156 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 11.077800 0.000000 0.000000 }, { -5.538900 9.593656 0.000000 }, { 0.000000 0.000000 27.879300 }] Co 9.247470 1.638117 0.814076 0.839279 Co 2.333816 0.766053 10.107083 0.839358 Co 5.035414 7.189486 19.400090 0.839265 Co 3.708570 7.955539 27.065224 0.839373 Co -3.205084 8.827603 17.772217 0.839348 Co -0.503486 2.404170 8.479210 0.839266 H 7.920627 4.234640 0.008364 0.102086 H 4.499802 4.819853 2.015673 0.134274 H 7.103085 1.993562 3.083451 0.098098 H 6.273358 2.354283 5.146519 0.115730 H 4.942360 1.890910 6.978189 0.118046 H 1.689918 2.850275 4.864938 0.113812 H 3.002638 3.331877 3.036056 0.128484 H 5.245892 0.616872 9.301371 0.102159 H 7.463114 3.286787 11.308680 0.134190 H 3.713832 2.445423 12.376458 0.098086 H 4.441090 2.983627 14.439526 0.115714 H 4.705296 4.367992 16.271196 0.118126 H 7.162352 6.705006 14.157945 0.113748 H 6.923071 5.327357 12.329063 0.128449 H 3.450181 4.742144 18.594657 0.102129 H 4.653784 1.487017 20.601966 0.134346 H 5.799782 5.154671 21.669744 0.098027 H 5.902252 4.255746 23.732812 0.115722 H 6.969044 3.334755 25.564482 0.118239 H 7.764430 0.038375 23.451231 0.113739 H 6.690991 0.934422 21.622349 0.128365 H 2.381727 5.359016 -0.008364 0.102089 H -1.039098 4.773803 25.863627 0.134272 H 1.564185 7.600094 24.795849 0.098100 H 0.734458 7.239373 22.732781 0.115729 H -0.596540 7.702746 20.901111 0.118046 H -3.848982 6.743381 23.014362 0.113813 H -2.536262 6.261779 24.843244 0.128484 H -0.293008 8.976784 18.577929 0.102159 H 1.924214 6.306869 16.570620 0.134189 H -1.825068 7.148233 15.502842 0.098087 H -1.097810 6.610029 13.439774 0.115715 H -0.833604 5.225664 11.608104 0.118128 H 1.623452 2.888650 13.721355 0.113750 H 1.384171 4.266299 15.550237 0.128449 H -2.088719 4.851512 9.284643 0.102127 H -0.885116 8.106639 7.277334 0.134348 H 0.260882 4.438985 6.209556 0.098026 H 0.363352 5.337910 4.146488 0.115724 H 1.430144 6.258901 2.314818 0.118241 H 2.225530 9.555281 4.428069 0.113743 H 1.152091 8.659234 6.256951 0.128369 C 7.340150 3.996717 0.695867 0.069444 C 6.153164 4.709526 0.842791 -0.040218 C 5.299620 4.361276 1.894120 -0.106716 C 5.646909 3.337633 2.748620 0.041621 C 6.856050 2.680467 2.508858 0.028298 C 4.793918 2.950049 3.904217 0.080163 C 5.353347 2.479960 5.089087 -0.146419 C 4.552422 2.195988 6.190041 -0.084408 C 3.188745 2.362917 6.124803 -0.033535 C 2.614361 2.770648 4.928781 -0.094853 C 3.401992 3.060376 3.831731 -0.139674 C 5.808644 5.803203 27.740182 0.584774 C 2.311383 2.151857 7.349820 0.618945 C 5.330083 1.238541 9.988874 0.069603 C 6.540887 1.910097 10.135798 -0.040257 C 6.666066 2.823413 11.187127 -0.106750 C 5.605921 3.034473 12.041627 0.041705 C 4.432228 2.315909 11.801865 0.028295 C 5.696759 3.966977 13.197224 0.080067 C 5.009935 3.717542 14.382094 -0.146276 C 5.164470 4.553149 15.483048 -0.084605 C 5.990874 5.650663 15.417810 -0.033490 C 6.631171 5.944229 14.221789 -0.094695 C 6.488267 5.117256 13.124738 -0.139690 C 7.660299 1.661621 9.153889 0.584605 C 6.246771 6.516011 16.642827 0.618812 C 3.946466 4.358398 19.282160 0.069153 C 3.922649 2.974033 19.429084 -0.039927 C 4.651014 2.408967 20.480413 -0.106827 C 5.363871 3.221550 21.334913 0.041502 C 5.328422 4.597280 21.095151 0.028579 C 6.126023 2.676630 22.490510 0.079950 C 6.253418 3.396154 23.675380 -0.146128 C 6.899808 2.844519 24.776334 -0.084618 C 7.437081 1.580075 24.711096 -0.033707 C 7.371168 0.878779 23.515074 -0.094567 C 6.726440 1.416024 22.418024 -0.139621 C 3.147757 2.128832 18.447175 0.584630 C 8.058546 0.925788 25.936113 0.618750 C 1.801250 5.596939 27.183433 0.069449 C 0.614264 4.884130 27.036509 -0.040213 C -0.239280 5.232380 25.985180 -0.106714 C 0.108009 6.256023 25.130680 0.041619 C 1.317150 6.913189 25.370442 0.028302 C -0.744982 6.643607 23.975083 0.080165 C -0.185553 7.113696 22.790213 -0.146418 C -0.986478 7.397668 21.689259 -0.084409 C -2.350155 7.230739 21.754497 -0.033537 C -2.924539 6.823008 22.950519 -0.094852 C -2.136908 6.533280 24.047569 -0.139673 C 0.269744 3.790453 0.139118 0.584758 C -3.227517 7.441799 20.529480 0.618942 C -0.208817 8.355115 17.890426 0.069603 C 1.001987 7.683559 17.743502 -0.040258 C 1.127166 6.770243 16.692173 -0.106747 C 0.067021 6.559183 15.837673 0.041708 C -1.106672 7.277747 16.077435 0.028297 C 0.157859 5.626679 14.682076 0.080065 C -0.528965 5.876114 13.497206 -0.146273 C -0.374430 5.040507 12.396252 -0.084599 C 0.451974 3.942993 12.461490 -0.033484 C 1.092271 3.649427 13.657511 -0.094694 C 0.949367 4.476400 14.754562 -0.139690 C 2.121399 7.932035 18.725411 0.584609 C 0.707871 3.077645 11.236473 0.618817 C -1.592434 5.235258 8.597140 0.069154 C -1.616251 6.619623 8.450216 -0.039925 C -0.887886 7.184689 7.398887 -0.106825 C -0.175029 6.372106 6.544387 0.041501 C -0.210478 4.996376 6.784149 0.028581 C 0.587123 6.917026 5.388790 0.079954 C 0.714518 6.197502 4.203920 -0.146123 C 1.360908 6.749137 3.102966 -0.084617 C 1.898181 8.013581 3.168204 -0.033708 C 1.832268 8.714877 4.364226 -0.094563 C 1.187540 8.177632 5.461276 -0.139617 C -2.391143 7.464824 9.432125 0.584630 C 2.519646 8.667868 1.943187 0.618748 N 7.680793 2.986505 1.497118 -0.204819 N 4.284893 1.448642 10.790125 -0.204897 N 4.651014 5.158509 20.083411 -0.204785 N 2.141893 6.607151 26.382182 -0.204834 N -1.254007 8.145014 17.089175 -0.204895 N -0.887886 4.435147 7.795889 -0.204787 O 6.561381 5.973010 26.770261 -0.568879 O 4.771208 6.479555 0.147760 -0.566239 O 2.888536 1.779623 8.397524 -0.527264 O 1.102795 2.387861 7.216278 -0.560156 O 7.430988 0.924828 8.183969 -0.568730 O 8.764755 2.221891 9.440767 -0.566160 O 5.635831 6.202299 17.690531 -0.527086 O -4.022349 7.444677 16.509285 -0.560153 O 2.624331 2.695817 17.477254 -0.568859 O 3.080736 0.892210 18.734053 -0.566244 O 8.092333 1.611734 26.983817 -0.527013 O 2.919554 9.354774 25.802571 -0.560178 O 1.022481 3.620646 1.109039 -0.568889 O -0.767692 3.114101 27.731540 -0.566230 O -2.650364 7.814033 19.481776 -0.527239 O 6.641695 7.205795 20.663022 -0.560158 O 1.892088 8.668828 19.695331 -0.568726 O 3.225855 7.371765 18.438533 -0.566157 O 0.096931 3.391357 10.188769 -0.527101 O 1.516551 2.148979 11.370015 -0.560158 O -2.914569 6.897839 10.402046 -0.568864 O -2.458164 8.701446 9.145247 -0.566257 O 2.553433 7.981922 0.895483 -0.527010 O 8.458454 0.238882 2.076729 -0.560156 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 9.247470 1.638117 0.814076 0.839279 131.378678 0.27152085E+04 0.93922717E+05 19.794608 16.090861 0.413662 1.954318 0.998755 50.146751 138.318992 0.495167 0.357591 -1.187777 0.042050 0.005551 0.014250 0.044745 0.028230 0.074965 -0.136739 0.099726 0.337510 -0.190907 -0.003335 0.194242 23.793902 22.706128 7.573022 -3.131203 29.754107 -4.173426 18.921472 2.815899 2 Co 2.333816 0.766053 10.107083 0.839358 131.361631 0.27149318E+04 0.93909893E+05 19.792008 16.089270 0.414150 1.954465 0.998757 50.146992 138.313129 0.495232 0.357557 -1.187816 -0.016274 -0.039214 0.014217 0.044774 0.029105 -0.155893 0.003353 -0.098960 0.337968 -0.191002 -0.003324 0.194326 23.790139 21.430347 -6.835718 -2.048428 31.019876 4.797304 18.920193 2.816200 3 Co 5.035414 7.189486 19.400090 0.839265 131.401669 0.27158495E+04 0.93950210E+05 19.796477 16.092432 0.413366 1.954205 0.998755 50.152636 138.338072 0.495159 0.357576 -1.187792 -0.025879 0.033706 0.014322 0.044843 -0.057286 0.080850 0.133384 -0.000880 0.338077 -0.190955 -0.003451 0.194406 23.796059 34.553885 -0.735057 5.179167 17.910685 -0.625391 18.923606 2.816105 4 Co 3.708570 7.955539 27.065224 0.839373 131.367741 0.27149228E+04 0.93910005E+05 19.793175 16.089708 0.413833 1.954382 0.998754 50.145597 138.311996 0.495201 0.357577 -1.187793 0.042053 -0.005540 -0.014243 0.044743 -0.028196 -0.075009 -0.136734 0.099642 0.337646 -0.190882 -0.003418 0.194300 23.792177 22.704500 -7.572422 3.130998 29.751839 -4.173170 18.920190 2.815979 5 Co -3.205084 8.827603 17.772217 0.839348 131.370805 0.27151555E+04 0.93919602E+05 19.792854 16.089883 0.414157 1.954451 0.998758 50.148937 138.320129 0.495225 0.357555 -1.187818 -0.016244 0.039244 -0.014242 0.044797 -0.029082 0.155979 0.003254 -0.099096 0.338116 -0.191112 -0.003312 0.194424 23.791260 21.431353 6.836252 2.048545 31.021497 4.797580 18.920930 2.816124 6 Co -0.503486 2.404170 8.479210 0.839266 131.394320 0.27156731E+04 0.93942412E+05 19.795629 16.091808 0.413374 1.954221 0.998755 50.151600 138.333145 0.495175 0.357572 -1.187798 -0.025842 -0.033725 -0.014305 0.044830 0.057367 -0.080872 0.133292 -0.000949 0.337774 -0.190947 -0.003321 0.194268 23.794959 34.552126 0.735037 -5.178941 17.909929 -0.625354 18.922821 2.816151 7 H 7.920627 4.234640 0.008364 0.102086 1.198409 0.85362825E+01 0.85744948E+02 1.899358 1.730503 -1.345465 2.237995 0.993888 3.808913 11.024394 0.463510 1.315550 -0.699357 0.029934 0.012316 -0.034963 0.047646 0.004478 -0.010417 -0.002340 0.006931 0.006417 -0.008833 -0.005121 0.013954 2.008970 2.185795 0.101959 -0.594772 1.640806 -0.203016 2.200310 0.000351 8 H 4.499802 4.819853 2.015673 0.134274 1.003057 0.71158390E+01 0.68212635E+02 1.693364 1.589638 -1.036590 2.408914 0.997780 3.394522 9.559092 0.479806 1.331685 -0.698097 -0.032889 0.020492 0.003688 0.038926 -0.007803 -0.002904 0.002352 0.008372 -0.011373 -0.007070 -0.004568 0.011638 1.743884 2.080349 -0.409817 -0.133697 1.649109 -0.084853 1.502195 0.000048 9 H 7.103085 1.993562 3.083451 0.098098 1.151233 0.81327266E+01 0.80202834E+02 1.803513 1.654777 -1.243414 2.281793 0.995188 3.677309 10.331885 0.491902 1.262625 -0.711026 0.011794 -0.032575 0.026128 0.043392 -0.001682 0.002136 -0.009237 0.003183 0.008062 -0.009780 -0.000488 0.010268 1.882010 1.550596 -0.298499 0.025346 2.164454 -0.490051 1.930978 0.000207 10 H 6.273358 2.354283 5.146519 0.115730 1.114369 0.81768837E+01 0.80395179E+02 1.752788 1.655967 -0.918980 2.446145 0.998483 3.422471 9.465196 0.495356 1.257612 -0.714852 0.036320 -0.008047 0.007301 0.037911 -0.003211 0.000805 -0.007174 0.025297 0.004524 -0.016547 0.003943 0.012604 1.787237 2.284085 -0.149829 -0.021560 1.441144 -0.040133 1.636483 0.000040 11 H 4.942360 1.890910 6.978189 0.118046 1.039195 0.72384457E+01 0.69803461E+02 1.732222 1.598327 -1.197406 2.314868 0.995555 3.607210 10.245118 0.479907 1.323480 -0.697989 0.016685 -0.013687 0.032588 0.039086 -0.001278 0.003059 -0.005507 0.010390 0.013799 -0.009627 0.000985 0.008642 1.814762 1.653034 -0.149492 0.336191 1.465019 -0.333253 2.326233 0.000116 12 H 1.689918 2.850275 4.864938 0.113812 1.171742 0.84762653E+01 0.84054044E+02 1.813039 1.685910 -0.864746 2.468895 0.999043 3.435861 9.529130 0.491198 1.257463 -0.715190 -0.039773 0.001390 -0.006056 0.040256 -0.002058 0.004436 -0.005020 0.027922 -0.000648 -0.015513 -0.000216 0.015729 1.873278 2.493490 -0.185250 -0.031148 1.493014 -0.035196 1.633329 -0.000066 13 H 3.002638 3.331877 3.036056 0.128484 1.034564 0.72674346E+01 0.70172519E+02 1.735870 1.610248 -1.046921 2.393279 0.997184 3.520217 10.013484 0.474116 1.337937 -0.695903 -0.019917 0.008905 -0.031333 0.038180 -0.002518 0.000438 -0.006673 0.019154 0.018524 -0.015028 0.006101 0.008927 1.803611 1.720938 -0.139526 0.320912 1.466895 -0.316275 2.222999 0.000039 14 H 5.245892 0.616872 9.301371 0.102159 1.198194 0.85350332E+01 0.85740218E+02 1.900213 1.731206 -1.344697 2.238476 0.993891 3.809489 11.031168 0.463024 1.316811 -0.699100 -0.004321 -0.032072 -0.034926 0.047614 0.000749 0.003179 0.010181 -0.011227 0.006446 -0.008835 -0.005108 0.013944 2.009929 1.689482 0.185150 0.121661 2.138888 0.617054 2.201417 0.000355 15 H 7.463114 3.286787 11.308680 0.134190 1.003499 0.71195900E+01 0.68255748E+02 1.693629 1.589872 -1.036199 2.409036 0.997781 3.395250 9.560803 0.479868 1.331375 -0.698156 0.034252 0.018252 0.003686 0.038986 0.007517 0.003500 0.001309 0.009325 -0.011430 -0.007065 -0.004570 0.011635 1.744163 2.112192 0.391726 -0.006621 1.617876 0.158273 1.502421 0.000054 16 H 3.713832 2.445423 12.376458 0.098086 1.151383 0.81338532E+01 0.80215696E+02 1.803560 1.654803 -1.245089 2.281061 0.995167 3.677472 10.332024 0.491944 1.262489 -0.711054 -0.034159 0.006083 0.026085 0.043408 0.002218 -0.009070 0.002769 0.001288 0.008099 -0.009787 -0.000483 0.010270 1.882070 2.269600 -0.116570 -0.437125 1.445573 0.223093 1.931038 0.000212 17 H 4.441090 2.983627 14.439526 0.115714 1.114309 0.81762726E+01 0.80387767E+02 1.752744 1.655920 -0.919343 2.445997 0.998478 3.422374 9.464883 0.495356 1.257634 -0.714848 -0.025156 -0.027422 0.007286 0.037919 0.012564 -0.006628 0.002872 -0.007080 0.004522 -0.016550 0.003934 0.012616 1.787196 1.781615 0.439920 -0.023973 1.943554 0.038737 1.636418 0.000045 18 H 4.705296 4.367992 16.271196 0.118126 1.038982 0.72368579E+01 0.69785686E+02 1.732137 1.598273 -1.198164 2.314599 0.995541 3.606929 10.244793 0.479851 1.323680 -0.697949 -0.020202 -0.007605 0.032546 0.039054 0.005142 -0.006290 0.000109 -0.003017 0.013828 -0.009637 0.001002 0.008635 1.814656 1.641430 0.156137 -0.456616 1.476524 -0.124497 2.326013 0.000119 19 H 7.162352 6.705006 14.157945 0.113748 1.172208 0.84805657E+01 0.84109140E+02 1.813680 1.686462 -0.865492 2.468527 0.999030 3.436670 9.532741 0.491053 1.257650 -0.715148 0.021107 0.033771 -0.006025 0.040277 0.013114 -0.006577 -0.001348 -0.010386 -0.000736 -0.015497 -0.000248 0.015745 1.873958 1.904242 0.526139 -0.014911 2.083750 0.044608 1.633881 -0.000057 20 H 6.923071 5.327357 12.329063 0.128449 1.034815 0.72697432E+01 0.70202335E+02 1.736357 1.610664 -1.047299 2.393111 0.997179 3.520835 10.016688 0.473971 1.338204 -0.695849 0.017664 0.012805 -0.031335 0.038181 0.009564 -0.006006 0.002979 -0.005189 0.018506 -0.015042 0.006115 0.008927 1.804135 1.651684 0.179848 -0.434558 1.536993 -0.119838 2.223728 0.000044 21 H 3.450181 4.742144 18.594657 0.102129 1.197671 0.85294494E+01 0.85648293E+02 1.897555 1.729035 -1.344374 2.238427 0.993917 3.806700 11.011623 0.464078 1.314370 -0.699603 -0.025623 0.019783 -0.035031 0.047698 -0.005230 0.007213 -0.007809 0.004308 0.006300 -0.008799 -0.005100 0.013899 2.006954 1.863559 -0.286498 0.472422 1.959305 -0.412893 2.197998 0.000355 22 H 4.653784 1.487017 20.601966 0.134346 1.002595 0.71119259E+01 0.68166649E+02 1.692966 1.589299 -1.036763 2.408889 0.997777 3.393771 9.556795 0.479806 1.331850 -0.698066 -0.001244 -0.038715 0.003712 0.038912 0.000311 -0.000608 -0.003672 -0.017710 -0.011382 -0.007081 -0.004557 0.011637 1.743458 1.401728 0.018163 0.140285 2.326771 -0.073320 1.501874 0.000050 23 H 5.799782 5.154671 21.669744 0.098027 1.151340 0.81335692E+01 0.80213415E+02 1.803652 1.654886 -1.243443 2.281796 0.995184 3.677491 10.332624 0.491874 1.262660 -0.711019 0.022357 0.026500 0.026135 0.043418 -0.000547 0.006921 0.006468 -0.004545 0.008034 -0.009783 -0.000474 0.010257 1.882164 1.752628 0.415133 0.411782 1.962747 0.267039 1.931119 0.000206 24 H 5.902252 4.255746 23.732812 0.115722 1.114401 0.81768397E+01 0.80392352E+02 1.752590 1.655775 -0.918653 2.446241 0.998491 3.422395 9.463966 0.495483 1.257327 -0.714913 -0.011181 0.035505 0.007332 0.037939 -0.009360 0.005830 0.004290 -0.018187 0.004519 -0.016561 0.003958 0.012603 1.787038 1.521961 -0.290065 0.045516 2.202883 0.001406 1.636270 0.000034 25 H 6.969044 3.334755 25.564482 0.118239 1.038741 0.72345670E+01 0.69754372E+02 1.731456 1.597701 -1.196474 2.315356 0.995563 3.606022 10.239765 0.480106 1.323152 -0.698056 0.003485 0.021280 0.032567 0.039059 -0.003866 0.003259 0.005375 -0.007421 0.013789 -0.009636 0.001018 0.008618 1.813912 1.382064 -0.006667 0.120414 1.734728 0.457396 2.324943 0.000113 26 H 7.764430 0.038375 23.451231 0.113739 1.171993 0.84783432E+01 0.84078749E+02 1.813185 1.686028 -0.864484 2.468945 0.999047 3.436223 9.529977 0.491226 1.257331 -0.715218 0.018692 -0.035142 -0.006033 0.040259 -0.011050 0.002127 0.006365 -0.017543 -0.000672 -0.015509 -0.000229 0.015738 1.873431 1.582810 -0.340665 0.046063 2.404059 -0.009388 1.633425 -0.000071 27 H 6.690991 0.934422 21.622349 0.128365 1.034987 0.72711202E+01 0.70217544E+02 1.736391 1.610692 -1.046901 2.393295 0.997186 3.521109 10.016946 0.474031 1.337996 -0.695890 0.002272 -0.021709 -0.031363 0.038211 -0.007039 0.005592 0.003729 -0.013960 0.018537 -0.015058 0.006112 0.008946 1.804173 1.409929 -0.040255 0.113496 1.778816 0.436288 2.223773 0.000041 28 H 2.381727 5.359016 -0.008364 0.102089 1.198411 0.85363035E+01 0.85745327E+02 1.899371 1.730513 -1.345469 2.237993 0.993888 3.808926 11.024491 0.463505 1.315562 -0.699354 0.029934 -0.012317 0.034963 0.047646 -0.004479 0.010417 -0.002340 0.006932 0.006416 -0.008834 -0.005121 0.013954 2.008984 2.185811 -0.101960 0.594778 1.640816 -0.203019 2.200326 0.000351 29 H -1.039098 4.773803 25.863627 0.134272 1.003064 0.71158957E+01 0.68213223E+02 1.693361 1.589635 -1.036605 2.408909 0.997780 3.394536 9.559093 0.479811 1.331670 -0.698100 -0.032889 -0.020493 -0.003689 0.038927 0.007803 0.002904 0.002353 0.008372 -0.011375 -0.007070 -0.004569 0.011639 1.743882 2.080347 0.409817 0.133697 1.649107 -0.084853 1.502191 0.000045 30 H 1.564185 7.600094 24.795849 0.098100 1.151249 0.81328838E+01 0.80204923E+02 1.803543 1.654802 -1.243434 2.281784 0.995188 3.677361 10.332129 0.491893 1.262639 -0.711022 0.011793 0.032575 -0.026128 0.043392 0.001682 -0.002135 -0.009237 0.003181 0.008063 -0.009779 -0.000489 0.010268 1.882042 1.550621 0.298506 -0.025346 2.164494 -0.490064 1.931012 0.000204 31 H 0.734458 7.239373 22.732781 0.115729 1.114362 0.81768275E+01 0.80394570E+02 1.752790 1.655968 -0.918979 2.446146 0.998483 3.422469 9.465219 0.495352 1.257622 -0.714850 0.036320 0.008048 -0.007301 0.037911 0.003211 -0.000805 -0.007173 0.025296 0.004525 -0.016547 0.003943 0.012604 1.787239 2.284088 0.149829 0.021560 1.441145 -0.040133 1.636484 0.000036 32 H -0.596540 7.702746 20.901111 0.118046 1.039186 0.72383682E+01 0.69802482E+02 1.732208 1.598316 -1.197395 2.314874 0.995555 3.607186 10.245011 0.479910 1.323475 -0.697990 0.016686 0.013687 -0.032588 0.039086 0.001278 -0.003059 -0.005506 0.010389 0.013799 -0.009626 0.000985 0.008642 1.814747 1.653022 0.149490 -0.336187 1.465009 -0.333248 2.326211 0.000117 33 H -3.848982 6.743381 23.014362 0.113813 1.171746 0.84763129E+01 0.84054818E+02 1.813062 1.685929 -0.864749 2.468894 0.999043 3.435866 9.529229 0.491188 1.257486 -0.715185 -0.039773 -0.001391 0.006055 0.040255 0.002059 -0.004435 -0.005020 0.027920 -0.000647 -0.015513 -0.000215 0.015728 1.873302 2.493527 0.185255 0.031150 1.493031 -0.035197 1.633349 -0.000071 34 H -2.536262 6.261779 24.843244 0.128484 1.034560 0.72673868E+01 0.70171866E+02 1.735857 1.610237 -1.046924 2.393279 0.997184 3.520200 10.013387 0.474121 1.337927 -0.695905 -0.019917 -0.008905 0.031333 0.038181 0.002518 -0.000438 -0.006673 0.019153 0.018525 -0.015027 0.006100 0.008927 1.803596 1.720924 0.139524 -0.320908 1.466884 -0.316271 2.222981 0.000037 35 H -0.293008 8.976784 18.577929 0.102159 1.198190 0.85350027E+01 0.85739787E+02 1.900205 1.731199 -1.344701 2.238474 0.993891 3.809480 11.031114 0.463026 1.316806 -0.699101 -0.004322 0.032072 0.034925 0.047614 -0.000749 -0.003179 0.010181 -0.011226 0.006447 -0.008835 -0.005108 0.013943 2.009920 1.689476 -0.185149 -0.121660 2.138878 0.617049 2.201406 0.000357 36 H 1.924214 6.306869 16.570620 0.134189 1.003484 0.71194607E+01 0.68254275E+02 1.693623 1.589866 -1.036192 2.409038 0.997781 3.395217 9.560729 0.479864 1.331391 -0.698153 0.034252 -0.018252 -0.003687 0.038986 -0.007517 -0.003500 0.001309 0.009325 -0.011430 -0.007066 -0.004570 0.011635 1.744157 2.112185 -0.391724 0.006621 1.617871 0.158272 1.502416 0.000055 37 H -1.825068 7.148233 15.502842 0.098087 1.151381 0.81338376E+01 0.80215514E+02 1.803559 1.654802 -1.245087 2.281064 0.995167 3.677469 10.332018 0.491944 1.262490 -0.711054 -0.034159 -0.006083 -0.026085 0.043408 -0.002218 0.009070 0.002769 0.001288 0.008100 -0.009787 -0.000483 0.010270 1.882070 2.269600 0.116570 0.437125 1.445572 0.223093 1.931037 0.000213 38 H -1.097810 6.610029 13.439774 0.115715 1.114310 0.81762812E+01 0.80387895E+02 1.752748 1.655923 -0.919348 2.445995 0.998478 3.422370 9.464883 0.495354 1.257638 -0.714848 -0.025157 0.027421 -0.007287 0.037919 -0.012564 0.006628 0.002872 -0.007079 0.004522 -0.016549 0.003934 0.012616 1.787199 1.781619 -0.439923 0.023973 1.943559 0.038736 1.636420 0.000044 39 H -0.833604 5.225664 11.608104 0.118128 1.038974 0.72367774E+01 0.69784639E+02 1.732120 1.598258 -1.198174 2.314596 0.995541 3.606894 10.244637 0.479857 1.323671 -0.697951 -0.020202 0.007605 -0.032546 0.039054 -0.005141 0.006290 0.000109 -0.003016 0.013828 -0.009636 0.001001 0.008635 1.814638 1.641415 -0.156135 0.456611 1.476509 -0.124497 2.325989 0.000118 40 H 1.623452 2.888650 13.721355 0.113750 1.172213 0.84806038E+01 0.84109549E+02 1.813677 1.686460 -0.865510 2.468517 0.999029 3.436678 9.532741 0.491056 1.257640 -0.715150 0.021106 -0.033770 0.006025 0.040277 -0.013114 0.006577 -0.001348 -0.010385 -0.000737 -0.015496 -0.000249 0.015745 1.873954 1.904239 -0.526138 0.014910 2.083747 0.044608 1.633878 -0.000058 41 H 1.384171 4.266299 15.550237 0.128449 1.034820 0.72697957E+01 0.70203021E+02 1.736369 1.610674 -1.047293 2.393112 0.997179 3.520851 10.016771 0.473967 1.338210 -0.695848 0.017664 -0.012804 0.031334 0.038181 -0.009564 0.006006 0.002978 -0.005189 0.018506 -0.015043 0.006115 0.008927 1.804147 1.651695 -0.179851 0.434562 1.537003 -0.119840 2.223744 0.000045 42 H -2.088719 4.851512 9.284643 0.102127 1.197673 0.85294626E+01 0.85648430E+02 1.897555 1.729034 -1.344381 2.238425 0.993917 3.806700 11.011611 0.464079 1.314368 -0.699603 -0.025623 -0.019784 0.035031 0.047698 0.005231 -0.007213 -0.007809 0.004308 0.006300 -0.008799 -0.005100 0.013899 2.006954 1.863559 0.286498 -0.472423 1.959303 -0.412893 2.197999 0.000355 43 H -0.885116 8.106639 7.277334 0.134348 1.002602 0.71119902E+01 0.68167413E+02 1.692973 1.589305 -1.036772 2.408886 0.997777 3.393782 9.556834 0.479806 1.331848 -0.698066 -0.001244 0.038714 -0.003711 0.038912 -0.000310 0.000608 -0.003672 -0.017710 -0.011381 -0.007081 -0.004556 0.011637 1.743465 1.401733 -0.018163 -0.140286 2.326783 -0.073320 1.501879 0.000050 44 H 0.260882 4.438985 6.209556 0.098026 1.151323 0.81334097E+01 0.80211320E+02 1.803625 1.654862 -1.243441 2.281796 0.995184 3.677439 10.332390 0.491882 1.262648 -0.711022 0.022356 -0.026500 -0.026136 0.043418 0.000548 -0.006921 0.006468 -0.004545 0.008033 -0.009784 -0.000473 0.010257 1.882134 1.752601 -0.415124 -0.411773 1.962713 0.267034 1.931088 0.000209 45 H 0.363352 5.337910 4.146488 0.115724 1.114388 0.81767092E+01 0.80390622E+02 1.752565 1.655753 -0.918636 2.446252 0.998491 3.422361 9.463797 0.495491 1.257314 -0.714916 -0.011181 -0.035506 -0.007332 0.037940 0.009361 -0.005830 0.004290 -0.018188 0.004517 -0.016562 0.003958 0.012605 1.787012 1.521942 0.290058 -0.045515 2.202847 0.001405 1.636246 0.000039 46 H 1.430144 6.258901 2.314818 0.118241 1.038753 0.72346810E+01 0.69755835E+02 1.731478 1.597719 -1.196474 2.315355 0.995563 3.606062 10.239948 0.480100 1.323162 -0.698054 0.003484 -0.021280 -0.032567 0.039059 0.003867 -0.003260 0.005375 -0.007422 0.013790 -0.009637 0.001019 0.008618 1.813935 1.382080 0.006668 -0.120416 1.734750 0.457404 2.324975 0.000114 47 H 2.225530 9.555281 4.428069 0.113743 1.171979 0.84782074E+01 0.84076933E+02 1.813157 1.686004 -0.864465 2.468957 0.999047 3.436197 9.529829 0.491235 1.257315 -0.715221 0.018693 0.035143 0.006034 0.040260 0.011051 -0.002127 0.006365 -0.017544 -0.000674 -0.015509 -0.000230 0.015739 1.873401 1.582787 0.340656 -0.046061 2.404016 -0.009386 1.633399 -0.000065 48 H 1.152091 8.659234 6.256951 0.128369 1.034981 0.72710611E+01 0.70216819E+02 1.736383 1.610684 -1.046896 2.393298 0.997187 3.521091 10.016878 0.474033 1.337994 -0.695890 0.002272 0.021709 0.031363 0.038211 0.007039 -0.005592 0.003729 -0.013960 0.018537 -0.015058 0.006112 0.008946 1.804163 1.409923 0.040254 -0.113495 1.778807 0.436284 2.223761 0.000043 49 C 7.340150 3.996717 0.695867 0.069444 29.228673 0.35545726E+03 0.79981604E+04 8.452141 6.436453 -0.172883 1.951991 0.999232 26.990643 77.534433 0.622825 0.437056 -1.044620 0.002330 -0.042995 0.030007 0.052482 0.057097 0.012489 0.034352 -0.028430 0.045840 -0.068224 -0.004390 0.072614 9.749037 10.635771 -3.060511 -2.023035 9.539895 -2.434026 9.071446 -0.001500 50 C 6.153164 4.709526 0.842791 -0.040218 37.791945 0.43184521E+03 0.10022839E+05 9.638770 6.824571 0.167221 2.059434 0.999338 26.839497 73.911958 0.652514 0.404440 -1.084062 -0.009662 -0.018407 0.025533 0.032926 0.004529 -0.006865 0.023901 0.005116 -0.016980 -0.028723 0.007243 0.021480 11.788598 11.404057 -3.870742 -1.479250 11.924933 -4.920700 12.036804 0.004554 51 C 5.299620 4.361276 1.894120 -0.106716 34.095923 0.42138706E+03 0.98495439E+04 9.235066 6.920594 0.040992 1.994839 0.999538 28.925428 83.461518 0.614801 0.426223 -1.055904 0.003952 0.004177 -0.011812 0.013137 0.016943 0.021456 0.044056 -0.007871 -0.025443 -0.045841 -0.011455 0.057297 10.765014 9.564933 -1.485493 -2.532035 9.785356 -4.966773 12.944752 -0.004216 52 C 5.646909 3.337633 2.748620 0.041621 38.058443 0.40421850E+03 0.92492817E+04 9.763365 6.653967 0.038079 2.024109 0.999255 26.169236 72.100097 0.651685 0.410749 -1.077374 -0.017229 0.004863 -0.000738 0.017917 0.002515 0.004341 0.001594 0.022654 0.014629 -0.014109 0.002100 0.012009 12.318615 12.077958 -1.166825 -5.681380 9.189743 -4.309545 15.688143 0.002904 53 C 6.856050 2.680467 2.508858 0.028298 30.552887 0.36082211E+03 0.81239513E+04 8.622320 6.429279 0.094231 2.033824 0.999652 27.075637 77.014016 0.633241 0.429598 -1.052402 0.029225 0.009989 -0.051948 0.060436 0.034315 0.042307 0.015320 -0.065415 0.060375 -0.070633 0.006441 0.064193 10.050945 10.758332 -2.213846 -4.098468 8.442058 -2.033530 10.952445 -0.001722 54 C 4.793918 2.950049 3.904217 0.080163 37.415123 0.41027832E+03 0.94421791E+04 9.725542 6.747485 -0.089042 1.980757 0.999234 26.340146 73.267060 0.639552 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1.102795 2.387861 7.216278 -0.560156 41.243270 0.54166914E+03 0.13088521E+05 9.561013 7.233129 0.079049 2.060810 0.997662 28.222354 75.173282 0.699842 0.362201 -1.132760 0.036215 0.017982 -0.006166 0.040902 -0.006912 0.016732 0.048809 -0.006440 -0.188896 -0.086043 0.031130 0.054913 11.517164 19.141395 -3.924573 -2.706724 7.335669 -0.022756 8.074428 0.030203 137 O 7.430988 0.924828 8.183969 -0.568730 33.119894 0.47441541E+03 0.11042521E+05 8.084142 6.660555 0.844318 2.300293 0.999408 27.791220 71.647481 0.750418 0.350666 -1.146846 -0.015871 0.006050 0.018516 0.025127 -0.006753 0.087997 -0.004710 -0.175755 0.126112 -0.149435 0.064187 0.085249 9.096413 7.240240 1.674112 1.840016 8.829487 4.547214 11.219511 0.005585 138 O 8.764755 2.221891 9.440767 -0.566160 48.802257 0.58698850E+03 0.14470596E+05 10.778031 7.570773 0.195522 2.095992 0.997467 28.625957 77.002290 0.678527 0.366169 -1.129740 -0.038763 0.002546 0.002269 0.038913 0.035670 0.022352 -0.025268 0.018290 -0.130099 -0.065783 0.007223 0.058561 13.943387 25.034033 6.826192 -0.554295 9.364180 0.322157 7.431946 0.039760 139 O 5.635831 6.202299 17.690531 -0.527086 40.880211 0.55580365E+03 0.13507081E+05 9.517920 7.367032 0.094659 2.076994 0.997327 27.788418 74.054733 0.688289 0.366180 -1.130485 0.000956 -0.014657 -0.019546 0.024450 -0.054410 -0.015864 -0.041523 0.082008 0.006308 -0.090372 0.022926 0.067447 11.253249 9.959526 1.462021 -5.870234 7.047025 -0.863943 16.753195 0.049445 140 O -4.022349 7.444677 16.509285 -0.560153 41.246137 0.54171825E+03 0.13090061E+05 9.561603 7.233598 0.078518 2.060654 0.997667 28.223248 75.177755 0.699796 0.362215 -1.132744 -0.002573 -0.040328 -0.006191 0.040882 0.000627 0.033941 -0.038871 0.015197 -0.188891 -0.086037 0.031080 0.054957 11.517823 13.686660 7.074586 1.334213 12.791652 2.355938 8.075158 0.030208 141 O 2.624331 2.695817 17.477254 -0.568859 33.122136 0.47445176E+03 0.11043568E+05 8.084555 6.660763 0.844374 2.300265 0.999407 27.792433 71.651043 0.750415 0.350661 -1.146851 0.013022 0.010841 0.018583 0.025148 -0.072665 -0.048105 -0.073796 0.099353 0.126522 -0.149348 0.064028 0.085320 9.097019 6.982810 -1.525573 3.018454 9.087935 -3.867509 11.220311 0.005587 142 O 3.080736 0.892210 18.734053 -0.566244 48.812927 0.58714899E+03 0.14475625E+05 10.779865 7.572021 0.194716 2.095697 0.997463 28.628865 77.014413 0.678439 0.366190 -1.129717 0.021531 0.032214 0.002264 0.038813 -0.009919 -0.033132 -0.006698 -0.070989 -0.129969 -0.065833 0.007264 0.058569 13.945893 7.371152 3.372383 0.556372 27.033263 0.319517 7.433263 0.039744 143 O 8.092333 1.611734 26.983817 -0.527013 40.877871 0.55576241E+03 0.13505780E+05 9.517514 7.366678 0.095832 2.077378 0.997325 27.787326 74.050152 0.688320 0.366172 -1.130495 -0.013239 0.006382 -0.019798 0.024657 0.062709 -0.028042 0.034635 0.053118 0.006514 -0.090458 0.023087 0.067371 11.252867 6.508677 0.529958 2.186478 10.497434 5.515705 16.752489 0.049419 144 O 2.919554 9.354774 25.802571 -0.560178 41.244859 0.54166434E+03 0.13088408E+05 9.561333 7.233152 0.078475 2.060649 0.997658 28.222089 75.173178 0.699831 0.362207 -1.132753 -0.033618 0.022366 -0.006160 0.040846 0.006283 -0.050504 -0.009948 -0.008729 -0.188784 -0.085917 0.031050 0.054867 11.517773 6.888574 -3.150284 1.373224 19.590110 -2.333442 8.074635 0.030183 145 O 1.022481 3.620646 1.109039 -0.568889 33.123992 0.47448991E+03 0.11044695E+05 8.084841 6.661080 0.844278 2.300242 0.999409 27.793127 71.653967 0.750388 0.350666 -1.146845 0.002839 0.016704 -0.018460 0.025057 -0.079417 0.039779 0.078607 0.076147 0.126168 -0.149360 0.064037 0.085323 9.097240 9.883057 0.148919 4.858529 6.188237 -0.680231 11.220426 0.005569 146 O -0.767692 3.114101 27.731540 -0.566230 48.809694 0.58710174E+03 0.14474151E+05 10.779364 7.571688 0.194464 2.095637 0.997462 28.627813 77.010441 0.678458 0.366187 -1.129721 0.017135 0.034803 -0.002253 0.038857 0.025756 -0.010710 0.032058 0.052598 -0.129995 -0.065819 0.007287 0.058532 13.945267 19.196165 10.199726 0.001517 15.206707 -0.641501 7.432930 0.039721 147 O -2.650364 7.814033 19.481776 -0.527239 40.888210 0.55592348E+03 0.13510759E+05 9.519288 7.367911 0.094738 2.077003 0.997328 27.790805 74.063884 0.688234 0.366189 -1.130475 0.012268 -0.008172 0.019536 0.024473 0.008273 -0.043855 0.007096 -0.135206 0.005967 -0.090303 0.022810 0.067493 11.255117 9.043011 1.992603 -3.684278 7.966339 -4.652616 16.756000 0.049447 148 O 6.641695 7.205795 20.663022 -0.560158 41.244474 0.54168663E+03 0.13089058E+05 9.561206 7.233254 0.079047 2.060801 0.997662 28.222722 75.174752 0.699834 0.362202 -1.132759 0.036212 -0.017990 0.006163 0.040901 0.006901 -0.016735 0.048824 -0.006453 -0.188932 -0.086061 0.031128 0.054932 11.517424 19.141842 3.924686 2.706816 7.335825 -0.022756 8.074604 0.030184 149 O 1.892088 8.668828 19.695331 -0.568726 33.120506 0.47442594E+03 0.11042831E+05 8.084253 6.660639 0.844270 2.300274 0.999408 27.791417 71.648281 0.750411 0.350667 -1.146845 -0.015876 -0.006049 -0.018518 0.025130 0.006747 -0.087996 -0.004711 -0.175772 0.126122 -0.149442 0.064194 0.085248 9.096545 7.240369 -1.674167 -1.840068 8.829617 4.547286 11.219648 0.005579 150 O 3.225855 7.371765 18.438533 -0.566157 48.803363 0.58700097E+03 0.14470994E+05 10.778225 7.570878 0.195553 2.096002 0.997466 28.626134 77.003238 0.678518 0.366172 -1.129737 -0.038755 -0.002540 -0.002267 0.038904 -0.035674 -0.022357 -0.025285 0.018313 -0.130058 -0.065793 0.007232 0.058561 13.943681 25.034623 -6.826366 0.554291 9.364355 0.322171 7.432066 0.039754 151 O 0.096931 3.391357 10.188769 -0.527101 40.879274 0.55579041E+03 0.13506656E+05 9.517714 7.366898 0.094776 2.077030 0.997328 27.788283 74.053701 0.688303 0.366176 -1.130490 0.000960 0.014652 0.019545 0.024446 0.054417 0.015862 -0.041523 0.081993 0.006323 -0.090373 0.022927 0.067446 11.252979 9.959287 -1.461974 5.870065 7.046867 -0.863929 16.752784 0.049436 152 O 1.516551 2.148979 11.370015 -0.560158 41.244801 0.54169986E+03 0.13089496E+05 9.561385 7.233465 0.078487 2.060652 0.997666 28.222867 75.176205 0.699804 0.362214 -1.132746 -0.002573 0.040327 0.006192 0.040880 -0.000632 -0.033932 -0.038860 0.015206 -0.188893 -0.086029 0.031082 0.054947 11.517522 13.686299 -7.074356 -1.334158 12.791301 2.355845 8.074965 0.030210 153 O -2.914569 6.897839 10.402046 -0.568864 33.121720 0.47444483E+03 0.11043362E+05 8.084467 6.660697 0.844374 2.300265 0.999406 27.792382 71.650668 0.750422 0.350659 -1.146853 0.013018 -0.010837 -0.018585 0.025146 0.072657 0.048108 -0.073798 0.099365 0.126513 -0.149346 0.064023 0.085323 9.096913 6.982741 1.525557 -3.018422 9.087801 -3.867448 11.220197 0.005588 154 O -2.458164 8.701446 9.145247 -0.566257 48.811933 0.58713882E+03 0.14475295E+05 10.779670 7.571920 0.194671 2.095681 0.997463 28.628790 77.013714 0.678449 0.366187 -1.129721 0.021533 -0.032220 -0.002268 0.038820 0.009922 0.033129 -0.006702 -0.070970 -0.130017 -0.065836 0.007268 0.058568 13.945588 7.371010 -3.372249 -0.556354 27.032610 0.319493 7.433144 0.039744 155 O 2.553433 7.981922 0.895483 -0.527010 40.878679 0.55577468E+03 0.13506162E+05 9.517675 7.366789 0.095801 2.077366 0.997325 27.787517 74.051054 0.688310 0.366175 -1.130492 -0.013241 -0.006383 0.019801 0.024660 -0.062708 0.028038 0.034633 0.053114 0.006508 -0.090453 0.023083 0.067370 11.253076 6.508783 -0.529963 -2.186532 10.497614 5.515808 16.752833 0.049423 156 O 8.458454 0.238882 2.076729 -0.560156 41.243778 0.54164682E+03 0.13087879E+05 9.561180 7.233043 0.078446 2.060651 0.997657 28.221581 75.171543 0.699835 0.362207 -1.132752 -0.033615 -0.022360 0.006163 0.040841 -0.006279 0.050505 -0.009944 -0.008740 -0.188779 -0.085917 0.031057 0.054860 11.517576 6.888475 3.150242 -1.373185 19.589771 -2.333366 8.074482 0.030196 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 18.002743 The total net atomic charge of the unit cell is 0.000001 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= 207421 The rms potential error without charges in kcal/mol is= 2.88328 The rms potential error with partial charges in kcal/mol is= 0.93993 The RRMSE value at monopole order= 0.32599 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.93476 The RRMSE value at monopole order with cloud penetration is= 0.32420 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.71584 The RRMSE value at dipole order= 0.24827 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.70850 The RRMSE value at dipole order with cloud penetration= 0.24573 ****************************************************** 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.