678 5.592366 10.618326 0.126194 0.995425 0.72345430E+01 0.70147774E+02 1.710868 1.621318 -1.391344 2.226056 0.993075 3.740276 10.848541 0.463604 1.362563 -0.689063 0.031242 -0.009910 0.010045 0.034280 -0.002524 -0.000760 -0.005219 0.014508 0.000574 -0.010401 0.002813 0.007587 1.734488 2.308288 -0.176374 0.204424 1.437485 -0.180046 1.457691 0.000296 10 H -0.189744 7.057553 3.273794 0.124726 0.991558 0.71187233E+01 0.67550271E+02 1.612870 1.538636 -0.867929 2.472528 0.999224 3.281901 8.891921 0.517583 1.247099 -0.716966 -0.005965 0.032531 -0.005946 0.033604 -0.005126 0.000229 -0.003800 -0.018413 0.024029 -0.014567 0.003475 0.011092 1.634873 1.334006 -0.171081 0.001259 2.196991 -0.025412 1.373622 0.000207 11 H 4.124426 1.433548 11.192632 0.092494 1.056402 0.75896958E+01 0.74512648E+02 1.788779 1.665948 -1.246774 2.283573 0.993905 3.832303 11.201616 0.454957 1.371291 -0.687648 -0.043645 0.012596 0.012224 0.047042 -0.005769 -0.000043 0.007671 0.022303 -0.014033 -0.015426 0.000336 0.015090 1.839041 2.439827 -0.273539 -0.276840 1.528336 0.180410 1.548961 -0.000104 12 H 7.977974 1.616833 4.769012 0.127410 1.034536 0.75853498E+01 0.73253859E+02 1.669533 1.597159 -1.023153 2.403101 0.997726 3.355692 9.223018 0.502920 1.261107 -0.713755 -0.012619 0.033159 0.006906 0.036145 -0.007536 -0.001567 0.002808 -0.018279 0.025964 -0.016185 0.004869 0.011315 1.688936 1.396440 -0.162432 -0.007535 2.257205 0.009778 1.413164 0.000226 13 H 0.203415 5.664371 1.559733 0.093302 1.135321 0.82109628E+01 0.80858188E+02 1.778264 1.660553 -0.947164 2.427015 0.998037 3.477994 9.643484 0.493894 1.259339 -0.714219 0.000514 0.018979 -0.042281 0.046348 -0.003776 -0.000572 -0.009609 -0.024116 0.024608 -0.016925 -0.000915 0.017840 1.824122 1.419293 -0.015704 0.006089 1.533781 -0.207264 2.519294 -0.000039 14 H 0.723435 6.842630 9.434295 0.080051 1.054585 0.75289674E+01 0.73975771E+02 1.801921 1.668814 -1.290412 2.253456 0.992952 3.973765 11.726937 0.449407 1.387113 -0.683754 -0.039648 0.012436 -0.011958 0.043239 -0.004328 -0.000061 -0.008518 0.020897 -0.018310 -0.015653 0.001146 0.014507 1.866021 2.419045 -0.330059 0.268933 1.606783 -0.195062 1.572237 0.000129 15 H 4.556604 7.001913 8.832160 0.089975 1.039602 0.73884962E+01 0.72544226E+02 1.807926 1.669883 -1.459038 2.175473 0.992432 4.061720 12.139881 0.440770 1.415296 -0.677608 0.035984 0.013678 -0.021720 0.044200 -0.000661 0.000364 -0.005739 0.010465 -0.011191 -0.009293 0.002088 0.007206 1.879172 2.157088 0.338293 -0.476927 1.631670 -0.329724 1.848759 -0.000196 16 H 8.358865 0.085096 10.121185 0.117980 1.006909 0.72637735E+01 0.70556661E+02 1.725350 1.624232 -1.396509 2.213942 0.993180 3.831724 11.151752 0.462983 1.361962 -0.688608 0.031163 -0.013007 -0.008107 0.034728 -0.003301 0.001590 0.005185 0.016655 0.003225 -0.011763 0.003282 0.008480 1.764634 2.297184 -0.231650 -0.181797 1.527716 0.183724 1.469001 0.000346 17 H 6.912169 9.478439 2.301017 0.125360 0.961743 0.68989734E+01 0.64190227E+02 1.511435 1.462251 -0.794909 2.507779 0.999751 3.078418 7.946034 0.566410 1.162226 -0.738393 0.005557 -0.010430 -0.032154 0.034257 -0.006591 -0.000386 0.001993 -0.019422 0.027697 -0.016355 0.005899 0.010456 1.510358 1.244685 -0.047879 -0.086320 1.400180 0.189541 1.886208 0.000358 18 H 7.147554 8.134351 4.088448 0.091704 1.135435 0.80827118E+01 0.80046641E+02 1.829495 1.683070 -1.161364 2.317753 0.995461 3.754168 10.770922 0.470588 1.314252 -0.699893 0.008669 -0.043045 -0.009331 0.044890 -0.003963 -0.004178 0.006414 -0.026128 0.023671 -0.018018 0.002070 0.015949 1.906171 1.538904 -0.267720 0.001492 2.699144 0.016398 1.480465 -0.000027 19 H 0.951858 5.391626 11.143297 0.121564 1.078733 0.76815532E+01 0.75638980E+02 1.800855 1.664960 -1.523650 2.151445 0.992828 3.908084 11.438805 0.459642 1.353286 -0.689948 -0.023659 -0.011478 0.017679 0.031686 -0.002231 -0.003209 -0.002853 0.010532 0.002254 -0.007600 0.000928 0.006672 1.865143 2.216323 0.330824 -0.405423 1.651281 -0.317427 1.727825 0.000237 20 H 7.957247 1.476097 11.888376 0.089168 1.049802 0.74172885E+01 0.72883559E+02 1.818935 1.672481 -1.447472 2.180101 0.992269 4.060914 12.134460 0.440771 1.414193 -0.677872 0.033757 0.011005 0.023797 0.042743 -0.001708 0.000275 0.006751 0.010371 -0.016868 -0.011027 0.002692 0.008335 1.898721 2.144058 0.298633 0.501363 1.617737 0.305741 1.934366 -0.000104 21 H 7.605160 6.901543 12.126194 0.133307 0.942130 0.67235305E+01 0.62296794E+02 1.503602 1.454466 -0.828077 2.498057 0.999653 3.063129 7.948466 0.560269 1.179889 -0.733954 -0.006059 0.011607 0.035245 0.037599 -0.005065 0.000037 0.002998 -0.019370 0.031477 -0.016197 0.004324 0.011873 1.503176 1.227275 -0.013728 -0.011730 1.405445 0.191627 1.876807 0.000355 22 H -0.406403 10.736339 0.196073 0.090893 1.146160 0.83570497E+01 0.82682113E+02 1.786232 1.672540 -0.987974 2.402631 0.997765 3.538179 9.841730 0.493192 1.255253 -0.714612 0.005034 -0.016888 0.042322 0.045844 -0.006958 0.001370 -0.009673 -0.021594 0.019327 -0.016172 -0.001682 0.017854 1.826614 1.431833 -0.018614 0.104085 1.544466 -0.188702 2.503542 0.000088 23 H 3.477376 10.824709 2.972726 0.128672 1.098343 0.80637608E+01 0.79696972E+02 1.772662 1.670633 -1.377205 2.228426 0.994317 3.680538 10.499330 0.477470 1.297944 -0.703096 0.024990 0.009108 -0.024536 0.036187 -0.005660 -0.006911 -0.000357 0.011444 0.010982 -0.010611 -0.000881 0.011492 1.803186 2.161972 0.242375 -0.404016 1.518648 -0.279699 1.728937 0.000178 24 H 7.371155 8.277269 10.280574 0.088422 1.168123 0.84888146E+01 0.85123806E+02 1.865741 1.726139 -1.209641 2.294382 0.994985 3.809570 11.006164 0.464052 1.316243 -0.699475 -0.009613 0.042742 0.006166 0.044242 -0.004228 -0.005325 0.004823 -0.024097 0.021716 -0.017235 0.003035 0.014200 1.935129 1.542009 -0.129846 0.036674 2.746941 0.064073 1.516438 0.000039 25 H 2.975673 5.317439 4.293376 0.126187 0.995438 0.72346549E+01 0.70148989E+02 1.710869 1.621319 -1.391360 2.226045 0.993075 3.740283 10.848500 0.463609 1.362544 -0.689067 -0.031241 0.009911 0.010044 0.034280 -0.002525 0.000759 0.005219 0.014508 0.000574 -0.010401 0.002813 0.007588 1.734488 2.308288 -0.176374 -0.204425 1.437486 0.180047 1.457692 0.000285 26 H 8.114095 3.852252 9.598744 0.124721 0.991581 0.71189499E+01 0.67553047E+02 1.612902 1.538666 -0.867946 2.472516 0.999223 3.281963 8.892168 0.517574 1.247108 -0.716964 0.005966 -0.032530 -0.005946 0.033603 -0.005127 -0.000229 0.003800 -0.018414 0.024031 -0.014568 0.003476 0.011092 1.634906 1.334031 -0.171086 -0.001259 2.197038 0.025411 1.373650 0.000213 27 H 3.799925 9.476257 4.867682 0.092497 1.056399 0.75896985E+01 0.74512738E+02 1.788780 1.665951 -1.246801 2.283561 0.993905 3.832320 11.201698 0.454955 1.371297 -0.687647 0.043642 -0.012598 0.012221 0.047039 -0.005767 0.000040 -0.007675 0.022304 -0.014033 -0.015430 0.000341 0.015089 1.839041 2.439816 -0.273534 0.276836 1.528340 -0.180411 1.548966 -0.000108 28 H -0.053623 9.292972 11.093962 0.127411 1.034531 0.75853069E+01 0.73253381E+02 1.669533 1.597158 -1.023181 2.403091 0.997726 3.355684 9.223008 0.502919 1.261113 -0.713754 0.012619 -0.033160 0.006906 0.036146 -0.007537 0.001568 -0.002808 -0.018279 0.025963 -0.016185 0.004869 0.011316 1.688937 1.396439 -0.162433 0.007535 2.257208 -0.009778 1.413163 0.000216 29 H 7.720936 5.245434 7.884683 0.093293 1.135346 0.82111840E+01 0.80860908E+02 1.778290 1.660575 -0.947223 2.426987 0.998037 3.478036 9.643632 0.493890 1.259339 -0.714219 -0.000518 -0.018979 -0.042282 0.046349 -0.003776 0.000574 0.009608 -0.024115 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0.75640414E+02 1.800858 1.664962 -1.523668 2.151432 0.992828 3.908093 11.438771 0.459648 1.353267 -0.689952 0.023657 0.011477 0.017681 0.031686 -0.002230 0.003210 0.002852 0.010532 0.002257 -0.007600 0.000927 0.006673 1.865147 2.216330 0.330825 0.405426 1.651283 0.317427 1.727827 0.000246 36 H -0.032896 9.433708 5.563426 0.089177 1.049758 0.74169319E+01 0.72879257E+02 1.818895 1.672450 -1.447493 2.180101 0.992269 4.060824 12.134167 0.440771 1.414209 -0.677870 -0.033756 -0.011006 0.023801 0.042744 -0.001710 -0.000276 -0.006750 0.010370 -0.016863 -0.011026 0.002692 0.008335 1.898676 2.144000 0.298618 -0.501339 1.617707 -0.305729 1.934322 -0.000111 37 C 4.701954 9.794823 8.409654 0.589616 24.363454 0.25175728E+03 0.52382542E+04 7.775307 5.673215 -0.074154 2.037610 0.999008 22.562209 63.965169 0.614036 0.479411 -1.012657 0.015013 -0.050582 -0.045640 0.069763 0.019328 -0.030101 -0.070234 -0.043241 0.002422 -0.063068 -0.029270 0.092338 9.126620 10.324582 -0.735846 1.016038 7.890164 3.755106 9.165113 -0.000990 38 C 4.528783 10.791979 9.539290 0.019184 34.946741 0.41596228E+03 0.95953772E+04 9.236991 6.747234 0.089406 2.038087 0.999309 26.554544 73.683575 0.646948 0.410420 -1.076580 0.002137 0.021334 0.041773 0.046955 0.001793 0.005831 -0.032737 0.004144 -0.004559 -0.034927 0.003319 0.031608 10.937902 10.748173 -0.837211 -0.039977 10.323853 6.493554 11.741681 -0.001842 39 C 0.269776 4.360649 4.942316 -0.180124 31.163213 0.44043841E+03 0.10354659E+05 8.524586 6.972419 0.414126 2.108606 0.999717 29.170278 82.973611 0.629423 0.413917 -1.069278 0.016792 0.014467 -0.002943 0.022359 -0.008174 0.006939 -0.017308 0.019320 0.040456 -0.025120 -0.000517 0.025637 9.322601 5.224694 -1.354985 -0.659562 12.177338 2.640805 10.565770 0.003531 40 C 6.509033 10.753795 5.654505 0.102912 25.298924 0.32182478E+03 0.70521373E+04 7.585707 6.062945 0.137882 2.063010 0.999748 25.890774 73.005946 0.652568 0.428331 -1.051616 0.004721 -0.042174 -0.021448 0.047549 0.006994 -0.007511 0.028597 0.070483 -0.031011 -0.051557 0.009915 0.041642 8.392936 4.738104 -1.280473 0.210746 9.825784 -2.149449 10.614919 -0.007665 41 C 5.169814 0.327294 9.828972 -0.152895 32.810451 0.44593689E+03 0.10586978E+05 8.998776 7.130604 -0.070545 1.951563 0.999318 29.833957 87.158559 0.603388 0.427573 -1.053575 0.013650 -0.007085 0.004699 0.016081 0.013555 0.016938 -0.022339 -0.038322 0.034827 -0.040338 0.005421 0.034917 9.887577 11.010749 -1.143717 -0.436915 8.439621 4.825679 10.212360 0.001984 42 C 0.437025 3.544596 3.815210 0.086514 26.356358 0.34934607E+03 0.78277388E+04 7.877024 6.373388 0.099035 2.046519 0.999333 26.610039 76.315681 0.626916 0.436030 -1.045088 0.011746 0.039195 -0.038536 0.056207 -0.000462 0.012545 -0.013153 0.036423 -0.110819 -0.042884 0.003937 0.038946 8.659382 4.926582 -0.905151 -0.716831 10.955809 1.635116 10.095755 -0.008155 43 C 3.245811 4.344284 12.231188 0.608080 23.603536 0.23482950E+03 0.48015474E+04 7.597616 5.477422 0.054576 2.089564 0.999346 21.997079 61.812756 0.625240 0.479105 -1.012862 0.014802 -0.039255 0.063831 0.076384 0.024874 0.010390 0.075378 -0.078424 0.008003 -0.060538 -0.041861 0.102399 8.936735 10.862170 -0.941250 -0.111860 7.180776 -3.620909 8.767260 -0.002073 44 C -0.233699 6.598250 5.901178 0.598876 24.730078 0.24105609E+03 0.49764410E+04 7.933071 5.593764 -0.145842 2.021735 0.998858 22.383245 63.836541 0.609514 0.486767 -1.005765 -0.012064 0.034684 0.058795 0.069321 0.027355 -0.019850 -0.077199 -0.110796 -0.000160 -0.062052 -0.054315 0.116367 9.553155 10.957546 -1.074171 0.614644 7.802939 3.930002 9.898982 0.001897 45 C 2.980548 5.311984 11.068663 0.013730 35.641480 0.43050016E+03 0.10001889E+05 9.345159 6.853615 0.108349 2.040646 0.999304 26.729487 74.082797 0.644318 0.409164 -1.078968 -0.014121 0.034471 -0.033307 0.049971 0.003433 -0.006015 0.026201 0.003622 0.003412 -0.028363 0.002548 0.025815 11.058178 11.181770 -0.757366 0.576561 10.149263 -6.455936 11.843501 0.000156 46 C 0.027587 5.715647 4.732328 0.046623 34.286205 0.42540915E+03 0.99083502E+04 9.297852 6.961329 -0.000303 2.021208 0.999304 26.455863 74.740744 0.615606 0.427178 -1.061581 0.014923 -0.021242 -0.035963 0.044353 0.010891 0.012065 -0.010452 0.087842 -0.106032 -0.044629 -0.019466 0.064094 11.004968 5.886476 -1.843070 -1.272764 12.942302 4.700329 14.186127 -0.005551 47 C 4.080735 5.818199 10.375448 -0.161300 33.409028 0.44985560E+03 0.10691659E+05 9.065718 7.122484 0.008896 1.974730 0.999501 29.847766 86.934286 0.609415 0.422884 -1.057644 -0.012487 -0.006122 0.005597 0.014991 -0.009289 0.005537 0.019181 -0.002305 0.012991 -0.023377 0.002180 0.021196 10.045107 10.773303 0.249573 -0.424572 8.822338 -5.287168 10.539680 0.001161 48 C -0.010628 6.161858 3.445833 -0.168310 30.312933 0.40910762E+03 0.94769363E+04 8.416942 6.751220 0.336918 2.092422 0.999595 28.790506 82.269296 0.632874 0.417790 -1.062889 0.003941 -0.008881 0.015949 0.018676 0.002617 0.006401 -0.015395 0.001557 -0.065709 -0.029262 0.012896 0.016367 9.308190 5.067723 -1.238776 -0.825231 10.581472 2.813049 12.275376 0.002533 49 C 4.985443 1.168440 10.959873 0.081442 28.152839 0.36306281E+03 0.81993688E+04 8.205317 6.475417 0.025520 2.018723 0.999421 26.792108 76.699235 0.626213 0.433097 -1.048694 0.047268 -0.001252 0.021780 0.052059 -0.009095 -0.006500 -0.040432 -0.008521 -0.049190 -0.047087 0.005750 0.041337 9.052148 10.357958 -0.487037 -0.054682 7.383456 4.115449 9.415029 -0.008240 50 C 8.194248 0.727684 4.604564 -0.187271 32.033051 0.45980478E+03 0.10940840E+05 8.707436 7.135919 0.310581 2.072860 0.999698 29.678814 85.284569 0.619828 0.415296 -1.067026 -0.011118 -0.012618 -0.008672 0.018921 -0.011550 -0.007575 0.016787 -0.004575 -0.042576 -0.023000 -0.003735 0.026736 9.558694 5.294923 -1.177854 0.455950 11.268643 -3.018523 12.112517 0.003663 51 C 0.210608 5.311984 2.419926 0.096210 25.892180 0.32713260E+03 0.71926275E+04 7.702977 6.110486 0.182368 2.076355 0.999731 25.922068 73.044861 0.650854 0.428015 -1.052569 0.013720 -0.047846 0.022599 0.054664 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0.999665 30.024369 87.671037 0.606836 0.422962 -1.057430 -0.022692 -0.015919 -0.001038 0.027738 -0.011582 -0.007907 -0.019941 0.004662 -0.006168 -0.027740 0.008793 0.018947 10.596997 10.847630 -0.129852 0.514387 9.556076 5.784037 11.387283 0.001820 55 C 6.776951 9.833007 3.149825 -0.166448 30.240998 0.40625479E+03 0.93794415E+04 8.363363 6.701379 0.375331 2.100843 0.999799 28.735834 81.550284 0.639980 0.414535 -1.066668 -0.001779 0.018795 0.007722 0.020397 0.004672 -0.002806 0.019699 0.027096 0.040034 -0.030110 0.007646 0.022464 9.231088 5.294015 -1.803055 0.488045 12.027183 -2.999896 10.372067 0.002819 56 C 6.937999 9.030046 4.223802 0.076046 26.966693 0.34931263E+03 0.78259037E+04 7.991802 6.374539 0.106229 2.047868 0.999361 26.644852 76.381576 0.626717 0.436229 -1.045088 -0.008451 0.032423 0.045671 0.056644 0.009150 -0.006815 0.024320 0.024957 -0.088289 -0.044127 0.013908 0.030219 8.849875 5.103428 -1.458947 0.296680 11.175152 -1.984606 10.271045 -0.009015 57 C 1.702071 5.708010 10.694225 -0.173565 35.020279 0.45003068E+03 0.10725254E+05 9.407427 7.170921 -0.112662 1.934631 0.999252 30.214186 88.888877 0.599793 0.428488 -1.051377 0.023600 -0.004747 0.003952 0.024395 0.012372 -0.012541 0.020481 -0.016713 0.030961 -0.031339 0.003713 0.027626 10.644132 11.458694 -0.618039 0.432452 9.682644 -5.589761 10.791058 0.001577 58 C 8.106249 1.189169 2.120123 0.612068 23.767752 0.22954923E+03 0.46761475E+04 7.687569 5.444760 -0.045749 2.062971 0.999015 21.888875 61.789499 0.620842 0.484298 -1.008154 -0.012892 0.040231 -0.053673 0.068304 0.023064 0.023022 0.084092 -0.114216 0.022193 -0.068071 -0.055186 0.123257 9.187162 11.003844 -1.041693 -0.748897 7.227102 -3.576075 9.330540 0.001675 59 C 7.237612 1.181532 11.377320 0.077723 28.021230 0.34696860E+03 0.77802413E+04 8.264727 6.383997 -0.079831 1.989905 0.998830 26.812359 77.542460 0.620121 0.440480 -1.039887 -0.055920 -0.006173 0.008384 0.056881 0.012621 0.018110 -0.044833 -0.024013 -0.029371 -0.053675 0.003333 0.050342 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12.842603 18.564024 -5.477915 -2.666131 10.755051 1.915681 9.208735 0.047368 101 O 4.131039 1.361544 1.334564 -0.530159 40.552722 0.56847814E+03 0.13938119E+05 9.540853 7.551140 -0.129293 2.007678 0.995408 28.033353 75.834967 0.664161 0.376134 -1.119311 -0.024179 -0.006413 0.009729 0.026840 0.026918 -0.009745 0.042711 -0.003029 0.022819 -0.054914 0.006775 0.048139 10.870183 13.657155 3.062360 -4.987626 7.886799 -2.570168 11.066594 0.025256 102 O 5.691195 6.863358 6.588068 -0.588915 47.147556 0.65944412E+03 0.16734907E+05 10.475836 8.076968 -0.044972 2.016444 0.995979 29.117309 79.438361 0.650595 0.370980 -1.126186 -0.034607 -0.011986 -0.006407 0.037180 0.026439 0.019831 -0.035161 0.040220 -0.022867 -0.060288 0.023034 0.037255 12.202965 16.511648 3.676663 5.060258 8.611939 2.761102 11.485308 0.038317 103 O -0.522215 3.866435 12.326063 -0.548809 48.347320 0.65545562E+03 0.16607381E+05 10.705704 8.075018 -0.132151 2.003534 0.994207 28.445402 77.527076 0.647997 0.373057 -1.124689 -0.024694 -0.002049 0.021084 0.032535 -0.000976 0.019780 0.049937 0.020097 -0.125629 -0.074867 0.027520 0.047347 12.751724 19.418619 -4.862284 2.801804 9.813642 -1.999065 9.022912 0.033216 104 O 3.527124 6.930999 6.082072 -0.547182 43.093436 0.59029188E+03 0.14582005E+05 9.864267 7.640829 0.044884 2.056427 0.997406 28.206425 76.114456 0.668514 0.370890 -1.125390 0.029708 -0.013012 0.012937 0.034918 -0.005266 -0.015934 -0.047351 -0.017281 -0.065870 -0.057306 0.006360 0.050946 11.371948 16.941064 -4.641150 -3.205972 8.787045 2.376458 8.387734 0.038403 105 O 7.206911 4.083540 0.408592 -0.591853 45.952633 0.65840530E+03 0.16671567E+05 10.276262 8.018010 0.093092 2.056693 0.996231 29.171922 79.027649 0.660620 0.366160 -1.131933 0.029800 -0.001002 0.006578 0.030534 0.035992 -0.050558 0.026431 0.027870 0.005697 -0.075344 0.015547 0.059797 11.969566 15.421075 3.264110 -5.952177 8.235612 -2.575361 12.252011 0.032507 106 O 0.996097 9.303882 8.343874 -0.559429 44.929985 0.62777355E+03 0.15700825E+05 10.101446 7.837283 0.137570 2.086340 0.996170 28.322777 76.145439 0.667463 0.366910 -1.131852 -0.024294 -0.005147 -0.015551 0.029301 -0.004336 -0.017013 -0.048248 0.017744 -0.130720 -0.073976 0.031118 0.042858 11.739045 17.595842 -4.730381 -2.484534 9.283971 2.198643 8.337322 0.035193 107 O -1.139857 9.531897 7.702524 -0.564368 45.199428 0.62122744E+03 0.15524204E+05 10.189338 7.831200 0.087391 2.069122 0.995987 28.439382 76.875345 0.662080 0.370201 -1.127309 0.032736 0.003711 -0.002475 0.033039 0.035580 0.018797 -0.043978 0.032859 -0.023645 -0.070882 0.025358 0.045523 11.947535 15.927693 3.096283 5.477626 7.942385 2.445997 11.972527 0.028072 108 O 1.999788 1.619015 2.080909 -0.605815 50.957860 0.75003454E+03 0.19594464E+05 11.005143 8.573372 -0.028243 2.014212 0.995834 29.707633 81.391431 0.637971 0.367497 -1.132409 0.023494 -0.003223 -0.003432 0.023961 -0.023883 0.011674 0.037970 0.057136 -0.107418 -0.068109 0.012914 0.055195 12.842899 18.564440 -5.478078 2.666247 10.755304 -1.915767 9.208955 0.047363 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 11.997206 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= 15674 The rms potential error without charges in kcal/mol is= 2.36609 The rms potential error with partial charges in kcal/mol is= 0.75028 The RRMSE value at monopole order= 0.31710 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.72933 The RRMSE value at monopole order with cloud penetration is= 0.30824 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35587 The RRMSE value at dipole order= 0.15040 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33300 The RRMSE value at dipole order with cloud penetration= 0.14074 ****************************************************** 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.