136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.378000 0.000000 0.000000 }, { -2.171681 14.800422 0.000000 }, { 0.000000 0.000000 17.572000 }] Co 4.681496 4.073668 1.373428 0.169239 Co 6.799664 3.326543 10.159428 0.169252 Co 1.524823 10.726754 16.198572 0.169257 Co -0.593345 11.473879 7.412572 0.169233 B 2.533069 2.212663 6.397965 0.506947 B 0.570090 5.187548 15.183965 0.506947 B 3.673250 12.587759 11.174035 0.506947 B 5.636229 9.612874 2.388035 0.506946 H 0.684821 3.389297 4.535333 0.116136 H 5.069146 0.796263 5.979752 0.122828 H 0.211654 1.184034 5.218884 0.107832 H 1.546001 3.966513 2.266788 0.109151 H 0.812091 1.716849 8.504848 0.088256 H 1.793647 5.076545 6.677360 0.118830 H 5.852239 13.616388 5.623040 0.106606 H 6.951291 1.272836 7.520816 0.094911 H 0.027454 5.579759 8.416988 0.112497 H 4.547774 2.693677 4.357856 0.082555 H 3.705961 3.463299 8.645424 0.088178 H 0.857110 14.371210 7.450528 0.080175 H 2.418339 4.010914 13.321333 0.116136 H 6.412014 6.603948 14.765752 0.122828 H 2.891506 6.216177 14.004884 0.107832 H 1.557158 3.433698 11.052788 0.109151 H 2.291068 5.683362 17.290848 0.088256 H 1.309512 2.323666 15.463360 0.118830 H 3.457239 8.584245 14.409040 0.106606 H 4.529868 6.127375 16.306816 0.094912 H 3.075705 1.820452 17.202988 0.112497 H 6.933385 4.706534 13.143856 0.082554 H -0.602801 3.936912 17.431424 0.088178 H 0.074369 7.829423 16.236528 0.080175 H 5.521498 11.411125 13.036667 0.116136 H 1.137173 14.004159 11.592248 0.122828 H 5.994665 13.616388 12.353116 0.107832 H 4.660318 10.833909 15.305212 0.109151 H 5.394228 13.083573 9.067152 0.088257 H 4.412672 9.723877 10.894640 0.118830 H 0.354080 1.184034 11.948960 0.106607 H -0.744972 13.527586 10.051184 0.094911 H 6.178865 9.220663 9.155012 0.112497 H 1.658545 12.106745 13.214144 0.082554 H 2.500358 11.337123 8.926576 0.088179 H 5.349209 0.429212 10.121472 0.080176 H 3.787980 10.789508 4.250667 0.116136 H -0.205695 8.196474 2.806248 0.122829 H 3.314813 8.584245 3.567116 0.107832 H 4.649161 11.366724 6.519212 0.109151 H 3.915251 9.117060 0.281152 0.088257 H 4.896807 12.476756 2.108640 0.118830 H 2.749080 6.216177 3.162960 0.106606 H 1.676451 8.673047 1.265184 0.094911 H 3.130614 12.979970 0.369012 0.112497 H -0.727066 10.093888 4.428144 0.082555 H -1.568880 10.863510 0.140576 0.088178 H 6.131950 6.970999 1.335472 0.080175 C 1.356950 4.432726 7.251964 -0.099869 C 1.566774 3.316775 4.248910 -0.093102 C 2.035268 3.646824 3.020627 -0.060023 C 3.710384 2.936404 4.164564 0.098454 C 0.777517 2.603394 8.255326 0.107072 C 4.329826 2.837241 8.181523 0.102351 C 0.718722 0.503214 5.642369 -0.091036 C -1.774243 14.016000 5.932307 -0.056871 C 6.017713 1.645807 7.577046 -0.042721 C 5.024013 1.377919 6.705475 -0.102619 C 0.421787 4.708014 8.207881 -0.074032 C 0.071659 14.454092 6.926882 0.103953 C 1.746209 2.967485 16.037964 -0.099869 C 1.536385 4.083436 13.034910 -0.093101 C 1.067891 3.753387 11.806627 -0.060023 C -0.607224 4.463807 12.950564 0.098453 C 2.325643 4.796817 17.041326 0.107073 C 7.151334 4.562970 16.967523 0.102352 C 2.384438 6.896997 14.428369 -0.091037 C 2.705722 8.184633 14.718307 -0.056870 C 5.463447 5.754404 16.363046 -0.042722 C 6.457147 6.022292 15.491475 -0.102619 C 2.681373 2.692197 16.993881 -0.074032 C 0.859820 7.746541 15.712882 0.103952 C 4.849369 10.367696 10.320036 -0.099870 C 4.639545 11.483647 13.323090 -0.093102 C 4.171051 11.153598 14.551373 -0.060022 C 2.495935 11.864018 13.407436 0.098452 C 5.428802 12.197028 9.316674 0.107073 C 1.876493 11.963181 9.390477 0.102353 C 5.487597 14.297208 11.929631 -0.091035 C 7.980562 0.784422 11.639693 -0.056871 C 0.188606 13.154615 9.994954 -0.042722 C 1.182306 13.422503 10.866525 -0.102619 C 5.784532 10.092408 9.364119 -0.074032 C 6.134660 0.346330 10.645118 0.103952 C 4.460110 11.832937 1.534036 -0.099870 C 4.669934 10.716986 4.537090 -0.093101 C 5.138428 11.047035 5.765373 -0.060023 C 6.813543 10.336615 4.621436 0.098455 C 3.880676 10.003605 0.530674 0.107072 C -0.945015 10.237452 0.604477 0.102351 C 3.821881 7.903425 3.143631 -0.091036 C 3.500597 6.615789 2.853693 -0.056870 C 0.742872 9.046018 1.208954 -0.042721 C -0.250828 8.778130 2.080525 -0.102620 C 3.524946 12.108225 0.578119 -0.074032 C 5.346499 7.053881 1.859118 0.103952 N 1.577690 3.071088 7.274808 -0.201830 N 3.920464 2.132741 7.086788 -0.197439 N 1.912532 0.794783 6.287262 -0.204323 N 3.402582 3.401137 2.964396 -0.232545 N 2.636974 2.852041 5.002748 -0.188537 N 5.597503 2.579714 8.506605 -0.242803 N 0.057592 3.535821 8.836959 -0.206937 N -0.809391 13.469864 6.733590 -0.221293 N 1.525470 4.329123 16.060808 -0.201831 N 7.560695 5.267470 15.872788 -0.197438 N 1.190627 6.605428 15.073262 -0.204324 N -0.299423 3.999074 11.750396 -0.232547 N 0.466186 4.548170 13.788748 -0.188538 N 5.883656 4.820497 17.292605 -0.242801 N 3.045568 3.864390 0.050959 -0.206933 N 1.740870 8.730769 15.519590 -0.221295 N 4.628629 11.729334 10.297192 -0.201830 N 2.285855 12.667681 10.485212 -0.197438 N 4.293787 14.005639 11.284738 -0.204324 N 2.803737 11.399285 14.607604 -0.232548 N 3.569345 11.948381 12.569252 -0.188538 N 0.608816 12.220708 9.065395 -0.242799 N 6.148727 11.264601 8.735041 -0.206932 N 7.015710 1.330558 10.838410 -0.221292 N 4.680849 10.471299 1.511192 -0.201830 N -1.354376 9.532952 1.699212 -0.197438 N 5.015692 8.194994 2.498738 -0.204324 N 6.505742 10.801348 5.821604 -0.232543 N 5.740133 10.252252 3.783252 -0.188537 N 0.322663 9.979925 0.279395 -0.242804 N 3.160751 10.936032 17.521041 -0.206936 N 4.465449 6.069653 2.052410 -0.221292 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 4.681496 4.073668 1.373428 0.169239 226.053799 0.52625537E+04 0.21557067E+06 27.823121 22.081620 0.477821 1.854711 0.998226 67.490545 204.996800 0.430345 0.347453 -1.192011 0.024573 -0.028661 -0.008499 0.038698 0.115692 0.035566 0.123730 -0.037353 0.043508 -0.149797 -0.041874 0.191671 33.918173 31.530369 8.447329 -11.273190 26.868203 -5.863194 43.355947 2.028669 2 Co 6.799664 3.326543 10.159428 0.169252 226.055319 0.52625908E+04 0.21557258E+06 27.823223 22.081681 0.477819 1.854709 0.998226 67.490824 204.997849 0.430345 0.347453 -1.192011 -0.024564 0.028656 -0.008502 0.038689 0.115690 -0.035534 -0.123742 -0.037433 0.043487 -0.149808 -0.041866 0.191674 33.918323 31.530520 8.447387 11.273274 26.868305 5.863226 43.356145 2.028674 3 Co 1.524823 10.726754 16.198572 0.169257 226.055936 0.52626051E+04 0.21557333E+06 27.823285 22.081718 0.477817 1.854708 0.998226 67.490879 204.998172 0.430344 0.347453 -1.192011 -0.024563 0.028653 0.008502 0.038686 0.115705 0.035555 0.123735 -0.037360 0.043538 -0.149817 -0.041862 0.191679 33.918410 31.530597 8.447413 -11.273334 26.868369 -5.863264 43.356264 2.028678 4 Co -0.593345 11.473879 7.412572 0.169233 226.053105 0.52625363E+04 0.21556978E+06 27.823080 22.081597 0.477817 1.854711 0.998226 67.490397 204.996282 0.430344 0.347454 -1.192010 0.024575 -0.028666 0.008494 0.038701 0.115688 -0.035582 -0.123720 -0.037330 0.043533 -0.149785 -0.041882 0.191667 33.918112 31.530311 8.447307 11.273145 26.868163 5.863171 43.355862 2.028665 5 B 2.533069 2.212663 6.397965 0.506947 31.924586 0.33813022E+03 0.76895728E+04 10.313417 7.231204 -0.523843 1.864654 0.996251 24.298716 75.678454 0.464429 0.579921 -0.951062 -0.000412 -0.000576 -0.007518 0.007551 -0.011813 0.002960 0.003448 0.026207 -0.029227 -0.015817 -0.006769 0.022587 13.292015 13.715501 0.630324 0.098797 11.655670 -1.921316 14.504873 0.000456 6 B 0.570090 5.187548 15.183965 0.506947 31.924572 0.33813010E+03 0.76895694E+04 10.313414 7.231203 -0.523842 1.864655 0.996251 24.298709 75.678426 0.464429 0.579921 -0.951062 0.000412 0.000576 -0.007518 0.007551 -0.011813 -0.002959 -0.003448 0.026207 -0.029227 -0.015817 -0.006769 0.022587 13.292010 13.715493 0.630323 -0.098794 11.655675 1.921325 14.504862 0.000456 7 B 3.673250 12.587759 11.174035 0.506947 31.924560 0.33812991E+03 0.76895641E+04 10.313412 7.231201 -0.523843 1.864655 0.996251 24.298704 75.678409 0.464429 0.579921 -0.951062 0.000412 0.000576 0.007518 0.007551 -0.011813 0.002960 0.003448 0.026206 -0.029228 -0.015817 -0.006770 0.022587 13.292007 13.715485 0.630325 0.098783 11.655674 -1.921323 14.504862 0.000456 8 B 5.636229 9.612874 2.388035 0.506946 31.924598 0.33813034E+03 0.76895762E+04 10.313420 7.231205 -0.523842 1.864655 0.996251 24.298719 75.678469 0.464429 0.579921 -0.951062 -0.000412 -0.000576 0.007518 0.007551 -0.011813 -0.002960 -0.003448 0.026207 -0.029228 -0.015817 -0.006770 0.022587 13.292020 13.715510 0.630321 -0.098808 11.655675 1.921322 14.504875 0.000456 9 H 0.684821 3.389297 4.535333 0.116136 1.233192 0.92582154E+01 0.94302991E+02 1.911710 1.794685 -0.984025 2.415355 0.997870 3.550565 10.136250 0.460922 1.304610 -0.705280 -0.046494 0.006028 0.008561 0.047659 -0.008456 -0.001611 -0.014626 0.041438 0.005235 -0.030024 0.008417 0.021607 1.940881 2.450164 -0.014732 -0.364246 1.567673 -0.115345 1.804805 0.000297 10 H 5.069146 0.796263 5.979752 0.122828 1.131351 0.84629035E+01 0.83682772E+02 1.756502 1.679362 -0.816367 2.495805 0.999432 3.337434 9.169153 0.495666 1.249684 -0.718061 0.008956 -0.029930 -0.035237 0.047091 -0.013060 0.001449 0.020647 0.014553 0.001148 -0.028103 0.006326 0.021777 1.756583 1.562372 -0.063086 0.003997 1.744508 0.379982 1.962869 -0.000172 11 H 0.211654 1.184034 5.218884 0.107832 1.298486 0.98558011E+01 0.10194926E+03 1.968265 1.840698 -1.038693 2.373767 0.997277 3.705899 10.653759 0.459314 1.289152 -0.707543 -0.028197 0.032479 -0.016163 0.045948 0.001759 0.019348 -0.004255 0.002200 -0.062875 -0.030499 0.009906 0.020593 2.013588 1.923663 -0.309435 0.236704 2.275817 -0.465898 1.841285 0.000287 12 H 1.546001 3.966513 2.266788 0.109151 1.261846 0.88044036E+01 0.88925947E+02 1.962290 1.757821 -1.046948 2.371566 0.997587 3.705088 10.675333 0.460783 1.316075 -0.700849 -0.021239 0.013747 -0.037055 0.044868 -0.007475 0.005018 -0.008648 0.032236 0.014252 -0.022246 0.003287 0.018959 2.108803 1.812937 -0.188781 0.527562 1.713806 -0.522799 2.799666 -0.000241 13 H 0.812091 1.716849 8.504848 0.088256 1.075642 0.79131509E+01 0.78106322E+02 1.778616 1.679598 -1.052720 2.368759 0.996920 3.743320 10.790873 0.464170 1.336880 -0.695546 -0.001134 -0.047625 0.016468 0.050405 -0.000270 -0.013122 -0.007131 -0.026102 -0.020609 -0.022095 0.003128 0.018967 1.821945 1.527373 0.019490 -0.078987 2.358303 -0.249925 1.580158 -0.000891 14 H 1.793647 5.076545 6.677360 0.118830 1.411187 0.10634348E+02 0.11146130E+03 2.050078 1.892078 -1.043819 2.378479 0.997551 3.584455 10.176931 0.462908 1.262404 -0.715424 0.019318 0.039085 -0.025594 0.050556 -0.001467 -0.020788 -0.009336 -0.031805 -0.035039 -0.032789 0.008009 0.024780 2.119037 1.838480 0.367645 -0.429660 2.295916 -0.579497 2.222713 0.000142 15 H 5.852239 13.616388 5.623040 0.106606 1.088139 0.74827428E+01 0.72211262E+02 1.741544 1.595820 -0.970585 2.413512 0.998803 3.458259 9.585352 0.497306 1.276257 -0.709716 -0.033690 -0.013510 -0.016966 0.040067 -0.005930 0.016538 -0.010430 0.006114 -0.018432 -0.019306 -0.003596 0.022903 1.827325 2.065773 0.531535 0.314813 1.912917 0.268096 1.503286 -0.000163 16 H 6.951291 1.272836 7.520816 0.094911 1.390429 0.10160464E+02 0.10656495E+03 2.075695 1.868051 -1.582250 2.099959 0.993367 4.252967 12.564232 0.453430 1.287939 -0.703318 0.041228 -0.015398 -0.000405 0.044011 -0.011468 0.009313 0.012397 0.012763 0.000124 -0.023335 0.009605 0.013730 2.231116 3.325606 -0.442499 -0.007419 1.740192 0.007193 1.627551 -0.000618 17 H 0.027454 5.579759 8.416988 0.112497 1.577631 0.11828273E+02 0.12744268E+03 2.225506 2.006701 -1.044452 2.374335 0.997310 3.695225 10.671410 0.445284 1.276660 -0.712716 -0.019144 0.040926 0.010438 0.046372 -0.004850 -0.018631 -0.005306 -0.031210 -0.021969 -0.029456 0.009090 0.020366 2.319678 1.965890 -0.619909 -0.194501 3.140553 0.325473 1.852591 0.001599 18 H 4.547774 2.693677 4.357856 0.082555 1.354548 0.10162411E+02 0.10632436E+03 2.043659 1.883264 -1.229873 2.283510 0.995114 3.884734 11.369115 0.447314 1.308751 -0.702259 0.045565 -0.008565 0.004583 0.046589 -0.004000 0.001641 -0.006632 0.024539 -0.011906 -0.014695 -0.000593 0.015288 2.087604 2.690507 -0.380887 0.344537 1.676214 -0.278770 1.896090 0.000101 19 H 3.705961 3.463299 8.645424 0.088178 1.939000 0.16048187E+02 0.18785645E+03 2.587351 2.357611 -1.490079 2.144226 0.991388 4.393656 13.515096 0.402862 1.298822 -0.704964 -0.037534 0.034874 0.026373 0.057624 -0.015190 -0.008552 0.011913 0.018673 0.002938 -0.020606 -0.004366 0.024973 2.669955 3.108373 -0.813060 -0.455278 2.554161 0.531813 2.347331 0.000065 20 H 0.857110 14.371210 7.450528 0.080175 1.356581 0.10377569E+02 0.10956492E+03 2.056727 1.906040 -1.457528 2.160472 0.992504 4.182650 12.451625 0.441907 1.312803 -0.699031 0.043023 -0.008050 0.032505 0.054519 0.002119 0.022028 -0.006627 0.005578 -0.018875 -0.024759 0.001827 0.022931 2.128878 2.599850 -0.064238 0.672539 1.752156 -0.214086 2.034628 -0.000626 21 H 2.418339 4.010914 13.321333 0.116136 1.233202 0.92583147E+01 0.94304320E+02 1.911725 1.794699 -0.984031 2.415352 0.997870 3.550584 10.136344 0.460918 1.304616 -0.705279 0.046494 -0.006028 0.008561 0.047659 -0.008455 0.001612 0.014626 0.041437 0.005236 -0.030024 0.008417 0.021606 1.940897 2.450188 -0.014732 0.364251 1.567685 0.115347 1.804819 0.000297 22 H 6.412014 6.603948 14.765752 0.122828 1.131353 0.84629212E+01 0.83683020E+02 1.756506 1.679365 -0.816366 2.495806 0.999432 3.337439 9.169181 0.495664 1.249687 -0.718060 -0.008956 0.029930 -0.035237 0.047091 -0.013060 -0.001449 -0.020647 0.014553 0.001148 -0.028103 0.006326 0.021777 1.756587 1.562375 -0.063086 -0.003997 1.744512 -0.379983 1.962874 -0.000171 23 H 2.891506 6.216177 14.004884 0.107832 1.298488 0.98558225E+01 0.10194956E+03 1.968269 1.840701 -1.038694 2.373766 0.997277 3.705904 10.653785 0.459313 1.289154 -0.707543 0.028197 -0.032479 -0.016162 0.045947 0.001759 -0.019347 0.004254 0.002200 -0.062875 -0.030498 0.009906 0.020592 2.013593 1.923667 -0.309437 -0.236704 2.275823 0.465899 1.841288 0.000287 24 H 1.557158 3.433698 11.052788 0.109151 1.261849 0.88044253E+01 0.88926259E+02 1.962296 1.757826 -1.046950 2.371565 0.997587 3.705097 10.675379 0.460782 1.316079 -0.700848 0.021239 -0.013747 -0.037055 0.044868 -0.007475 -0.005018 0.008648 0.032235 0.014254 -0.022245 0.003287 0.018959 2.108809 1.812942 -0.188782 -0.527564 1.713810 0.522801 2.799676 -0.000241 25 H 2.291068 5.683362 17.290848 0.088256 1.075642 0.79131499E+01 0.78106307E+02 1.778616 1.679598 -1.052721 2.368759 0.996920 3.743319 10.790869 0.464170 1.336880 -0.695546 0.001134 0.047625 0.016468 0.050405 -0.000270 0.013122 0.007131 -0.026102 -0.020609 -0.022095 0.003128 0.018967 1.821945 1.527372 0.019489 0.078987 2.358303 0.249925 1.580158 -0.000891 26 H 1.309512 2.323666 15.463360 0.118830 1.411182 0.10634306E+02 0.11146075E+03 2.050075 1.892075 -1.043815 2.378482 0.997551 3.584449 10.176914 0.462908 1.262405 -0.715423 -0.019318 -0.039085 -0.025595 0.050556 -0.001467 0.020788 0.009336 -0.031804 -0.035039 -0.032789 0.008010 0.024780 2.119033 1.838477 0.367644 0.429658 2.295913 0.579495 2.222709 0.000142 27 H 3.457239 8.584245 14.409040 0.106606 1.088137 0.74827206E+01 0.72211000E+02 1.741542 1.595818 -0.970583 2.413514 0.998803 3.458256 9.585343 0.497306 1.276258 -0.709716 0.033690 0.013510 -0.016966 0.040067 -0.005929 -0.016538 0.010430 0.006114 -0.018431 -0.019306 -0.003596 0.022903 1.827323 2.065770 0.531535 -0.314813 1.912915 -0.268096 1.503284 -0.000164 28 H 4.529868 6.127375 16.306816 0.094912 1.390429 0.10160469E+02 0.10656501E+03 2.075695 1.868051 -1.582250 2.099959 0.993367 4.252966 12.564227 0.453430 1.287938 -0.703319 -0.041228 0.015399 -0.000405 0.044011 -0.011468 -0.009313 -0.012397 0.012763 0.000124 -0.023335 0.009605 0.013730 2.231116 3.325605 -0.442498 0.007419 1.740192 -0.007193 1.627551 -0.000618 29 H 3.075705 1.820452 17.202988 0.112497 1.577626 0.11828221E+02 0.12744199E+03 2.225502 2.006698 -1.044438 2.374342 0.997310 3.695219 10.671393 0.445284 1.276662 -0.712715 0.019144 -0.040926 0.010438 0.046372 -0.004850 0.018631 0.005306 -0.031211 -0.021968 -0.029456 0.009090 0.020366 2.319674 1.965886 -0.619907 0.194500 3.140549 -0.325473 1.852588 0.001599 30 H 6.933385 4.706534 13.143856 0.082554 1.354573 0.10162644E+02 0.10632751E+03 2.043691 1.883291 -1.229896 2.283498 0.995114 3.884780 11.369321 0.447309 1.308758 -0.702257 -0.045564 0.008565 0.004583 0.046588 -0.004000 -0.001642 0.006631 0.024537 -0.011906 -0.014694 -0.000594 0.015288 2.087637 2.690554 -0.380896 -0.344546 1.676237 0.278777 1.896119 0.000101 31 H -0.602801 3.936912 17.431424 0.088178 1.938976 0.16047934E+02 0.18785269E+03 2.587328 2.357592 -1.490060 2.144235 0.991389 4.393622 13.514951 0.402864 1.298821 -0.704965 0.037534 -0.034874 0.026374 0.057624 -0.015191 0.008551 -0.011913 0.018673 0.002943 -0.020608 -0.004365 0.024972 2.669930 3.108341 -0.813049 0.455273 2.554139 -0.531807 2.347312 0.000065 32 H 0.074369 7.829423 16.236528 0.080175 1.356580 0.10377564E+02 0.10956494E+03 2.056733 1.906045 -1.457528 2.160473 0.992504 4.182659 12.451688 0.441904 1.312811 -0.699029 -0.043023 0.008050 0.032506 0.054519 0.002119 -0.022028 0.006627 0.005578 -0.018875 -0.024759 0.001827 0.022932 2.128884 2.599858 -0.064238 -0.672542 1.752161 0.214087 2.034633 -0.000626 33 H 5.521498 11.411125 13.036667 0.116136 1.233195 0.92582393E+01 0.94303323E+02 1.911715 1.794689 -0.984027 2.415354 0.997870 3.550571 10.136282 0.460920 1.304612 -0.705280 0.046494 -0.006028 -0.008561 0.047659 -0.008455 -0.001611 -0.014626 0.041438 0.005235 -0.030024 0.008417 0.021606 1.940886 2.450172 -0.014732 -0.364248 1.567677 -0.115346 1.804809 0.000297 34 H 1.137173 14.004159 11.592248 0.122828 1.131352 0.84629158E+01 0.83682962E+02 1.756506 1.679366 -0.816366 2.495806 0.999432 3.337439 9.169184 0.495664 1.249688 -0.718060 -0.008956 0.029929 0.035237 0.047091 -0.013060 0.001449 0.020647 0.014553 0.001148 -0.028103 0.006326 0.021777 1.756587 1.562375 -0.063086 0.003997 1.744512 0.379983 1.962874 -0.000172 35 H 5.994665 13.616388 12.353116 0.107832 1.298486 0.98557974E+01 0.10194922E+03 1.968266 1.840698 -1.038692 2.373767 0.997277 3.705899 10.653763 0.459314 1.289153 -0.707543 0.028197 -0.032479 0.016162 0.045947 0.001759 0.019348 -0.004255 0.002200 -0.062875 -0.030499 0.009906 0.020593 2.013589 1.923664 -0.309436 0.236704 2.275819 -0.465898 1.841285 0.000287 36 H 4.660318 10.833909 15.305212 0.109151 1.261848 0.88044166E+01 0.88926129E+02 1.962293 1.757823 -1.046950 2.371565 0.997587 3.705093 10.675357 0.460783 1.316077 -0.700849 0.021239 -0.013747 0.037055 0.044868 -0.007475 0.005018 -0.008648 0.032235 0.014253 -0.022245 0.003287 0.018959 2.108806 1.812940 -0.188781 0.527563 1.713808 -0.522800 2.799671 -0.000241 37 H 5.394228 13.083573 9.067152 0.088257 1.075641 0.79131430E+01 0.78106223E+02 1.778615 1.679597 -1.052721 2.368760 0.996920 3.743317 10.790863 0.464170 1.336880 -0.695546 0.001133 0.047625 -0.016468 0.050405 -0.000270 -0.013122 -0.007131 -0.026102 -0.020610 -0.022095 0.003128 0.018967 1.821944 1.527372 0.019490 -0.078987 2.358302 -0.249925 1.580157 -0.000891 38 H 4.412672 9.723877 10.894640 0.118830 1.411179 0.10634275E+02 0.11146033E+03 2.050071 1.892072 -1.043815 2.378482 0.997551 3.584443 10.176889 0.462908 1.262405 -0.715423 -0.019318 -0.039085 0.025595 0.050556 -0.001467 -0.020788 -0.009336 -0.031805 -0.035039 -0.032789 0.008009 0.024780 2.119029 1.838474 0.367643 -0.429657 2.295908 -0.579493 2.222705 0.000142 39 H 0.354080 1.184034 11.948960 0.106607 1.088135 0.74827074E+01 0.72210837E+02 1.741540 1.595816 -0.970583 2.413514 0.998803 3.458251 9.585325 0.497306 1.276258 -0.709716 0.033690 0.013510 0.016966 0.040067 -0.005930 0.016538 -0.010430 0.006114 -0.018431 -0.019306 -0.003597 0.022903 1.827321 2.065768 0.531534 0.314812 1.912912 0.268095 1.503283 -0.000163 40 H -0.744972 13.527586 10.051184 0.094911 1.390427 0.10160450E+02 0.10656477E+03 2.075694 1.868050 -1.582246 2.099961 0.993367 4.252964 12.564221 0.453430 1.287939 -0.703318 -0.041228 0.015399 0.000405 0.044011 -0.011468 0.009313 0.012397 0.012763 0.000124 -0.023335 0.009605 0.013730 2.231115 3.325603 -0.442498 -0.007419 1.740191 0.007193 1.627550 -0.000618 41 H 6.178865 9.220663 9.155012 0.112497 1.577615 0.11828123E+02 0.12744062E+03 2.225489 2.006687 -1.044434 2.374345 0.997310 3.695204 10.671321 0.445286 1.276658 -0.712716 0.019144 -0.040926 -0.010438 0.046372 -0.004849 -0.018631 -0.005306 -0.031212 -0.021969 -0.029457 0.009090 0.020367 2.319660 1.965876 -0.619902 -0.194499 3.140526 0.325470 1.852578 0.001599 42 H 1.658545 12.106745 13.214144 0.082554 1.354567 0.10162593E+02 0.10632689E+03 2.043689 1.883290 -1.229888 2.283502 0.995114 3.884777 11.369326 0.447308 1.308763 -0.702256 -0.045564 0.008565 -0.004583 0.046588 -0.004000 0.001642 -0.006632 0.024538 -0.011907 -0.014695 -0.000593 0.015288 2.087635 2.690551 -0.380896 0.344545 1.676236 -0.278777 1.896118 0.000101 43 H 2.500358 11.337123 8.926576 0.088179 1.938968 0.16047853E+02 0.18785151E+03 2.587321 2.357586 -1.490054 2.144238 0.991389 4.393611 13.514909 0.402864 1.298822 -0.704965 0.037534 -0.034874 -0.026374 0.057624 -0.015191 -0.008550 0.011913 0.018673 0.002945 -0.020608 -0.004364 0.024972 2.669923 3.108332 -0.813046 -0.455271 2.554132 0.531805 2.347306 0.000065 44 H 5.349209 0.429212 10.121472 0.080176 1.356579 0.10377559E+02 0.10956490E+03 2.056734 1.906046 -1.457527 2.160473 0.992504 4.182660 12.451703 0.441903 1.312813 -0.699029 -0.043023 0.008050 -0.032506 0.054519 0.002119 0.022028 -0.006627 0.005578 -0.018876 -0.024759 0.001827 0.022932 2.128886 2.599860 -0.064238 0.672543 1.752162 -0.214087 2.034635 -0.000626 45 H 3.787980 10.789508 4.250667 0.116136 1.233188 0.92581730E+01 0.94302422E+02 1.911703 1.794680 -0.984021 2.415357 0.997870 3.550554 10.136201 0.460923 1.304608 -0.705281 -0.046495 0.006028 -0.008561 0.047659 -0.008456 0.001611 0.014626 0.041438 0.005235 -0.030024 0.008417 0.021607 1.940874 2.450155 -0.014732 0.364244 1.567669 0.115345 1.804798 0.000297 46 H -0.205695 8.196474 2.806248 0.122829 1.131351 0.84629013E+01 0.83682753E+02 1.756502 1.679362 -0.816367 2.495806 0.999432 3.337434 9.169156 0.495666 1.249685 -0.718061 0.008956 -0.029930 0.035237 0.047092 -0.013060 -0.001449 -0.020648 0.014553 0.001148 -0.028103 0.006326 0.021777 1.756583 1.562372 -0.063086 -0.003997 1.744509 -0.379983 1.962870 -0.000171 47 H 3.314813 8.584245 3.567116 0.107832 1.298488 0.98558178E+01 0.10194946E+03 1.968266 1.840698 -1.038693 2.373766 0.997277 3.705901 10.653763 0.459314 1.289151 -0.707544 -0.028197 0.032479 0.016162 0.045947 0.001759 -0.019348 0.004255 0.002200 -0.062875 -0.030499 0.009906 0.020593 2.013589 1.923664 -0.309436 -0.236704 2.275818 0.465898 1.841285 0.000287 48 H 4.649161 11.366724 6.519212 0.109151 1.261846 0.88043953E+01 0.88925825E+02 1.962288 1.757819 -1.046947 2.371566 0.997587 3.705084 10.675312 0.460784 1.316073 -0.700849 -0.021240 0.013747 0.037054 0.044868 -0.007475 -0.005018 0.008648 0.032236 0.014252 -0.022246 0.003287 0.018959 2.108800 1.812934 -0.188780 -0.527561 1.713804 0.522798 2.799662 -0.000240 49 H 3.915251 9.117060 0.281152 0.088257 1.075639 0.79131300E+01 0.78106069E+02 1.778614 1.679596 -1.052719 2.368760 0.996920 3.743315 10.790858 0.464170 1.336881 -0.695546 -0.001134 -0.047625 -0.016468 0.050405 -0.000270 0.013122 0.007131 -0.026102 -0.020609 -0.022095 0.003128 0.018967 1.821943 1.527371 0.019489 0.078987 2.358300 0.249925 1.580157 -0.000891 50 H 4.896807 12.476756 2.108640 0.118830 1.411181 0.10634290E+02 0.11146053E+03 2.050072 1.892072 -1.043816 2.378481 0.997551 3.584446 10.176896 0.462909 1.262404 -0.715424 0.019318 0.039085 0.025595 0.050556 -0.001467 0.020788 0.009336 -0.031805 -0.035039 -0.032789 0.008009 0.024780 2.119030 1.838475 0.367643 0.429657 2.295909 0.579494 2.222706 0.000142 51 H 2.749080 6.216177 3.162960 0.106606 1.088138 0.74827321E+01 0.72211136E+02 1.741543 1.595819 -0.970585 2.413513 0.998803 3.458258 9.585349 0.497306 1.276258 -0.709716 -0.033690 -0.013510 0.016966 0.040067 -0.005930 -0.016538 0.010430 0.006114 -0.018431 -0.019306 -0.003596 0.022903 1.827324 2.065771 0.531535 -0.314813 1.912916 -0.268096 1.503285 -0.000163 52 H 1.676451 8.673047 1.265184 0.094911 1.390428 0.10160454E+02 0.10656482E+03 2.075695 1.868051 -1.582249 2.099960 0.993367 4.252964 12.564223 0.453430 1.287940 -0.703318 0.041228 -0.015399 0.000405 0.044011 -0.011468 -0.009313 -0.012397 0.012763 0.000124 -0.023335 0.009605 0.013730 2.231115 3.325604 -0.442498 0.007420 1.740191 -0.007193 1.627551 -0.000618 53 H 3.130614 12.979970 0.369012 0.112497 1.577626 0.11828227E+02 0.12744207E+03 2.225503 2.006698 -1.044440 2.374341 0.997310 3.695220 10.671396 0.445284 1.276661 -0.712715 -0.019144 0.040926 -0.010438 0.046372 -0.004850 0.018631 0.005306 -0.031211 -0.021969 -0.029456 0.009090 0.020367 2.319675 1.965886 -0.619907 0.194500 3.140549 -0.325472 1.852588 0.001599 54 H -0.727066 10.093888 4.428144 0.082555 1.354534 0.10162275E+02 0.10632252E+03 2.043642 1.883250 -1.229853 2.283519 0.995115 3.884705 11.368989 0.447317 1.308748 -0.702260 0.045565 -0.008565 -0.004583 0.046589 -0.004000 -0.001640 0.006632 0.024540 -0.011906 -0.014696 -0.000592 0.015289 2.087585 2.690481 -0.380882 -0.344533 1.676201 0.278765 1.896073 0.000100 55 H -1.568880 10.863510 0.140576 0.088178 1.938996 0.16048150E+02 0.18785592E+03 2.587348 2.357609 -1.490073 2.144228 0.991389 4.393654 13.515091 0.402862 1.298823 -0.704964 -0.037534 0.034873 -0.026373 0.057624 -0.015191 0.008551 -0.011912 0.018673 0.002942 -0.020607 -0.004365 0.024973 2.669953 3.108370 -0.813058 0.455277 2.554159 -0.531812 2.347329 0.000065 56 H 6.131950 6.970999 1.335472 0.080175 1.356580 0.10377560E+02 0.10956484E+03 2.056729 1.906042 -1.457527 2.160473 0.992504 4.182652 12.451646 0.441905 1.312807 -0.699030 0.043023 -0.008050 -0.032506 0.054519 0.002119 -0.022028 0.006627 0.005578 -0.018876 -0.024759 0.001827 0.022932 2.128880 2.599853 -0.064238 -0.672540 1.752158 0.214086 2.034629 -0.000626 57 C 1.356950 4.432726 7.251964 -0.099869 32.072280 0.43003631E+03 0.10118995E+05 8.764780 6.895082 0.253946 2.041930 0.999868 29.910061 87.042352 0.627869 0.414577 -1.061551 0.020570 -0.076605 -0.011242 0.080111 0.002849 -0.040092 -0.026300 -0.106230 -0.114240 -0.078228 -0.001212 0.079440 9.766256 8.531323 -0.278590 -4.372744 10.863803 -1.325716 9.903641 0.001159 58 C 1.566774 3.316775 4.248910 -0.093102 32.861080 0.41726087E+03 0.97597455E+04 9.000334 6.835440 0.205899 2.033761 0.999822 29.608357 86.342603 0.623618 0.419910 -1.056526 0.053743 -0.032607 0.055935 0.084144 -0.029734 0.009108 -0.035009 0.117359 -0.029803 -0.076581 0.002076 0.074505 10.611456 10.310103 -0.032836 -1.929708 6.794735 -4.388506 14.729531 0.000814 59 C 2.035268 3.646824 3.020627 -0.060023 34.148408 0.41928757E+03 0.98284270E+04 9.329501 6.886325 0.119987 2.009453 0.999745 29.454856 86.256992 0.616084 0.424125 -1.052884 0.079765 -0.004592 -0.022471 0.082996 -0.014560 0.012105 -0.022247 0.054682 -0.006797 -0.040135 0.000149 0.039985 11.406242 9.017209 -0.351851 0.359068 7.446207 -5.548905 17.755310 -0.004301 60 C 3.710384 2.936404 4.164564 0.098454 27.460206 0.31476848E+03 0.69042036E+04 8.097302 6.006440 0.241243 2.080991 0.999836 26.875787 77.450278 0.649695 0.429808 -1.043891 -0.061122 0.013958 0.005941 0.062976 0.004889 0.016644 0.000362 0.007304 -0.121232 -0.044476 0.014783 0.029692 9.608684 9.656175 -0.761020 -0.337450 6.155458 -4.126444 13.014419 -0.007668 61 C 0.777517 2.603394 8.255326 0.107072 25.297854 0.31942334E+03 0.70112887E+04 7.634669 6.047637 0.351985 2.128801 0.999516 26.278429 75.027105 0.649889 0.429374 -1.047248 -0.003360 0.054954 -0.020366 0.058703 0.018718 -0.000427 -0.027407 -0.019056 -0.016316 -0.030973 -0.006767 0.037739 8.706105 8.351034 -0.471604 -3.888391 9.498396 -0.258271 8.268884 -0.013821 62 C 4.329826 2.837241 8.181523 0.102351 28.249296 0.34019419E+03 0.75654081E+04 8.070323 6.092533 0.455142 2.139520 0.999500 27.049902 77.057265 0.673132 0.409167 -1.062795 0.034943 -0.039586 -0.043542 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-0.007688 0.086257 -0.015821 -0.004069 -0.035969 0.009934 0.004647 -0.042777 0.006736 0.036041 13.346592 21.604494 -1.678228 -6.817429 7.098630 -1.042034 11.336651 -0.002152 131 N 5.015692 8.194994 2.498738 -0.204324 39.015599 0.48634841E+03 0.11625265E+05 9.775901 7.166301 -0.296807 1.934791 0.999013 27.667938 77.258676 0.647108 0.395981 -1.090087 -0.054834 -0.054787 0.012427 0.078504 0.000521 -0.034975 0.011423 0.000210 -0.052543 -0.043522 0.008975 0.034547 11.946103 10.599072 4.745301 -1.590580 18.296219 1.782360 6.943017 -0.002803 132 N 6.505742 10.801348 5.821604 -0.232543 44.442705 0.57618870E+03 0.14375934E+05 10.771800 7.888435 -0.103677 1.966076 0.999396 29.629378 84.662744 0.606159 0.404994 -1.083443 -0.104239 0.022575 -0.069358 0.127224 0.006661 -0.053608 0.033440 0.003444 -0.006583 -0.066491 0.006279 0.060212 13.808663 10.609354 0.966272 2.685055 9.585324 7.286752 21.231312 -0.001316 133 N 5.740133 10.252252 3.783252 -0.188537 44.033851 0.48136289E+03 0.11465877E+05 10.669296 7.124364 -0.280794 1.949939 0.998699 27.221310 75.649512 0.650310 0.395413 -1.091488 -0.022087 0.020927 0.080071 0.085657 -0.016471 0.006390 0.020904 0.086102 -0.000324 -0.054691 0.008393 0.046298 14.615509 9.840429 0.465013 2.297569 9.564731 8.570220 24.441367 -0.002305 134 N 0.322663 9.979925 0.279395 -0.242804 43.008289 0.59091489E+03 0.14836803E+05 10.516214 8.009982 -0.164067 1.945229 0.999194 29.882539 85.658890 0.599130 0.407164 -1.081986 -0.018485 -0.070429 0.094503 0.119301 -0.030323 0.011072 0.017008 0.045052 -0.031806 -0.044496 0.001316 0.043180 12.712062 18.468759 -0.807245 -5.954759 7.601505 -1.762303 12.065923 -0.001111 135 N 3.160751 10.936032 17.521041 -0.206936 38.003866 0.54278221E+03 0.13342662E+05 9.671101 7.684328 -0.170971 1.968358 0.998315 28.558208 81.016342 0.610762 0.407960 -1.081393 0.051434 0.033944 0.078046 0.099442 -0.005759 -0.016617 -0.000619 -0.073022 -0.073413 -0.041217 -0.007988 0.049205 11.233767 11.138081 0.306829 5.597382 10.195122 0.449857 12.368098 0.018152 136 N 4.465449 6.069653 2.052410 -0.221292 37.758075 0.54463227E+03 0.13366302E+05 9.499694 7.610554 -0.015235 2.005168 0.999379 28.795687 80.964001 0.625803 0.398805 -1.090250 -0.035872 0.089693 0.053088 0.110227 0.022213 -0.036905 -0.001355 0.067270 -0.002920 -0.043056 -0.018458 0.061514 10.827088 9.668818 2.627386 -2.470760 15.044152 1.869715 7.768295 0.017512 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 7.999999 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= 63446 The rms potential error without charges in kcal/mol is= 2.78930 The rms potential error with partial charges in kcal/mol is= 1.03331 The RRMSE value at monopole order= 0.37045 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.01669 The RRMSE value at monopole order with cloud penetration is= 0.36450 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.65048 The RRMSE value at dipole order= 0.23320 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.63890 The RRMSE value at dipole order with cloud penetration= 0.22905 ****************************************************** 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.