117 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.019600 0.000000 0.000000 }, { 2.626815 13.306602 0.000000 }, { 1.952123 5.161860 16.692498 }] Co 10.466572 9.705811 9.518396 0.859695 Co 4.131966 8.762651 7.174102 0.859870 Co 1.313408 6.653301 0.000000 0.632345 H 5.890152 9.453788 9.589840 0.118322 H 3.450829 10.449891 12.604505 0.125738 H 7.431246 10.867037 13.006794 0.131448 H 8.123801 7.667494 9.342791 0.097580 H 7.705578 5.432939 9.160843 0.120556 H 1.609974 4.787224 9.224274 0.114683 H 1.924954 7.039158 9.397876 0.086727 H 9.627032 3.057503 8.187670 0.121452 H 12.684825 16.205189 9.683318 0.115624 H 7.395600 3.166152 8.788600 0.110195 H 7.772770 3.178352 10.312625 0.121377 H 11.617336 12.073599 11.163943 0.105961 H 11.579064 14.366877 11.217359 0.132121 H 9.682724 14.349479 7.718611 0.125241 H 9.720415 12.063141 7.773696 0.094401 H 5.315519 13.846942 15.629186 0.105393 H 5.639317 16.093282 15.388814 0.131581 H 10.237795 11.598316 0.495767 0.131843 H 9.977078 9.346458 0.701085 0.099836 H 10.718094 5.351140 16.271847 0.112452 H 1.943649 5.100722 15.358767 0.112641 H 8.708386 9.014674 7.102658 0.118323 H 11.147709 8.018571 4.087993 0.125739 H 7.167292 7.601425 3.685704 0.131449 H 6.474737 10.800968 7.349707 0.097582 H 6.892960 13.035523 7.531655 0.120557 H 12.988564 13.681238 7.468224 0.114685 H 2.653984 11.429304 7.294622 0.086727 H 4.971506 15.410959 8.504828 0.121453 H 1.913713 2.263273 7.009180 0.115624 H 7.202938 15.302310 7.903898 0.110195 H 4.198953 1.983508 6.379873 0.121376 H 2.981202 6.394863 5.528555 0.105962 H 3.019474 4.101585 5.475139 0.132121 H 4.915814 4.118983 8.973887 0.125241 H 4.878123 6.405321 8.918802 0.094404 H 9.283019 4.621520 1.063312 0.105393 H 8.959221 2.375180 1.303684 0.131581 H 4.360743 6.870146 16.196731 0.131844 H 4.621460 9.122004 15.991413 0.099836 H 3.880444 13.117322 0.420651 0.112450 H 12.654889 13.367740 1.333731 0.112638 C 6.873169 10.171002 11.199164 -0.009278 C 5.770367 9.774694 10.454178 -0.147305 C 4.494800 9.852512 10.984665 -0.035226 C 4.310164 10.363074 12.259638 -0.138634 C 5.414083 10.747748 13.029830 -0.013256 C 6.692909 10.632359 12.493166 -0.123078 C 8.236398 10.059936 10.597733 0.550828 C 5.221207 11.268589 14.425824 0.557978 C 8.844590 7.079916 9.327434 0.106361 C 8.585173 5.730444 9.219267 -0.212901 C 9.619214 4.818420 9.196064 0.179674 C 10.890960 5.351400 9.254321 -0.226627 C 11.074558 6.713405 9.359984 0.103977 C 9.420372 3.332469 9.094073 -0.235551 C 10.658165 16.142835 9.442946 -0.244081 C 11.206868 12.536017 10.469034 0.107125 C 11.198517 13.916858 10.497912 -0.215460 C 10.624236 14.629931 9.464646 0.173945 C 10.074360 13.911133 8.439727 -0.235895 C 10.102942 12.531858 8.480457 0.101528 C 4.669609 14.431144 15.956359 0.109023 C 4.878640 15.786228 15.824488 -0.216020 C 10.906856 11.028808 0.190294 -0.211315 C 10.750140 9.667610 0.293788 0.100359 C 13.982105 16.699697 16.338617 0.180001 C 14.205652 18.214001 16.226777 -0.224165 C 3.318367 9.383883 10.163728 0.598376 C 7.725369 8.297460 5.493334 -0.009272 C 8.828171 8.693768 6.238320 -0.147305 C 10.103738 8.615950 5.707833 -0.035228 C 10.288374 8.105388 4.432860 -0.138636 C 9.184455 7.720714 3.662668 -0.013258 C 7.905629 7.836103 4.199332 -0.123079 C 6.362140 8.408526 6.094765 0.550833 C 9.377331 7.199873 2.266674 0.557974 C 5.753948 11.388546 7.365064 0.106363 C 6.013365 12.738018 7.473231 -0.212897 C 4.979324 13.650042 7.496434 0.179687 C 3.707578 13.117062 7.438177 -0.226619 C 3.523980 11.755057 7.332514 0.103981 C 5.178166 15.135993 7.598425 -0.235551 C 3.940373 2.325627 7.249552 -0.244080 C 3.391670 5.932445 6.223464 0.107123 C 3.400021 4.551604 6.194586 -0.215455 C 3.974302 3.838531 7.227852 0.173952 C 4.524178 4.557329 8.252771 -0.235889 C 4.495596 5.936604 8.212041 0.101536 C 9.928929 4.037318 0.736139 0.109020 C 9.719898 2.682234 0.868010 -0.216019 C 3.691682 7.439654 16.502204 -0.211315 C 3.848398 8.800852 16.398710 0.100360 C 0.616433 1.768765 0.353881 0.179997 C 0.392886 0.254461 0.465721 -0.224118 C 11.280171 9.084579 6.528770 0.598376 N 10.075368 7.588008 9.411063 -0.231948 N 10.647117 11.839742 9.476498 -0.220229 N 13.601263 13.924272 16.530748 -0.190236 N 4.523170 10.880454 7.281435 -0.231968 N 3.951421 6.628720 7.216000 -0.220251 N 0.997275 4.544190 0.161750 -0.190237 O 9.243427 9.907520 11.346726 -0.539157 O 8.358659 10.082937 9.353641 -0.543218 O 4.050005 11.511932 14.794060 -0.540434 O 6.248933 11.373949 15.158124 -0.590837 O 12.186215 9.615755 10.606747 -0.532739 O 3.561569 8.753448 9.110432 -0.582719 O 5.355111 8.560942 5.345772 -0.539194 O 6.239879 8.385525 7.338857 -0.543251 O 10.548533 6.956530 1.898438 -0.540433 O 8.349605 7.094513 1.534374 -0.590835 O 2.412323 8.852707 6.085751 -0.532760 O 11.036969 9.715014 7.582066 -0.582677 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 10.466572 9.705811 9.518396 0.859695 117.144611 0.22078935E+04 0.72155799E+05 18.745746 14.775723 0.987485 2.162338 0.994816 47.352467 124.853050 0.505432 0.370809 -1.183074 0.020883 0.011240 -0.007452 0.024859 -0.041943 0.025160 0.021845 0.392180 0.549187 -0.293307 0.102688 0.190619 24.621686 30.467478 0.583584 -4.173988 27.669929 2.311369 15.727650 2.870257 2 Co 4.131966 8.762651 7.174102 0.859870 117.135478 0.22076930E+04 0.72147105E+05 18.744023 14.774446 0.987654 2.162427 0.994815 47.348784 124.838653 0.505488 0.370779 -1.183107 -0.020867 -0.011226 0.007444 0.024837 -0.041793 0.025230 0.022093 0.391850 0.548925 -0.293097 0.102520 0.190577 24.619308 30.464411 0.583504 -4.173561 27.667220 2.311109 15.726294 2.870352 3 Co 1.313408 6.653301 0.000000 0.632345 167.059335 0.29813270E+04 0.10532770E+06 22.919216 16.671393 0.520842 1.978353 0.995950 52.466854 145.172969 0.495915 0.349595 -1.197227 0.000002 0.000000 0.000002 0.000003 -0.021245 0.201267 0.014372 0.303577 0.496951 -0.239003 -0.085302 0.324305 30.593409 17.593528 0.506116 -11.777366 37.282444 4.633669 36.904256 1.236388 4 H 5.890152 9.453788 9.589840 0.118322 1.010507 0.72740995E+01 0.71347501E+02 1.795035 1.674265 -1.539829 2.148978 0.992185 4.020791 12.124543 0.432122 1.445109 -0.672153 0.006871 -0.013817 -0.033829 0.037183 -0.003269 -0.003578 0.005290 -0.001147 0.013290 -0.005641 -0.003711 0.009351 1.872434 1.746716 -0.039602 -0.111931 1.572317 0.313752 2.298270 -0.000119 5 H 3.450829 10.449891 12.604505 0.125738 1.129398 0.84111591E+01 0.83368049E+02 1.767578 1.677496 -1.283403 2.278470 0.995793 3.508114 9.773136 0.492565 1.254580 -0.714568 -0.038255 0.003413 0.015636 0.041467 -0.000949 -0.009313 0.000140 0.020276 -0.017544 -0.009686 -0.007228 0.016914 1.811178 2.174493 -0.070112 -0.193765 1.419975 0.100179 1.839065 -0.000020 6 H 7.431246 10.867037 13.006794 0.131448 1.252901 0.95516073E+01 0.97497185E+02 1.884880 1.782498 -1.321136 2.266985 0.994668 3.531432 9.906533 0.481036 1.247421 -0.717296 0.033333 0.008506 0.023559 0.041695 0.006277 0.008416 0.001589 0.013338 -0.012957 -0.009066 -0.005935 0.015001 1.919038 2.238664 0.146637 0.261748 1.510173 0.207221 2.008278 0.000258 7 H 8.123801 7.667494 9.342791 0.097580 1.107816 0.76857692E+01 0.75564716E+02 1.841720 1.671401 -1.184200 2.314907 0.995155 3.756388 10.926681 0.457056 1.363029 -0.689862 -0.038887 0.027650 -0.000609 0.047719 -0.003750 -0.003380 0.003019 0.016816 -0.044943 -0.015816 -0.001366 0.017182 1.976469 2.233084 -0.660393 -0.018619 2.280926 0.055863 1.415397 0.000094 8 H 7.705578 5.432939 9.160843 0.120556 1.049672 0.74714998E+01 0.71895315E+02 1.678217 1.575579 -1.030464 2.390146 0.997670 3.450777 9.473003 0.510869 1.245960 -0.715783 -0.029308 -0.007411 -0.003795 0.030468 -0.002906 -0.002887 0.002373 0.005432 -0.049247 -0.016909 0.004278 0.012631 1.738392 2.242243 0.288954 0.082184 1.741955 -0.003289 1.230979 0.000225 9 H 1.609974 4.787224 9.224274 0.114683 1.191849 0.89071383E+01 0.89502789E+02 1.820951 1.717219 -1.197203 2.305874 0.995351 3.626415 10.151872 0.490979 1.241494 -0.716883 0.022059 -0.017953 -0.001340 0.028473 0.000171 0.002744 0.000406 -0.004970 -0.042400 -0.014533 0.004965 0.009569 1.870693 2.228244 -0.447951 -0.116808 2.033071 0.069376 1.350764 0.000224 10 H 1.924954 7.039158 9.397876 0.086727 1.250544 0.89586457E+01 0.91186537E+02 1.962250 1.777298 -1.282547 2.256035 0.993840 3.931975 11.499765 0.455102 1.322237 -0.697659 0.042080 0.014416 0.003628 0.044628 -0.002421 0.007567 0.002255 0.012758 -0.024626 -0.011800 -0.001516 0.013316 2.108036 2.873975 0.604985 0.013061 2.020407 0.056198 1.429727 -0.000050 11 H 9.627032 3.057503 8.187670 0.121452 1.111023 0.89931721E+01 0.90054983E+02 1.728725 1.717898 -0.679534 2.550228 0.999610 3.371002 9.241778 0.497048 1.230589 -0.722692 -0.002534 -0.004453 -0.027108 0.027588 0.002743 0.000493 0.001897 0.004976 0.031617 -0.009094 -0.001685 0.010779 1.717384 1.586169 -0.047869 -0.215828 1.707929 0.232158 1.858053 -0.000358 12 H 12.684825 16.205189 9.683318 0.115624 1.187167 0.95961816E+01 0.97602341E+02 1.796533 1.764522 -0.863104 2.459257 0.998162 3.485864 9.611199 0.494946 1.216709 -0.725211 0.011842 -0.009044 0.023365 0.027712 0.001582 0.006175 -0.004670 0.009694 0.010740 -0.009703 -0.000141 0.009845 1.812121 1.857506 -0.171723 0.204673 1.951817 -0.256178 1.627041 -0.000107 13 H 7.395600 3.166152 8.788600 0.110195 1.118924 0.85146495E+01 0.84283872E+02 1.735575 1.665467 -0.842311 2.466552 0.997884 3.501440 9.610319 0.506515 1.221621 -0.722484 -0.009599 0.007561 -0.023373 0.026374 0.003048 0.003091 -0.003112 0.003110 0.014590 -0.007359 0.000838 0.006521 1.781447 1.965367 -0.200798 0.373486 1.804074 -0.190075 1.574901 0.000070 14 H 7.772770 3.178352 10.312625 0.121377 1.159947 0.91873449E+01 0.91477017E+02 1.705956 1.677727 -0.698423 2.539691 0.999631 3.263839 8.606675 0.535427 1.148904 -0.743366 -0.000600 0.007967 0.026818 0.027983 0.001055 -0.003453 0.002302 0.007437 0.023813 -0.008337 -0.001056 0.009392 1.703969 1.515647 -0.063817 -0.176682 1.732315 0.191825 1.863945 -0.000186 15 H 11.617336 12.073599 11.163943 0.105961 1.138500 0.81111591E+01 0.79558066E+02 1.779243 1.648350 -0.883345 2.465707 0.999020 3.404949 9.393818 0.497116 1.256167 -0.715329 0.019014 -0.023089 0.039453 0.049509 0.000562 0.013481 -0.003246 -0.008067 0.035805 -0.016661 -0.002037 0.018699 1.844008 1.680695 -0.320519 0.386236 1.909583 -0.423500 1.941746 0.000126 16 H 11.579064 14.366877 11.217359 0.132121 1.004541 0.71988605E+01 0.67411440E+02 1.534021 1.476910 -0.811596 2.504058 0.999699 3.038856 7.761284 0.575653 1.136254 -0.745719 0.011663 0.015034 0.027510 0.033450 -0.000140 0.013060 0.000942 -0.023276 0.013722 -0.020690 0.009094 0.011595 1.538537 1.337953 0.140719 0.231839 1.579459 0.225174 1.698200 0.000311 17 H 9.682724 14.349479 7.718611 0.125241 1.075702 0.77867413E+01 0.74677448E+02 1.631276 1.554363 -0.882588 2.462576 0.999302 3.190262 8.360744 0.548899 1.163537 -0.738173 -0.012342 0.014306 -0.025578 0.031800 0.001066 0.011928 -0.001635 -0.022354 0.016532 -0.019697 0.008175 0.011522 1.655282 1.647457 -0.212639 0.314656 1.691036 -0.266983 1.627354 0.000330 18 H 9.720415 12.063141 7.773696 0.094401 1.192759 0.86877973E+01 0.86403511E+02 1.814747 1.691356 -0.916032 2.440696 0.998633 3.428408 9.421991 0.498761 1.234786 -0.720786 -0.020404 -0.025147 -0.037757 0.049742 0.004089 0.015563 0.002966 -0.008559 0.029603 -0.018192 -0.001433 0.019625 1.879058 1.772589 0.253657 0.307270 2.014934 0.428241 1.849652 -0.000011 19 H 5.315519 13.846942 15.629186 0.105393 1.251076 0.88677216E+01 0.88819577E+02 1.876648 1.707202 -1.199715 2.312701 0.995539 3.546432 9.843593 0.496158 1.232506 -0.719710 0.036386 -0.026775 -0.018198 0.048703 0.001195 -0.013560 0.002139 0.013493 -0.017274 -0.014235 -0.003289 0.017524 1.956922 1.904388 -0.518987 -0.328869 2.284661 0.410459 1.681718 -0.000346 20 H 5.639317 16.093282 15.388814 0.131581 1.045709 0.75209396E+01 0.71002677E+02 1.560471 1.497926 -0.817313 2.500584 0.999694 3.041464 7.728402 0.579914 1.118767 -0.750721 0.027751 0.009396 -0.016865 0.033806 -0.000521 -0.013970 0.000478 -0.005901 -0.038527 -0.020864 0.009168 0.011696 1.560408 1.707109 0.200726 -0.303344 1.517506 -0.095484 1.456609 0.000012 21 H 10.237795 11.598316 0.495767 0.131843 1.041603 0.74867742E+01 0.70549304E+02 1.551935 1.490951 -0.832383 2.492939 0.999638 3.031738 7.678614 0.583774 1.113432 -0.752156 -0.024298 0.019157 0.010118 0.032554 -0.000579 -0.011201 0.000434 -0.000537 -0.042250 -0.018961 0.007200 0.011761 1.547109 1.648232 -0.262571 -0.195412 1.654659 0.115007 1.338435 0.000019 22 H 9.977078 9.346458 0.701085 0.099836 1.301589 0.93658223E+01 0.95179379E+02 1.937785 1.763851 -1.090091 2.363510 0.996242 3.589241 10.062666 0.483838 1.245687 -0.717192 -0.041190 -0.012702 0.024397 0.049530 -0.004956 -0.013732 -0.000281 0.008175 -0.030107 -0.017563 0.000173 0.017390 2.023018 2.258004 0.462347 -0.554726 1.909007 -0.360844 1.902042 -0.000355 23 H 10.718094 5.351140 16.271847 0.112452 1.198327 0.94960310E+01 0.95337447E+02 1.740453 1.701834 -0.792019 2.493375 0.998999 3.337307 8.837710 0.533410 1.143730 -0.744186 -0.016361 0.014032 0.011884 0.024613 -0.001179 0.001164 0.002509 0.006100 0.002012 -0.004907 0.001665 0.003242 1.730038 1.989819 -0.224499 0.047308 1.771750 0.020718 1.428544 -0.000006 24 H 1.943649 5.100722 15.358767 0.112641 1.187615 0.92629892E+01 0.92420537E+02 1.730511 1.681089 -0.729639 2.521653 0.999511 3.309011 8.735125 0.536571 1.144093 -0.744138 0.019469 0.008058 -0.015540 0.026181 0.001155 -0.000823 0.000157 0.007318 0.010391 -0.005578 0.001745 0.003833 1.745414 1.446187 0.116342 -0.217409 1.605161 -0.134491 2.184892 -0.000097 25 H 8.708386 9.014674 7.102658 0.118323 1.010501 0.72740485E+01 0.71346875E+02 1.795029 1.674260 -1.539828 2.148979 0.992185 4.020776 12.124487 0.432122 1.445109 -0.672153 -0.006872 0.013815 0.033830 0.037182 -0.003269 -0.003579 0.005290 -0.001145 0.013289 -0.005640 -0.003711 0.009351 1.872427 1.746709 -0.039601 -0.111930 1.572312 0.313750 2.298261 -0.000119 26 H 11.147709 8.018571 4.087993 0.125739 1.129382 0.84110094E+01 0.83366165E+02 1.767560 1.677480 -1.283389 2.278477 0.995793 3.508084 9.773018 0.492568 1.254579 -0.714569 0.038255 -0.003413 -0.015635 0.041468 -0.000948 -0.009312 0.000140 0.020277 -0.017544 -0.009685 -0.007229 0.016914 1.811159 2.174468 -0.070111 -0.193761 1.419963 0.100177 1.839045 -0.000020 27 H 7.167292 7.601425 3.685704 0.131449 1.252897 0.95515713E+01 0.97496751E+02 1.884878 1.782497 -1.321137 2.266986 0.994668 3.531426 9.906521 0.481035 1.247423 -0.717296 -0.033334 -0.008506 -0.023558 0.041695 0.006277 0.008415 0.001589 0.013338 -0.012957 -0.009066 -0.005935 0.015000 1.919037 2.238662 0.146637 0.261747 1.510172 0.207221 2.008276 0.000258 28 H 6.474737 10.800968 7.349707 0.097582 1.107811 0.76857223E+01 0.75564130E+02 1.841715 1.671395 -1.184197 2.314910 0.995155 3.756371 10.926618 0.457057 1.363028 -0.689862 0.038888 -0.027650 0.000608 0.047720 -0.003750 -0.003380 0.003019 0.016815 -0.044942 -0.015816 -0.001366 0.017182 1.976463 2.233078 -0.660393 -0.018620 2.280918 0.055863 1.415392 0.000094 29 H 6.892960 13.035523 7.531655 0.120557 1.049673 0.74715079E+01 0.71895400E+02 1.678217 1.575579 -1.030472 2.390142 0.997670 3.450777 9.472998 0.510869 1.245958 -0.715783 0.029308 0.007412 0.003795 0.030468 -0.002905 -0.002887 0.002373 0.005432 -0.049246 -0.016909 0.004278 0.012631 1.738392 2.242243 0.288954 0.082184 1.741954 -0.003289 1.230979 0.000225 30 H 12.988564 13.681238 7.468224 0.114685 1.191846 0.89071132E+01 0.89502466E+02 1.820948 1.717216 -1.197212 2.305871 0.995351 3.626406 10.151840 0.490980 1.241493 -0.716883 -0.022058 0.017953 0.001340 0.028473 0.000171 0.002744 0.000406 -0.004970 -0.042399 -0.014533 0.004965 0.009569 1.870690 2.228241 -0.447951 -0.116808 2.033067 0.069376 1.350762 0.000224 31 H 2.653984 11.429304 7.294622 0.086727 1.250550 0.89586896E+01 0.91187000E+02 1.962247 1.777295 -1.282548 2.256033 0.993840 3.931974 11.499724 0.455105 1.322226 -0.697661 -0.042079 -0.014415 -0.003628 0.044628 -0.002422 0.007567 0.002255 0.012757 -0.024620 -0.011799 -0.001516 0.013315 2.108033 2.873973 0.604985 0.013061 2.020402 0.056198 1.429725 -0.000050 32 H 4.971506 15.410959 8.504828 0.121453 1.111022 0.89931691E+01 0.90054964E+02 1.728726 1.717899 -0.679539 2.550226 0.999610 3.371001 9.241782 0.497047 1.230591 -0.722692 0.002534 0.004454 0.027108 0.027588 0.002742 0.000493 0.001897 0.004977 0.031617 -0.009094 -0.001685 0.010779 1.717385 1.586170 -0.047869 -0.215828 1.707930 0.232158 1.858054 -0.000358 33 H 1.913713 2.263273 7.009180 0.115624 1.187167 0.95961831E+01 0.97602342E+02 1.796532 1.764521 -0.863108 2.459255 0.998162 3.485862 9.611187 0.494946 1.216708 -0.725211 -0.011842 0.009044 -0.023365 0.027712 0.001582 0.006175 -0.004670 0.009695 0.010740 -0.009703 -0.000142 0.009845 1.812120 1.857505 -0.171723 0.204673 1.951815 -0.256177 1.627040 -0.000107 34 H 7.202938 15.302310 7.903898 0.110195 1.118927 0.85146780E+01 0.84284222E+02 1.735577 1.665469 -0.842314 2.466551 0.997884 3.501446 9.610338 0.506515 1.221620 -0.722484 0.009599 -0.007560 0.023373 0.026374 0.003048 0.003091 -0.003112 0.003110 0.014590 -0.007359 0.000838 0.006521 1.781450 1.965370 -0.200799 0.373486 1.804077 -0.190076 1.574903 0.000069 35 H 4.198953 1.983508 6.379873 0.121376 1.159948 0.91873521E+01 0.91477075E+02 1.705954 1.677725 -0.698426 2.539688 0.999631 3.263842 8.606672 0.535429 1.148901 -0.743367 0.000600 -0.007967 -0.026818 0.027983 0.001055 -0.003453 0.002302 0.007437 0.023813 -0.008337 -0.001056 0.009393 1.703967 1.515645 -0.063817 -0.176682 1.732313 0.191825 1.863943 -0.000186 36 H 2.981202 6.394863 5.528555 0.105962 1.138484 0.81110161E+01 0.79556330E+02 1.779229 1.648338 -0.883318 2.465721 0.999021 3.404920 9.393725 0.497116 1.256171 -0.715328 -0.019014 0.023089 -0.039453 0.049510 0.000562 0.013481 -0.003246 -0.008067 0.035803 -0.016661 -0.002037 0.018698 1.843993 1.680682 -0.320516 0.386232 1.909566 -0.423495 1.941731 0.000127 37 H 3.019474 4.101585 5.475139 0.132121 1.004543 0.71988755E+01 0.67411594E+02 1.534021 1.476910 -0.811601 2.504055 0.999699 3.038858 7.761282 0.575654 1.136251 -0.745720 -0.011663 -0.015035 -0.027510 0.033450 -0.000140 0.013060 0.000942 -0.023276 0.013722 -0.020690 0.009094 0.011595 1.538537 1.337953 0.140719 0.231839 1.579458 0.225175 1.698201 0.000311 38 H 4.915814 4.118983 8.973887 0.125241 1.075704 0.77867632E+01 0.74677701E+02 1.631278 1.554364 -0.882594 2.462573 0.999302 3.190264 8.360748 0.548899 1.163536 -0.738174 0.012342 -0.014306 0.025578 0.031800 0.001066 0.011928 -0.001635 -0.022354 0.016532 -0.019697 0.008175 0.011522 1.655284 1.647459 -0.212639 0.314657 1.691037 -0.266984 1.627356 0.000330 39 H 4.878123 6.405321 8.918802 0.094404 1.192758 0.86877814E+01 0.86403331E+02 1.814747 1.691356 -0.916049 2.440690 0.998633 3.428401 9.421977 0.498761 1.234788 -0.720785 0.020405 0.025148 0.037758 0.049743 0.004089 0.015563 0.002967 -0.008557 0.029603 -0.018191 -0.001434 0.019626 1.879058 1.772589 0.253658 0.307271 2.014934 0.428242 1.849652 -0.000011 40 H 9.283019 4.621520 1.063312 0.105393 1.251075 0.88677165E+01 0.88819495E+02 1.876645 1.707200 -1.199717 2.312700 0.995539 3.546431 9.843582 0.496159 1.232504 -0.719710 -0.036386 0.026775 0.018198 0.048703 0.001195 -0.013560 0.002139 0.013494 -0.017274 -0.014235 -0.003289 0.017524 1.956919 1.904385 -0.518986 -0.328868 2.284657 0.410458 1.681716 -0.000346 41 H 8.959221 2.375180 1.303684 0.131581 1.045708 0.75209283E+01 0.71002529E+02 1.560468 1.497923 -0.817315 2.500583 0.999694 3.041463 7.728392 0.579916 1.118765 -0.750722 -0.027751 -0.009396 0.016865 0.033806 -0.000521 -0.013970 0.000478 -0.005901 -0.038527 -0.020864 0.009168 0.011696 1.560406 1.707106 0.200726 -0.303343 1.517503 -0.095484 1.456607 0.000011 42 H 4.360743 6.870146 16.196731 0.131844 1.041603 0.74867668E+01 0.70549218E+02 1.551934 1.490951 -0.832385 2.492938 0.999638 3.031737 7.678611 0.583774 1.113431 -0.752156 0.024298 -0.019157 -0.010118 0.032554 -0.000579 -0.011201 0.000434 -0.000537 -0.042251 -0.018960 0.007200 0.011761 1.547108 1.648231 -0.262571 -0.195412 1.654658 0.115007 1.338434 0.000019 43 H 4.621460 9.122004 15.991413 0.099836 1.301588 0.93658151E+01 0.95179305E+02 1.937786 1.763851 -1.090085 2.363513 0.996242 3.589241 10.062672 0.483837 1.245689 -0.717192 0.041190 0.012702 -0.024397 0.049530 -0.004956 -0.013732 -0.000281 0.008175 -0.030107 -0.017563 0.000173 0.017390 2.023018 2.258004 0.462347 -0.554726 1.909007 -0.360845 1.902043 -0.000355 44 H 3.880444 13.117322 0.420651 0.112450 1.198353 0.94962779E+01 0.95340504E+02 1.740474 1.701853 -0.792033 2.493367 0.998999 3.337336 8.837801 0.533409 1.143726 -0.744187 0.016361 -0.014032 -0.011885 0.024614 -0.001180 0.001164 0.002510 0.006100 0.002011 -0.004907 0.001666 0.003242 1.730059 1.989850 -0.224506 0.047307 1.771770 0.020719 1.428557 -0.000006 45 H 12.654889 13.367740 1.333731 0.112638 1.187639 0.92632156E+01 0.92423313E+02 1.730531 1.681106 -0.729652 2.521644 0.999511 3.309038 8.735206 0.536570 1.144089 -0.744139 -0.019469 -0.008058 0.015540 0.026181 0.001155 -0.000823 0.000157 0.007318 0.010392 -0.005578 0.001745 0.003833 1.745434 1.446201 0.116345 -0.217417 1.605176 -0.134494 2.184926 -0.000096 46 C 6.873169 10.171002 11.199164 -0.009278 41.289094 0.42645824E+03 0.99148496E+04 10.360911 6.845467 0.044762 2.022732 0.999267 26.976243 75.541771 0.639345 0.412060 -1.073786 -0.037027 -0.000857 0.018430 0.041369 0.000699 0.014688 -0.007029 0.001162 0.030001 -0.015607 -0.004777 0.020384 14.134542 21.510557 -0.785235 -4.821527 6.295906 3.035616 14.597162 0.002087 47 C 5.770367 9.774694 10.454178 -0.147305 38.950714 0.49045311E+03 0.11992432E+05 10.291413 7.605060 -0.329163 1.856745 0.999025 31.325748 94.625362 0.566444 0.442221 -1.038791 -0.002822 0.008158 0.022336 0.023946 -0.015458 -0.010349 -0.006009 -0.086318 0.021311 -0.051551 0.008757 0.042794 12.720418 20.173879 0.924210 0.076772 6.257148 2.226733 11.730227 -0.001482 48 C 4.494800 9.852512 10.984665 -0.035226 40.909127 0.44300311E+03 0.10397593E+05 10.254703 6.959521 0.049567 2.013961 0.999426 27.578139 77.584704 0.636498 0.409999 -1.075172 0.039752 0.012795 0.028035 0.050298 -0.005241 -0.010914 0.001436 -0.002800 -0.005281 -0.012545 0.000365 0.012180 13.495766 18.203844 1.987701 2.796963 6.887385 4.054249 15.396070 0.005268 49 C 4.310164 10.363074 12.259638 -0.138634 37.497893 0.46268665E+03 0.11103785E+05 9.895846 7.293085 -0.160928 1.908964 0.999426 30.585568 90.299736 0.592046 0.431089 -1.049770 0.015827 -0.004230 -0.005472 0.017272 -0.008854 -0.025783 -0.024858 -0.011561 -0.084987 -0.051252 0.020492 0.030759 11.991347 11.637923 0.843080 1.881101 6.598723 4.355080 17.737394 -0.001706 50 C 5.414083 10.747748 13.029830 -0.013256 42.383429 0.44019065E+03 0.10301609E+05 10.521939 6.929812 -0.010815 1.997105 0.999358 27.296698 76.353233 0.639747 0.409104 -1.077174 0.010181 -0.017969 -0.034054 0.039827 -0.004853 0.008027 -0.003388 0.017691 -0.031923 -0.013410 -0.004598 0.018008 14.448601 13.442147 -0.553554 -3.196844 7.150663 5.593891 22.752992 -0.001878 51 C 6.692909 10.632359 12.493166 -0.123078 37.690874 0.44779033E+03 0.10679789E+05 10.000738 7.210165 -0.220566 1.896884 0.999265 30.357952 89.927725 0.589890 0.435358 -1.045123 -0.013399 -0.015178 -0.001500 0.020302 0.007384 0.028138 -0.024507 -0.046364 -0.065910 -0.052165 0.008607 0.043558 12.423831 14.519419 -1.104783 -4.962961 6.203041 3.608105 16.549033 -0.001882 52 C 8.236398 10.059936 10.597733 0.550828 25.229878 0.26626145E+03 0.56043966E+04 8.009448 5.781151 -0.157605 1.994195 0.999261 23.091744 65.319989 0.618207 0.470708 -1.019804 0.044605 -0.001889 -0.021953 0.049751 0.026295 0.021174 0.020379 -0.164297 -0.090956 -0.078151 -0.027349 0.105500 10.408322 16.988980 -1.316363 -3.838550 4.918377 0.537259 9.317608 -0.006013 53 C 5.221207 11.268589 14.425824 0.557978 26.504111 0.27386626E+03 0.57997495E+04 8.243058 5.871778 -0.157270 1.992016 0.999378 23.231930 65.715670 0.612637 0.472098 -1.020009 -0.024318 0.023987 0.046744 0.057894 0.017425 -0.008129 -0.043235 -0.114833 -0.158492 -0.065630 -0.033506 0.099136 10.574975 9.436937 -1.012968 -2.391107 6.056795 3.728709 16.231193 -0.001746 54 C 8.844590 7.079916 9.327434 0.106361 28.245605 0.34056540E+03 0.75930847E+04 8.331537 6.333968 -0.092284 1.990880 0.999089 26.367468 75.773752 0.621879 0.441756 -1.040244 0.049002 -0.005521 -0.006486 0.049737 -0.019312 -0.000359 -0.004223 0.040426 0.133082 -0.050309 0.005736 0.044574 9.941628 10.925522 0.110785 0.190084 14.507525 0.345878 4.391835 -0.006881 55 C 8.585173 5.730444 9.219267 -0.212901 34.328947 0.43661106E+03 0.10264674E+05 9.141007 6.937439 0.284937 2.063382 0.999666 29.638799 84.909186 0.630262 0.413366 -1.067303 0.000786 0.018128 -0.013004 0.022324 0.009860 0.006569 0.002518 0.019445 -0.033200 -0.012622 -0.008304 0.020926 10.926776 10.628252 -0.079303 0.310529 17.668466 0.083452 4.483611 0.002207 56 C 9.619214 4.818420 9.196064 0.179674 32.406972 0.36338116E+03 0.81123212E+04 8.942419 6.380092 0.072279 2.051543 0.999302 24.735966 67.750085 0.653132 0.420071 -1.069241 -0.008368 -0.034776 -0.004492 0.036050 0.016631 0.003918 -0.001685 -0.047743 -0.006458 -0.028696 -0.001480 0.030176 11.557472 10.492271 2.161221 -0.002719 19.876941 0.074571 4.303204 -0.009821 57 C 10.890960 5.351400 9.254321 -0.226627 34.417285 0.44853698E+03 0.10637446E+05 9.179595 7.046308 0.128954 2.006887 0.999271 30.296710 87.740939 0.622172 0.415103 -1.064069 0.002310 0.013652 -0.004234 0.014479 -0.018712 0.002994 0.001230 -0.009644 -0.028931 -0.016031 -0.008137 0.024168 10.837234 11.903836 2.231212 -0.247030 16.103893 0.415780 4.503972 0.002067 58 C 11.074558 6.713405 9.359984 0.103977 27.661231 0.33430332E+03 0.74240750E+04 8.209319 6.258225 -0.063872 1.997862 0.999157 26.436430 75.992627 0.627786 0.439332 -1.040959 -0.048768 0.014813 -0.001277 0.050984 0.008245 0.004342 -0.005322 0.050563 0.152413 -0.052337 0.000954 0.051383 9.767496 11.180469 0.824807 0.005057 13.940139 0.379190 4.181880 -0.006763 59 C 9.420372 3.332469 9.094073 -0.235551 30.315381 0.41822281E+03 0.97754156E+04 8.579485 6.776192 -0.114250 1.952164 0.998344 29.671907 86.138472 0.636478 0.411713 -1.063100 -0.089828 0.021725 0.027124 0.096315 0.028002 0.005224 -0.012975 0.051608 0.015555 -0.044597 0.009105 0.035492 10.746312 9.166367 3.617784 -0.676065 17.455565 -0.482491 5.617004 -0.000971 60 C 10.658165 16.142835 9.442946 -0.244081 31.002096 0.42469729E+03 0.99542145E+04 8.706841 6.838757 -0.133169 1.942402 0.998703 29.802448 86.332658 0.632809 0.412958 -1.063443 0.088007 -0.009517 -0.023725 0.091644 0.026927 0.003652 -0.011873 0.010714 0.038036 -0.036501 0.012835 0.023667 10.842753 9.341518 2.635506 -0.314495 17.341042 -0.866852 5.845697 -0.000343 61 C 11.206868 12.536017 10.469034 0.107125 25.761453 0.32464318E+03 0.71196349E+04 7.689952 6.090084 0.147183 2.066608 0.999763 25.780001 72.397350 0.651903 0.428422 -1.053005 -0.031495 -0.009296 -0.032806 0.046417 -0.002350 -0.009570 -0.009506 0.066109 0.053522 -0.043665 0.012409 0.031256 8.750414 5.796487 -0.071911 2.013720 13.211625 -0.105611 7.243130 -0.007413 62 C 11.198517 13.916858 10.497912 -0.215460 31.404590 0.42621295E+03 0.99315657E+04 8.536327 6.817537 0.314164 2.070665 0.999788 29.329371 82.872246 0.642770 0.408940 -1.073245 -0.006242 -0.010696 0.006307 0.013898 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10.879581 13.663734 -0.004707 0.084892 13.988322 0.397790 4.986686 0.024416 101 N 10.647117 11.839742 9.476498 -0.220229 35.612364 0.53060532E+03 0.12892388E+05 9.105637 7.510770 -0.028843 2.013895 0.998953 27.964590 77.349437 0.632289 0.398684 -1.094138 -0.012065 0.154555 0.005054 0.155107 -0.000082 0.008429 0.000122 0.131179 0.187149 -0.096781 0.032055 0.064726 10.446917 7.747993 0.811784 2.262126 14.931997 0.305543 8.660762 0.026422 102 N 13.601263 13.924272 16.530748 -0.190236 34.622206 0.48489658E+03 0.11471171E+05 8.789399 7.065608 0.272941 2.114017 0.999567 27.083223 72.911192 0.670604 0.386083 -1.107597 0.024592 0.130237 -0.006117 0.132680 -0.020964 -0.019654 0.013479 0.098996 0.078169 -0.067750 0.010981 0.056769 9.739510 8.996112 0.297211 -3.231602 12.868542 0.129598 7.353874 -0.009429 103 N 4.523170 10.880454 7.281435 -0.231968 36.426983 0.51300890E+03 0.12356714E+05 9.202905 7.340931 0.162714 2.072571 0.999308 27.942791 76.882612 0.645534 0.393921 -1.097739 0.028122 0.157370 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0.486538 2.196782 0.998651 27.462108 71.105833 0.748187 0.353048 -1.142729 -0.007619 0.009871 0.003627 0.012986 -0.011204 0.045624 0.005057 0.036750 -0.133231 -0.065470 0.003844 0.061627 8.584929 13.137583 -0.754017 0.556586 5.366459 0.019973 7.250745 0.046556 107 O 8.358659 10.082937 9.353641 -0.543218 37.747484 0.60181673E+03 0.14900621E+05 9.081441 7.698644 0.123342 2.093566 0.994166 27.904907 74.760076 0.669839 0.369314 -1.129472 -0.010337 -0.010966 0.018695 0.024013 0.016142 -0.024105 0.006163 -0.055416 0.114027 -0.057549 0.013059 0.044489 10.557919 12.372081 -0.693571 -2.910256 7.318218 0.432358 11.983457 0.045626 108 O 4.050005 11.511932 14.794060 -0.540434 39.400360 0.54126811E+03 0.13064277E+05 9.286626 7.204363 0.172133 2.085798 0.998478 28.205052 74.858081 0.705705 0.359592 -1.135863 0.048098 -0.004404 0.014212 0.050346 -0.006190 -0.049241 0.001870 0.011517 -0.020405 -0.048850 -0.002863 0.051713 11.566903 11.463125 -2.068481 -6.262798 7.707171 2.943758 15.530412 -0.012634 109 O 6.248933 11.373949 15.158124 -0.590837 30.798129 0.48048626E+03 0.11225777E+05 7.638373 6.667061 0.676450 2.226987 0.999571 28.547124 73.870397 0.755704 0.346912 -1.149287 0.003689 -0.000797 -0.022199 0.022517 0.027182 0.078284 -0.037291 -0.013932 -0.217522 -0.127270 0.053581 0.073689 8.241933 9.069347 0.496224 2.640806 5.647269 1.272686 10.009181 0.003953 110 O 12.186215 9.615755 10.606747 -0.532739 37.895340 0.52023328E+03 0.12434056E+05 9.070563 7.102745 0.126016 2.094647 0.996500 27.468332 72.570981 0.704703 0.363652 -1.132561 0.010227 -0.016899 0.000094 0.019753 -0.027217 -0.026624 -0.028383 0.024811 -0.074392 -0.059868 0.016438 0.043430 11.210747 19.888568 -1.238706 0.503266 6.922491 0.618427 6.821181 0.046371 111 O 3.561569 8.753448 9.110432 -0.582719 44.694297 0.66891841E+03 0.17050241E+05 10.123092 8.147692 -0.122397 1.990514 0.995968 29.213045 80.093728 0.645686 0.372158 -1.124352 -0.008118 0.008392 0.034734 0.036644 -0.012413 -0.026613 -0.007713 -0.072241 0.068474 -0.058888 0.025400 0.033488 11.706513 9.597676 0.081891 -1.656079 10.707773 5.229080 14.814090 0.046589 112 O 5.355111 8.560942 5.345772 -0.539194 29.965509 0.46374342E+03 0.10753354E+05 7.602105 6.607536 0.486611 2.196796 0.998651 27.462578 71.107323 0.748182 0.353047 -1.142729 0.007619 -0.009874 -0.003633 0.012990 -0.011201 0.045637 0.005060 0.036730 -0.133257 -0.065488 0.003859 0.061629 8.585085 13.137835 -0.754031 0.556588 5.366542 0.019973 7.250877 0.046540 113 O 6.239879 8.385525 7.338857 -0.543251 37.748387 0.60183470E+03 0.14901168E+05 9.081556 7.698738 0.123442 2.093587 0.994167 27.905347 74.761373 0.669838 0.369312 -1.129474 0.010344 0.010967 -0.018695 0.024016 0.016152 -0.024101 0.006166 -0.055432 0.114030 -0.057559 0.013071 0.044488 10.558056 12.372252 -0.693582 -2.910291 7.318305 0.432366 11.983610 0.045615 114 O 10.548533 6.956530 1.898438 -0.540433 39.400298 0.54126704E+03 0.13064245E+05 9.286617 7.204357 0.172141 2.085802 0.998478 28.205025 74.857989 0.705705 0.359592 -1.135863 -0.048097 0.004403 -0.014211 0.050345 -0.006189 -0.049241 0.001870 0.011521 -0.020409 -0.048850 -0.002864 0.051714 11.566891 11.463115 -2.068481 -6.262792 7.707166 2.943756 15.530391 -0.012633 115 O 8.349605 7.094513 1.534374 -0.590835 30.798070 0.48048515E+03 0.11225743E+05 7.638354 6.667045 0.676451 2.226986 0.999571 28.547144 73.870389 0.755706 0.346911 -1.149287 -0.003690 0.000798 0.022199 0.022517 0.027182 0.078286 -0.037290 -0.013932 -0.217521 -0.127271 0.053581 0.073690 8.241911 9.069323 0.496222 2.640799 5.647257 1.272681 10.009154 0.003954 116 O 2.412323 8.852707 6.085751 -0.532760 37.895794 0.52024103E+03 0.12434283E+05 9.070621 7.102789 0.126057 2.094654 0.996501 27.468574 72.571654 0.704702 0.363651 -1.132562 -0.010227 0.016893 -0.000111 0.019748 -0.027227 -0.026631 -0.028380 0.024785 -0.074396 -0.059872 0.016438 0.043434 11.210819 19.888701 -1.238715 0.503280 6.922529 0.618430 6.821226 0.046367 117 O 11.036969 9.715014 7.582066 -0.582677 44.692954 0.66889383E+03 0.17049475E+05 10.122946 8.147581 -0.122520 1.990488 0.995967 29.212470 80.092092 0.645685 0.372161 -1.124348 0.008102 -0.008408 -0.034731 0.036642 -0.012432 -0.026612 -0.007713 -0.072221 0.068514 -0.058890 0.025400 0.033490 11.706331 9.597498 0.081888 -1.656052 10.707622 5.228998 14.813873 0.046610 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.276684 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= 160133 The rms potential error without charges in kcal/mol is= 11.33009 The rms potential error with partial charges in kcal/mol is= 0.66173 The RRMSE value at monopole order= 0.05840 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.67545 The RRMSE value at monopole order with cloud penetration is= 0.05962 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.34322 The RRMSE value at dipole order= 0.03029 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.33053 The RRMSE value at dipole order with cloud penetration= 0.02917 ****************************************************** 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.