109 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.141000 0.000000 0.000000 }, { -1.834612 9.491316 0.000000 }, { -0.195864 -2.689340 13.590074 }] Co 7.640066 -0.345142 3.635752 0.855504 Co -0.529542 7.147118 9.954322 0.855464 Co -0.097932 -1.344670 6.795037 0.897719 H 3.790743 1.394090 2.677245 0.158264 H 4.774696 2.549345 2.283132 0.153054 H 1.339936 0.219672 2.060255 0.117097 H 0.178770 8.532456 0.020385 0.142906 H 5.873977 7.044584 1.308724 0.113412 H 5.342098 3.731070 12.652359 0.130032 H 5.266921 2.016115 11.088141 0.133762 H 0.135769 1.880738 11.052807 0.125764 H 0.209270 3.568215 12.645564 0.129148 H 5.478196 -0.363256 10.411356 0.136273 H 4.312774 7.664992 8.576696 0.121847 H -0.272942 0.960418 8.878395 0.101717 H 4.640145 6.101902 6.604776 0.150187 H 3.279077 6.764574 6.220177 0.156168 H 5.209037 4.317587 4.503751 0.113192 H 2.310258 1.604812 4.327080 0.112183 H 1.677099 5.098833 6.129123 0.127033 H 0.207212 3.100021 6.574878 0.150118 H -0.253240 3.452321 5.120740 0.137570 H 3.319781 5.407886 10.912829 0.158271 H 2.335828 4.252631 11.306942 0.153063 H 5.770588 6.582304 11.529819 0.117100 H 7.127618 0.958860 -0.020385 0.142908 H 1.236547 -0.242608 12.281350 0.113419 H 1.768426 3.070906 0.937715 0.130034 H 1.843603 4.785861 2.501933 0.133762 H 6.974755 4.921238 2.537267 0.125764 H 6.901254 3.233761 0.944510 0.129147 H 1.632328 7.165232 3.178718 0.136269 H 2.797750 -0.863016 5.013378 0.121845 H 7.383466 5.841558 4.711679 0.101717 H 2.470379 0.700074 6.985298 0.150190 H 3.831447 0.037402 7.369897 0.156171 H 1.901487 2.484389 9.086323 0.113195 H 4.800266 5.197164 9.262994 0.112186 H 5.433425 1.703143 7.460951 0.127036 H 6.903312 3.701955 7.015196 0.150122 H 7.363764 3.349655 8.469334 0.137572 C 4.463488 1.995836 3.003406 -0.410710 C -0.967999 9.021923 1.652553 -0.040221 C -0.588258 8.376682 0.524577 -0.103271 C 6.644719 7.561355 1.248928 0.083800 C 7.345045 3.780423 12.815440 0.173855 C 6.129682 3.344128 12.343864 -0.165292 C 6.085712 2.323615 11.404790 -0.145320 C 7.260499 1.768014 10.941369 0.169637 C -0.652557 2.240471 11.388482 -0.162071 C -0.607784 3.249879 12.335710 -0.148888 C 6.240285 -0.275314 9.885420 -0.104100 C 6.616317 -1.078332 8.868882 -0.029288 C 8.110090 0.442982 9.027886 0.095792 C 4.738121 7.140237 4.873401 0.664339 C 4.033019 6.265967 5.866835 -0.408996 C 3.523429 4.939497 5.380310 0.196891 C 4.334145 4.066524 4.698089 -0.243138 C 3.890724 2.838225 4.295822 0.161677 C 2.610211 2.444285 4.593445 -0.265466 C 1.771285 3.282013 5.281103 0.191143 C 2.242945 4.525467 5.664343 -0.255945 C 0.355359 2.901187 5.637163 -0.410863 C 0.020583 1.450916 5.392541 0.699307 C 5.613718 1.210218 3.572830 0.615611 C 2.647036 4.806140 10.586668 -0.410714 C 8.078523 -2.219947 11.937521 -0.040223 C 7.698782 -1.574706 13.065497 -0.103272 C 0.465805 -0.759379 12.341146 0.083794 C -0.234521 3.021553 0.774634 0.173854 C 0.980842 3.457848 1.246210 -0.165294 C 1.024812 4.478361 2.185284 -0.145317 C -0.149975 5.033962 2.648705 0.169636 C 7.763081 4.561505 2.201592 -0.162070 C 7.718308 3.552097 1.254364 -0.148890 C 0.870239 7.077290 3.704654 -0.104098 C 0.494207 7.880308 4.721192 -0.029288 C -0.999566 6.358994 4.562188 0.095789 C 2.372403 -0.338261 8.716673 0.664342 C 3.077505 0.536009 7.723239 -0.408997 C 3.587095 1.862479 8.209764 0.196894 C 2.776379 2.735452 8.891985 -0.243137 C 3.219800 3.963751 9.294252 0.161679 C 4.500313 4.357691 8.996629 -0.265464 C 5.339239 3.519963 8.308971 0.191146 C 4.867579 2.276509 7.925731 -0.255943 C 6.755165 3.900789 7.952911 -0.410864 C 7.089941 5.351060 8.197533 0.699303 C 1.496806 5.591758 10.017244 0.615615 N 6.976081 8.503629 2.103743 -0.290815 N 7.572910 7.442186 0.273160 0.015106 N 7.202443 0.695283 9.992781 0.017085 N 7.797966 -0.621747 8.326638 -0.288165 N 0.134443 -1.701653 11.486331 -0.290808 N -0.462386 -0.640210 13.316914 0.015107 N -0.091919 6.106693 3.597293 0.017084 N -0.687442 7.423723 5.263436 -0.288169 O 5.529823 8.056493 5.327309 -0.608195 O 4.561883 7.049417 3.658448 -0.561870 O 0.225020 0.642025 6.319384 -0.583913 O -0.427564 1.163230 4.265924 -0.570535 O 6.093737 0.384010 2.472034 -0.656096 O 5.920472 1.209764 4.692653 -0.445182 O 1.580701 -1.254517 8.262765 -0.608197 O 2.548641 -0.247441 9.931626 -0.561868 O 6.885504 6.159951 7.270690 -0.583911 O -1.602912 5.638746 9.324150 -0.570533 O 1.016787 6.417966 11.118040 -0.656097 O 1.190052 5.592212 8.897421 -0.445175 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 7.640066 -0.345142 3.635752 0.855504 99.461342 0.23339366E+04 0.77796317E+05 17.128960 15.468812 0.523765 2.012013 0.997104 48.496919 131.639371 0.477947 0.384464 -1.165565 -0.046372 0.055380 0.047455 0.086425 0.069326 0.033400 -0.056040 -0.013033 -0.008903 -0.106525 0.028761 0.077765 18.724659 18.053382 -1.490702 -2.945426 19.437925 -0.451078 18.682670 2.785690 2 Co -0.529542 7.147118 9.954322 0.855464 99.461446 0.23339439E+04 0.77796874E+05 17.129331 15.469142 0.523705 2.011988 0.997104 48.497341 131.642191 0.477926 0.384480 -1.165550 0.046370 -0.055379 -0.047453 0.086422 0.069312 0.033403 -0.056050 -0.013016 -0.008914 -0.106524 0.028768 0.077756 18.725071 18.053783 -1.490756 -2.945488 19.438359 -0.451105 18.683070 2.785641 3 Co -0.097932 -1.344670 6.795037 0.897719 100.436715 0.19078855E+04 0.60413342E+05 17.385205 14.179717 0.939558 2.155980 0.995138 46.516127 122.689336 0.489454 0.395197 -1.158650 0.000000 -0.000000 0.000000 0.000000 -0.008684 0.164751 -0.036851 -0.063323 -0.429187 -0.242212 0.090628 0.151584 20.210584 16.517897 -1.761189 -1.849595 21.013930 1.559796 23.099925 2.821924 4 H 3.790743 1.394090 2.677245 0.158264 0.913159 0.67355756E+01 0.63699650E+02 1.597435 1.549575 -0.874098 2.483413 0.999147 3.308181 9.259159 0.484465 1.336847 -0.697283 -0.013301 -0.018326 -0.006640 0.023598 0.005184 0.000911 0.003775 -0.001499 0.000601 -0.005962 -0.001004 0.006966 1.609020 1.835369 0.289514 0.153716 1.574463 0.134808 1.417228 0.000206 5 H 4.774696 2.549345 2.283132 0.153054 0.943084 0.69628844E+01 0.65716943E+02 1.570279 1.527589 -0.766049 2.525298 0.999759 3.187450 8.617118 0.516372 1.256768 -0.715474 0.011091 0.009411 -0.016019 0.021638 0.004748 -0.003504 -0.004464 -0.008358 0.005100 -0.007445 -0.002005 0.009450 1.575110 1.513613 0.143976 -0.216043 1.528722 -0.311330 1.682996 0.000034 6 H 1.339936 0.219672 2.060255 0.117097 0.945551 0.65969122E+01 0.62377703E+02 1.653090 1.550518 -1.008621 2.409507 0.997296 3.520770 10.016589 0.473994 1.366609 -0.689976 0.023042 0.033833 0.017731 0.044610 0.015064 -0.009492 0.010481 0.011027 -0.006769 -0.023996 0.006595 0.017402 1.692457 1.507886 0.333380 0.261195 1.937201 0.365457 1.632285 0.000031 7 H 0.178770 8.532456 0.020385 0.142906 1.022079 0.74235825E+01 0.71811212E+02 1.702271 1.618064 -1.052892 2.397661 0.998071 3.386959 9.533939 0.478761 1.322540 -0.700359 0.039180 0.017543 -0.020556 0.047596 0.015349 -0.003925 0.010674 0.008934 -0.024741 -0.021206 0.000671 0.020534 1.711179 1.886662 0.113498 -0.440587 1.451883 -0.076336 1.794991 0.000211 8 H 5.873977 7.044584 1.308724 0.113412 1.106184 0.83374018E+01 0.82755948E+02 1.770693 1.696009 -1.057598 2.383346 0.997303 3.514985 9.916543 0.476959 1.293769 -0.706518 -0.049941 -0.024391 0.010908 0.056640 0.014947 -0.005390 0.006989 0.012918 -0.031201 -0.019555 -0.001944 0.021498 1.761584 1.984772 0.355618 -0.144829 1.702065 -0.042806 1.597915 -0.000171 9 H 5.342098 3.731070 12.652359 0.130032 0.940494 0.68106245E+01 0.63778540E+02 1.546609 1.498270 -0.774718 2.521772 0.999792 3.176986 8.491166 0.529168 1.236017 -0.720114 -0.035076 0.014309 0.007318 0.038582 -0.002742 -0.002821 0.010056 0.016483 -0.022353 -0.016150 0.002549 0.013601 1.543807 1.741350 -0.248890 -0.106035 1.433250 0.152366 1.456820 -0.000036 10 H 5.266921 2.016115 11.088141 0.133762 1.031024 0.76321791E+01 0.74543402E+02 1.729709 1.650916 -1.108473 2.371451 0.996203 3.501796 9.992552 0.468288 1.339161 -0.696292 -0.037074 -0.008675 -0.012140 0.039964 0.000873 -0.002479 0.009702 0.014783 -0.026824 -0.016313 0.004153 0.012160 1.749736 2.080755 0.177462 0.362428 1.548543 0.164024 1.619909 0.000033 11 H 0.135769 1.880738 11.052807 0.125764 0.935631 0.68413357E+01 0.65272918E+02 1.642361 1.579292 -1.024413 2.403133 0.997174 3.516759 10.046720 0.469568 1.367147 -0.689982 0.035371 -0.010120 -0.011643 0.038589 -0.000528 0.000988 0.009954 0.018142 -0.018183 -0.016045 0.003890 0.012155 1.657125 1.872786 -0.243945 -0.263124 1.545288 0.153861 1.553302 -0.000040 12 H 0.209270 3.568215 12.645564 0.129148 1.000164 0.75612079E+01 0.73493811E+02 1.679266 1.632452 -0.970522 2.429683 0.997899 3.450292 9.741844 0.476788 1.321664 -0.700336 0.034429 0.012242 0.008669 0.037555 0.000293 0.002713 0.012848 0.018552 -0.019162 -0.019179 0.005942 0.013237 1.670344 1.910892 0.213630 0.145333 1.538660 0.119106 1.561481 0.000027 13 H 5.478196 -0.363256 10.411356 0.136273 1.057280 0.78442195E+01 0.76905457E+02 1.738984 1.662177 -1.060202 2.393975 0.997510 3.441911 9.742468 0.473002 1.320797 -0.700841 -0.042175 -0.011462 0.020295 0.048187 0.014450 -0.014433 0.010437 0.001709 -0.004447 -0.026235 0.009622 0.016612 1.740735 2.090815 0.089835 -0.339806 1.487252 -0.036018 1.644137 0.000187 14 H 4.312774 7.664992 8.576696 0.121847 0.901693 0.60388880E+01 0.55552993E+02 1.572478 1.460801 -0.800775 2.509171 0.999673 3.316706 9.144694 0.502457 1.325124 -0.699074 -0.024435 -0.034127 -0.013351 0.044045 0.013738 -0.011401 0.007702 0.007886 -0.017891 -0.022125 0.003776 0.018349 1.630882 1.460689 0.355654 0.162684 2.016545 0.320387 1.415411 0.000005 15 H -0.272942 0.960418 8.878395 0.101717 0.986838 0.71319264E+01 0.69050033E+02 1.719013 1.624983 -1.218878 2.299007 0.994841 3.777237 11.022401 0.455645 1.388424 -0.684404 0.044783 0.023418 -0.015281 0.052796 0.013038 -0.008757 0.007513 0.007988 -0.027417 -0.020436 0.001944 0.018493 1.750623 2.077659 0.375952 -0.213974 1.647870 -0.075596 1.526340 -0.000325 16 H 4.640145 6.101902 6.604776 0.150187 0.889411 0.66206579E+01 0.63507241E+02 1.665976 1.607876 -1.354845 2.238570 0.993932 3.864550 11.571371 0.436063 1.464317 -0.669103 0.016036 -0.006324 0.014638 0.022615 -0.001871 0.003679 0.000486 -0.003614 0.007684 -0.005498 0.001079 0.004419 1.696118 1.760379 -0.028140 0.422168 1.481112 -0.082145 1.846863 0.000034 17 H 3.279077 6.764574 6.220177 0.156168 0.868170 0.64731817E+01 0.60772297E+02 1.558177 1.528703 -0.796040 2.513950 0.998972 3.361142 9.453766 0.481902 1.353816 -0.693266 -0.020694 0.006154 0.008404 0.023168 -0.001094 -0.007374 0.002025 -0.001490 -0.018901 -0.010614 0.002960 0.007654 1.569609 1.756213 -0.217277 -0.113205 1.579334 0.123182 1.373280 0.000001 18 H 5.209037 4.317587 4.503751 0.113192 0.926264 0.66124455E+01 0.62475528E+02 1.621718 1.543859 -0.916000 2.443754 0.997906 3.529596 9.992849 0.479594 1.351713 -0.692819 0.029011 0.006212 -0.001385 0.029701 0.003187 -0.005418 0.011092 0.005718 -0.024025 -0.017076 0.008184 0.008892 1.655788 2.137224 0.253324 -0.194732 1.480103 -0.013642 1.350035 0.000027 19 H 2.310258 1.604812 4.327080 0.112183 0.939891 0.68706355E+01 0.65950606E+02 1.667920 1.595707 -1.231105 2.286361 0.995690 3.783662 11.020043 0.459138 1.389763 -0.683739 -0.007596 -0.026918 -0.006022 0.028610 0.000921 -0.004563 0.006380 -0.002745 -0.023800 -0.011947 0.003872 0.008074 1.701094 1.582735 0.289111 0.015788 2.083452 0.198484 1.437094 -0.000069 20 H 1.677099 5.098833 6.129123 0.127033 0.888191 0.66098154E+01 0.62840575E+02 1.613311 1.573731 -1.101937 2.367066 0.995980 3.614459 10.479231 0.458513 1.405087 -0.681819 -0.021376 0.018502 0.019961 0.034608 -0.000573 -0.007292 0.009286 0.006122 -0.037113 -0.018218 0.005242 0.012976 1.618733 1.693020 -0.204304 -0.178142 1.672636 0.201708 1.490544 -0.000006 21 H 0.207212 3.100021 6.574878 0.150118 0.855442 0.63773550E+01 0.59910914E+02 1.567135 1.536792 -0.971726 2.433816 0.997080 3.449862 9.845875 0.469483 1.388739 -0.685864 0.001704 0.005802 0.024093 0.024840 0.001756 -0.001871 0.003245 -0.007999 0.020752 -0.008262 -0.000088 0.008350 1.578487 1.461778 -0.015660 -0.163853 1.367510 0.096441 1.906173 0.000438 22 H -0.253240 3.452321 5.120740 0.137570 0.956396 0.73008765E+01 0.71208531E+02 1.703183 1.654227 -1.238901 2.293163 0.994284 3.758728 11.063487 0.446789 1.405551 -0.681276 -0.011613 0.009094 -0.012258 0.019178 -0.001932 0.006776 0.000035 0.003235 -0.010992 -0.007893 -0.000003 0.007897 1.729283 1.778456 -0.288194 0.246546 1.753672 -0.285921 1.655722 0.000263 23 H 3.319781 5.407886 10.912829 0.158271 0.913161 0.67355931E+01 0.63699875E+02 1.597437 1.549577 -0.874105 2.483410 0.999147 3.308189 9.259194 0.484464 1.336846 -0.697283 0.013301 0.018325 0.006640 0.023597 0.005184 0.000911 0.003775 -0.001499 0.000602 -0.005962 -0.001004 0.006966 1.609021 1.835370 0.289513 0.153715 1.574464 0.134808 1.417230 0.000207 24 H 2.335828 4.252631 11.306942 0.153063 0.943078 0.69628345E+01 0.65716369E+02 1.570273 1.527583 -0.766048 2.525300 0.999759 3.187442 8.617096 0.516373 1.256767 -0.715474 -0.011091 -0.009411 0.016019 0.021638 0.004748 -0.003504 -0.004464 -0.008358 0.005101 -0.007445 -0.002005 0.009450 1.575104 1.513607 0.143974 -0.216041 1.528716 -0.311327 1.682988 0.000034 25 H 5.770588 6.582304 11.529819 0.117100 0.945555 0.65969458E+01 0.62378093E+02 1.653093 1.550520 -1.008619 2.409506 0.997296 3.520778 10.016613 0.473995 1.366605 -0.689976 -0.023041 -0.033833 -0.017731 0.044609 0.015064 -0.009492 0.010481 0.011027 -0.006769 -0.023997 0.006595 0.017402 1.692460 1.507889 0.333381 0.261196 1.937204 0.365458 1.632287 0.000030 26 H 7.127618 0.958860 -0.020385 0.142908 1.022080 0.74235941E+01 0.71811351E+02 1.702271 1.618064 -1.052891 2.397662 0.998071 3.386962 9.533949 0.478761 1.322539 -0.700359 -0.039180 -0.017543 0.020556 0.047596 0.015349 -0.003925 0.010674 0.008934 -0.024741 -0.021206 0.000672 0.020534 1.711179 1.886662 0.113498 -0.440587 1.451883 -0.076336 1.794992 0.000212 27 H 1.236547 -0.242608 12.281350 0.113419 1.106182 0.83373842E+01 0.82755711E+02 1.770687 1.696004 -1.057590 2.383349 0.997303 3.514983 9.916526 0.476961 1.293764 -0.706519 0.049941 0.024391 -0.010908 0.056639 0.014947 -0.005390 0.006989 0.012918 -0.031200 -0.019555 -0.001943 0.021498 1.761578 1.984765 0.355616 -0.144829 1.702059 -0.042806 1.597911 -0.000172 28 H 1.768426 3.070906 0.937715 0.130034 0.940494 0.68106249E+01 0.63778547E+02 1.546608 1.498270 -0.774718 2.521772 0.999792 3.176986 8.491167 0.529168 1.236017 -0.720114 0.035076 -0.014309 -0.007317 0.038582 -0.002742 -0.002821 0.010056 0.016482 -0.022353 -0.016150 0.002549 0.013601 1.543807 1.741350 -0.248890 -0.106034 1.433250 0.152366 1.456820 -0.000036 29 H 1.843603 4.785861 2.501933 0.133762 1.031020 0.76321345E+01 0.74542834E+02 1.729702 1.650910 -1.108469 2.371454 0.996203 3.501783 9.992496 0.468289 1.339159 -0.696293 0.037074 0.008675 0.012140 0.039964 0.000873 -0.002479 0.009702 0.014783 -0.026825 -0.016313 0.004153 0.012160 1.749729 2.080746 0.177461 0.362426 1.548538 0.164023 1.619902 0.000033 30 H 6.974755 4.921238 2.537267 0.125764 0.935628 0.68413075E+01 0.65272571E+02 1.642357 1.579288 -1.024410 2.403135 0.997174 3.516750 10.046683 0.469569 1.367146 -0.689982 -0.035371 0.010120 0.011644 0.038589 -0.000528 0.000988 0.009954 0.018143 -0.018183 -0.016045 0.003890 0.012155 1.657121 1.872781 -0.243944 -0.263123 1.545284 0.153860 1.553298 -0.000040 31 H 6.901254 3.233761 0.944510 0.129147 1.000162 0.75611922E+01 0.73493613E+02 1.679263 1.632450 -0.970519 2.429684 0.997899 3.450289 9.741829 0.476789 1.321663 -0.700336 -0.034429 -0.012242 -0.008669 0.037555 0.000293 0.002712 0.012848 0.018552 -0.019162 -0.019179 0.005942 0.013237 1.670342 1.910889 0.213630 0.145332 1.538658 0.119106 1.561479 0.000027 32 H 1.632328 7.165232 3.178718 0.136269 1.057272 0.78441396E+01 0.76904461E+02 1.738976 1.662169 -1.060191 2.393981 0.997510 3.441891 9.742391 0.473003 1.320798 -0.700841 0.042175 0.011462 -0.020295 0.048188 0.014450 -0.014433 0.010437 0.001709 -0.004447 -0.026235 0.009622 0.016613 1.740726 2.090805 0.089835 -0.339804 1.487245 -0.036018 1.644129 0.000187 33 H 2.797750 -0.863016 5.013378 0.121845 0.901691 0.60388731E+01 0.55552817E+02 1.572476 1.460799 -0.800773 2.509173 0.999673 3.316701 9.144674 0.502458 1.325124 -0.699074 0.024435 0.034127 0.013351 0.044045 0.013738 -0.011401 0.007702 0.007886 -0.017891 -0.022125 0.003776 0.018349 1.630880 1.460688 0.355653 0.162684 2.016542 0.320386 1.415409 0.000005 34 H 7.383466 5.841558 4.711679 0.101717 0.986837 0.71319175E+01 0.69049927E+02 1.719012 1.624982 -1.218878 2.299007 0.994841 3.777235 11.022395 0.455645 1.388425 -0.684404 -0.044783 -0.023418 0.015281 0.052796 0.013038 -0.008757 0.007513 0.007988 -0.027417 -0.020437 0.001944 0.018493 1.750622 2.077658 0.375952 -0.213974 1.647869 -0.075595 1.526339 -0.000325 35 H 2.470379 0.700074 6.985298 0.150190 0.889406 0.66206161E+01 0.63506747E+02 1.665971 1.607872 -1.354845 2.238572 0.993932 3.864538 11.571331 0.436063 1.464318 -0.669102 -0.016036 0.006323 -0.014638 0.022615 -0.001871 0.003679 0.000486 -0.003614 0.007684 -0.005498 0.001079 0.004418 1.696113 1.760373 -0.028139 0.422165 1.481108 -0.082144 1.846857 0.000033 36 H 3.831447 0.037402 7.369897 0.156171 0.868168 0.64731626E+01 0.60772064E+02 1.558173 1.528700 -0.796036 2.513953 0.998972 3.361136 9.453741 0.481903 1.353814 -0.693266 0.020694 -0.006154 -0.008405 0.023168 -0.001094 -0.007374 0.002025 -0.001490 -0.018900 -0.010614 0.002960 0.007654 1.569605 1.756208 -0.217275 -0.113204 1.579330 0.123181 1.373277 0.000002 37 H 1.901487 2.484389 9.086323 0.113195 0.926264 0.66124462E+01 0.62475537E+02 1.621717 1.543858 -0.915998 2.443754 0.997906 3.529596 9.992849 0.479595 1.351712 -0.692819 -0.029011 -0.006212 0.001385 0.029701 0.003187 -0.005418 0.011092 0.005717 -0.024025 -0.017076 0.008184 0.008892 1.655787 2.137223 0.253324 -0.194731 1.480103 -0.013642 1.350035 0.000027 38 H 4.800266 5.197164 9.262994 0.112186 0.939893 0.68706520E+01 0.65950804E+02 1.667921 1.595708 -1.231104 2.286361 0.995690 3.783666 11.020058 0.459138 1.389762 -0.683739 0.007595 0.026918 0.006022 0.028610 0.000921 -0.004563 0.006380 -0.002745 -0.023800 -0.011947 0.003872 0.008074 1.701095 1.582736 0.289111 0.015788 2.083454 0.198484 1.437095 -0.000069 39 H 5.433425 1.703143 7.460951 0.127036 0.888187 0.66097838E+01 0.62840195E+02 1.613307 1.573727 -1.101931 2.367069 0.995981 3.614448 10.479191 0.458514 1.405086 -0.681819 0.021376 -0.018502 -0.019961 0.034608 -0.000573 -0.007292 0.009286 0.006122 -0.037113 -0.018218 0.005242 0.012976 1.618729 1.693015 -0.204303 -0.178142 1.672631 0.201707 1.490540 -0.000006 40 H 6.903312 3.701955 7.015196 0.150122 0.855438 0.63773203E+01 0.59910504E+02 1.567129 1.536787 -0.971722 2.433819 0.997080 3.449851 9.845835 0.469484 1.388738 -0.685864 -0.001704 -0.005802 -0.024093 0.024840 0.001756 -0.001871 0.003245 -0.007999 0.020752 -0.008262 -0.000088 0.008350 1.578481 1.461773 -0.015660 -0.163852 1.367505 0.096441 1.906165 0.000438 41 H 7.363764 3.349655 8.469334 0.137572 0.956398 0.73008939E+01 0.71208743E+02 1.703184 1.654228 -1.238905 2.293161 0.994284 3.758733 11.063505 0.446789 1.405549 -0.681277 0.011613 -0.009094 0.012258 0.019178 -0.001933 0.006776 0.000035 0.003235 -0.010992 -0.007893 -0.000003 0.007897 1.729285 1.778458 -0.288194 0.246546 1.753673 -0.285921 1.655723 0.000263 42 C 4.463488 1.995836 3.003406 -0.410710 32.301216 0.51792113E+03 0.12691739E+05 8.728104 7.472248 -0.092440 1.942217 0.998394 31.797467 92.627949 0.618270 0.404269 -1.074581 -0.018781 0.011678 0.020370 0.030067 0.006115 -0.029364 0.023027 -0.025188 0.003635 -0.043173 0.007743 0.035430 9.410754 11.395487 -2.717547 -0.632990 8.591821 0.497462 8.244955 0.001403 43 C -0.967999 9.021923 1.652553 -0.040221 28.274660 0.42049498E+03 0.98817970E+04 8.257982 6.987289 -0.033015 1.967585 0.999277 29.303554 86.435585 0.598609 0.435399 -1.044098 -0.066568 -0.007343 0.034510 0.075341 0.034665 -0.022994 0.007526 0.016556 -0.039949 -0.043461 -0.002186 0.045646 8.854907 7.040005 1.772377 -0.386594 9.170548 3.186512 10.354166 0.000831 44 C -0.588258 8.376682 0.524577 -0.103271 28.246812 0.41771904E+03 0.97666350E+04 8.179874 6.916820 0.161314 2.039363 0.998154 28.990370 84.340184 0.609938 0.429497 -1.051281 -0.033747 -0.032183 -0.035412 0.058554 0.052583 -0.011543 0.015168 0.004988 -0.065196 -0.053195 -0.010367 0.063563 8.703638 7.572202 1.304753 -2.042071 8.029465 2.190888 10.509248 0.001404 45 C 6.644719 7.561355 1.248928 0.083800 24.587997 0.33633483E+03 0.74786890E+04 7.520149 6.256515 0.049370 2.026703 0.999024 26.779310 76.965899 0.631143 0.436440 -1.042933 0.025707 0.038237 0.004329 0.046278 0.005273 -0.002794 -0.015136 0.049778 -0.064925 -0.033473 -0.003140 0.036614 8.147067 7.054708 0.943871 -2.024339 7.519049 2.533975 9.867443 -0.004201 46 C 7.345045 3.780423 12.815440 0.173855 33.063062 0.39424447E+03 0.90682548E+04 9.245278 6.839914 -0.143571 1.978641 0.999500 26.047488 74.697710 0.598385 0.445007 -1.043974 0.005832 0.037718 0.017351 0.041926 0.015131 -0.005251 0.047212 -0.019968 0.004562 -0.047503 -0.006157 0.053659 11.055015 8.490149 -0.498399 0.241615 11.278385 7.042311 13.396510 -0.000182 47 C 6.129682 3.344128 12.343864 -0.165292 31.806700 0.44331978E+03 0.10488493E+05 8.741519 7.062386 0.075168 1.999267 0.999247 29.650839 85.914052 0.613611 0.421907 -1.059198 -0.016128 -0.021136 -0.044590 0.051914 -0.012230 -0.017974 0.000496 0.034310 0.006922 -0.023541 -0.007085 0.030626 9.603125 8.633903 0.420250 1.710777 9.529330 4.990211 10.646141 -0.000168 48 C 6.085712 2.323615 11.404790 -0.145320 31.671316 0.44347315E+03 0.10525038E+05 8.788303 7.109550 -0.059909 1.960387 0.998768 29.750725 87.201869 0.603812 0.427413 -1.052560 -0.007229 0.044829 0.018286 0.048952 0.016139 -0.000039 -0.004398 0.004073 -0.061158 -0.021272 -0.005373 0.026645 9.666065 9.195222 -0.842392 0.651753 9.744755 4.779233 10.058219 0.000019 49 C 7.260499 1.768014 10.941369 0.169637 31.833340 0.39526693E+03 0.90951764E+04 8.995584 6.849774 -0.065196 2.006806 0.999355 25.979757 74.450928 0.597988 0.445137 -1.044184 -0.000704 -0.025550 -0.034499 0.042936 0.010694 -0.005544 0.043766 -0.031741 -0.012817 -0.042495 -0.009925 0.052420 10.448967 8.805429 -0.536816 0.564634 11.738677 6.199805 10.802795 0.000077 50 C -0.652557 2.240471 11.388482 -0.162071 31.987760 0.46601466E+03 0.11199143E+05 8.866196 7.303376 0.000981 1.975696 0.998541 30.184959 89.060046 0.593802 0.429219 -1.051340 0.010675 0.042531 0.017706 0.047290 -0.010757 -0.012052 -0.004750 0.025132 -0.018509 -0.019969 -0.003089 0.023058 9.656263 8.835530 0.156594 0.562560 10.100024 4.718449 10.033235 -0.000352 51 C -0.607784 3.249879 12.335710 -0.148888 31.628845 0.45959604E+03 0.11023036E+05 8.852402 7.294882 -0.142258 1.933651 0.997757 30.137058 89.263046 0.588152 0.434202 -1.046754 0.005465 -0.016667 -0.041954 0.045473 0.005638 0.011512 0.002167 0.012820 -0.011921 -0.011058 -0.005883 0.016941 9.654302 8.534340 -0.895585 -0.841556 10.102937 4.805013 10.325628 0.000060 52 C 6.240285 -0.275314 9.885420 -0.104100 28.149814 0.41665910E+03 0.97242241E+04 8.092846 6.862226 0.233739 2.057416 0.999162 28.974644 83.895224 0.619229 0.423819 -1.056025 0.024321 0.049719 0.006618 0.055743 0.052043 -0.020668 0.020914 0.028156 -0.099062 -0.064511 -0.006056 0.070567 8.577669 8.978700 1.317066 -1.519089 8.816963 2.414574 7.937344 0.001771 53 C 6.616317 -1.078332 8.868882 -0.029288 28.072493 0.39184631E+03 0.90112886E+04 8.125485 6.682415 0.288211 2.085418 0.999356 28.041782 80.757597 0.623236 0.427349 -1.053199 0.058934 0.010010 -0.047202 0.076168 0.023778 -0.012638 0.000077 0.022236 -0.037030 -0.024629 -0.010225 0.034855 8.879901 8.061398 2.002782 -0.648386 10.690078 3.386294 7.888226 -0.000290 54 C 8.110090 0.442982 9.027886 0.095792 25.459299 0.34329469E+03 0.76850439E+04 7.781087 6.372739 0.023900 2.021631 0.998841 26.816322 77.741610 0.616752 0.443625 -1.037007 -0.037111 -0.028331 -0.004417 0.046897 0.009262 0.001028 -0.021012 0.040667 -0.001076 -0.034759 0.011400 0.023359 8.575751 8.470139 0.854742 -2.483873 8.480746 2.571285 8.776369 -0.003402 55 C 4.738121 7.140237 4.873401 0.664339 20.040988 0.23850652E+03 0.49178011E+04 7.035126 5.629077 -0.099451 2.038355 0.999677 22.001017 63.003354 0.596252 0.498202 -0.998507 0.011825 0.024706 0.002942 0.027547 -0.073855 -0.000260 0.007556 0.009407 -0.167937 -0.058445 -0.043730 0.102176 7.874346 7.070018 3.612691 -0.530695 8.610280 -1.473716 7.942741 0.001924 56 C 4.033019 6.265967 5.866835 -0.408996 34.769248 0.50951648E+03 0.12504637E+05 9.317925 7.475427 -0.351937 1.868143 0.995616 31.804582 94.429989 0.606804 0.411287 -1.063993 -0.009123 -0.044276 -0.030511 0.054539 -0.003329 -0.006654 0.018921 -0.007664 -0.057167 -0.028409 0.004455 0.023955 10.800206 10.004332 4.494383 -0.147431 14.310911 -0.638883 8.085376 0.001067 57 C 3.523429 4.939497 5.380310 0.196891 30.924300 0.39108117E+03 0.89887457E+04 8.900987 6.821017 -0.268097 1.937415 0.999481 25.960198 74.727246 0.597326 0.446131 -1.041999 0.023571 0.041923 0.026844 0.055079 0.025389 -0.002976 0.021183 -0.047450 -0.065272 -0.036061 -0.014293 0.050354 10.379312 11.642887 3.699187 -0.674824 13.686781 2.251830 5.808268 0.000897 58 C 4.334145 4.066524 4.698089 -0.243138 32.812579 0.47856914E+03 0.11557423E+05 8.890311 7.324814 0.016069 1.973240 0.998740 30.923087 90.943991 0.603268 0.420416 -1.058640 0.010281 -0.007060 0.016455 0.020647 0.021867 -0.001010 -0.007701 0.056951 -0.000042 -0.037207 0.000965 0.036241 9.544144 10.080404 1.059090 -1.200766 12.359177 2.746889 6.192850 0.000468 59 C 3.890724 2.838225 4.295822 0.161677 31.104166 0.41801495E+03 0.96970292E+04 8.712180 6.924611 -0.141767 1.966719 0.998599 26.097228 73.665820 0.613803 0.430160 -1.059356 0.022405 -0.028883 -0.015469 0.039693 -0.023430 -0.030233 0.031867 -0.000697 -0.034934 -0.039663 -0.017591 0.057254 9.670017 11.138682 0.527445 -2.144111 10.831454 2.984108 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-5.532399 12.097952 0.032779 101 O -0.427564 1.163230 4.265924 -0.570535 37.055857 0.58680754E+03 0.14407572E+05 8.739526 7.475771 0.315161 2.155966 0.994774 27.691584 73.377914 0.698495 0.357147 -1.141340 0.001906 -0.006401 0.020885 0.021927 0.010824 -0.003048 0.040237 0.079454 0.058832 -0.069255 0.030755 0.038500 9.462173 8.252199 2.383228 3.645597 8.552990 2.669462 11.581331 0.042168 102 O 6.093737 0.384010 2.472034 -0.656096 34.895553 0.61890616E+03 0.15304307E+05 8.245587 7.513906 0.779585 2.256201 0.999499 29.517561 76.924182 0.724068 0.342088 -1.160863 -0.028697 -0.012004 -0.021584 0.037862 -0.053984 -0.040166 0.065200 -0.019223 0.050946 -0.067005 -0.042128 0.109134 8.642163 9.014036 -2.912582 -1.807563 8.064025 1.474464 8.848428 0.067034 103 O 5.920472 1.209764 4.692653 -0.445182 24.935721 0.40238327E+03 0.89572321E+04 6.555951 6.123461 1.137581 2.466232 0.999133 24.782084 61.781348 0.787385 0.349450 -1.151803 -0.001961 0.001969 0.009547 0.009943 0.077111 0.008077 -0.024973 -0.001072 -0.031744 -0.079789 -0.004204 0.083992 6.639172 6.363330 -1.222455 1.029369 5.205657 0.040842 8.348530 0.011180 104 O 1.580701 -1.254517 8.262765 -0.608197 42.924298 0.71874771E+03 0.18645160E+05 9.817124 8.376122 -0.159620 1.968246 0.997266 29.886918 82.559753 0.645024 0.366050 -1.129451 0.027585 0.009161 -0.011763 0.031356 0.015514 0.017167 0.009116 -0.026155 -0.136666 -0.050703 0.004908 0.045794 10.869874 11.081910 4.346110 2.094512 11.946165 0.214607 9.581549 0.059819 105 O 2.548641 -0.247441 9.931626 -0.561868 29.511920 0.50840370E+03 0.12034977E+05 7.432260 6.922517 0.716902 2.275544 0.998264 27.506742 71.415176 0.732013 0.353468 -1.145055 0.005988 -0.013402 -0.000850 0.014703 -0.076256 -0.003538 -0.001192 0.019564 0.156152 -0.102974 0.049514 0.053459 7.535668 6.306637 0.987127 0.065868 6.462437 -0.771477 9.837930 0.026648 106 O 6.885504 6.159951 7.270690 -0.583911 42.310250 0.63310435E+03 0.15832474E+05 9.602993 7.810831 0.204576 2.118441 0.994478 28.010850 74.758813 0.677770 0.361369 -1.138691 0.008450 0.004642 0.014970 0.017806 -0.019581 -0.013544 -0.052237 0.064885 -0.041377 -0.077035 0.032199 0.044836 10.754139 6.759266 0.235815 0.556259 13.405222 -5.532388 12.097929 0.032778 107 O -1.602912 5.638746 9.324150 -0.570533 37.055595 0.58680240E+03 0.14407411E+05 8.739474 7.475728 0.315184 2.155975 0.994774 27.691493 73.377533 0.698499 0.357147 -1.141341 -0.001906 0.006402 -0.020884 0.021926 0.010822 -0.003047 0.040238 0.079455 0.058836 -0.069255 0.030754 0.038501 9.462115 8.252152 2.383210 3.645572 8.552934 2.669443 11.581259 0.042156 108 O 1.016787 6.417966 11.118040 -0.656097 34.895711 0.61890946E+03 0.15304412E+05 8.245616 7.513928 0.779574 2.256196 0.999499 29.517603 76.924389 0.724066 0.342088 -1.160863 0.028690 0.012004 0.021582 0.037855 -0.053983 -0.040169 0.065200 -0.019224 0.050942 -0.067003 -0.042132 0.109135 8.642197 9.014076 -2.912603 -1.807572 8.064060 1.474470 8.848454 0.067013 109 O 1.190052 5.592212 8.897421 -0.445175 24.935660 0.40238188E+03 0.89571925E+04 6.555934 6.123446 1.137582 2.466234 0.999133 24.782057 61.781226 0.787387 0.349450 -1.151803 0.001959 -0.001967 -0.009544 0.009940 0.077109 0.008078 -0.024973 -0.001071 -0.031742 -0.079786 -0.004203 0.083989 6.639156 6.363314 -1.222451 1.029367 5.205646 0.040843 8.348509 0.011175 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 9.000607 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= 1116 The rms potential error without charges in kcal/mol is= 7.91622 The rms potential error with partial charges in kcal/mol is= 0.68880 The RRMSE value at monopole order= 0.08701 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.68944 The RRMSE value at monopole order with cloud penetration is= 0.08709 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.25020 The RRMSE value at dipole order= 0.03161 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.24946 The RRMSE value at dipole order with cloud penetration= 0.03151 ****************************************************** 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.