150 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 10.709800 0.000000 0.000000 }, { 5.164443 9.988809 0.000000 }, { 0.848309 2.119906 25.965799 }] Er 8.357992 8.072136 23.362208 2.044790 Er 8.684757 10.021889 19.259093 2.189137 Er 4.739214 1.535787 14.547339 2.104671 Er 8.364560 4.036579 2.603591 2.044789 Er 8.037795 2.086826 6.706706 2.189137 Er 11.983338 10.572928 11.418460 2.104671 H 8.174707 4.798018 11.040658 0.121758 H 7.434660 5.292655 14.945914 0.114525 H 5.918640 2.844735 20.198795 0.118530 H 7.086590 4.547417 21.258200 0.136763 H 5.996527 4.945665 16.776503 0.116718 H 7.173891 6.641505 17.825521 0.119879 H 0.907830 1.240167 14.260417 0.104846 H 9.369915 1.319176 13.686573 0.109686 H 5.214570 8.880192 17.399682 0.127979 H 13.667411 9.031637 16.893349 0.126900 H 12.918952 8.571090 23.462696 0.127257 H 4.496255 8.786418 23.286129 0.117383 H 12.518487 9.831250 19.676882 0.105323 H 14.807949 9.913755 19.463963 0.103544 H 10.422811 7.855055 0.903610 0.119179 H 4.976592 2.625050 24.078085 0.112239 H 4.007525 6.612171 0.802343 0.123646 H 4.121279 5.701309 24.270232 0.119253 H 8.547845 7.310697 14.925141 0.121758 H 9.287892 6.816060 11.019885 0.114525 H 10.803912 9.263980 5.767004 0.118530 H 9.635962 7.561298 4.707599 0.136764 H 10.726025 7.163050 9.189296 0.116718 H 9.548661 5.467210 8.140278 0.119879 H 15.814722 10.868548 11.705382 0.104847 H 7.352637 10.789539 12.279226 0.109687 H 11.507982 3.228523 8.566117 0.127979 H 3.055141 3.077078 9.072450 0.126900 H 3.803600 3.537625 2.503103 0.127257 H 12.226297 3.322297 2.679670 0.117383 H 4.204065 2.277465 6.288917 0.105323 H 1.914603 2.194960 6.501836 0.103544 H 6.299741 4.253660 25.062189 0.119180 H 11.745960 9.483665 1.887714 0.112239 H 12.715027 5.496544 25.163456 0.123647 H 12.601273 6.407406 1.695567 0.119253 C 6.924226 3.532199 13.007567 0.675927 C 7.677362 4.843921 13.009904 -0.029695 C 8.246413 5.301166 11.820151 -0.108467 C 7.807505 5.601431 14.152139 -0.105996 C 5.136926 2.613796 17.663754 0.701820 C 5.860298 3.719389 18.371322 -0.048298 C 6.175443 3.601922 19.722063 -0.095231 C 6.876489 4.623625 20.356407 -0.079658 C 6.225956 4.861212 17.675179 -0.107198 C 6.929452 5.881301 18.301993 -0.110121 C 7.266440 5.760413 19.647541 -0.015257 C 8.057214 6.844611 20.325508 0.693460 C 7.313627 10.087899 16.287047 0.691489 C 5.874106 10.057274 15.875230 -0.035141 C 5.448122 10.777119 14.782070 -0.091646 C 14.809029 10.840247 14.441918 -0.123601 C 4.933653 9.381866 16.668485 -0.088665 C 14.294692 9.464455 16.358713 -0.092584 C 13.878736 10.193059 15.250493 -0.010380 C 12.441736 10.384359 14.926440 0.637470 C 10.975395 9.013134 21.683000 0.701576 C 12.479972 9.160244 21.588485 -0.019896 C 13.295238 8.851135 22.659574 -0.081881 C 14.670856 8.955573 22.544026 -0.071817 C 13.058556 9.586121 20.393798 -0.124429 C 14.430482 9.645994 20.270720 -0.119603 C 15.260318 9.307109 21.344146 -0.027049 C 6.049539 9.380755 21.218472 0.682907 C 9.686370 10.096029 24.755273 0.597692 C 10.558407 11.141644 25.376635 -0.007472 C 10.456728 8.711468 0.541127 -0.109661 C 5.467658 2.420632 24.840961 -0.115670 C 6.082687 7.375765 24.824862 0.582953 C 4.722079 7.222974 25.461543 -0.004262 C 3.436729 5.951764 0.482445 -0.105230 C 3.849677 6.265811 24.957028 -0.118904 C 9.798326 8.576516 12.958232 0.675927 C 9.045190 7.264794 12.955895 -0.029696 C 8.476139 6.807549 14.145648 -0.108463 C 8.915047 6.507284 11.813660 -0.105992 C 11.585626 9.494919 8.302045 0.701820 C 10.862254 8.389326 7.594477 -0.048300 C 10.547109 8.506793 6.243736 -0.095231 C 9.846063 7.485090 5.609392 -0.079658 C 10.496596 7.247503 8.290620 -0.107197 C 9.793100 6.227414 7.663806 -0.110121 C 9.456112 6.348302 6.318258 -0.015257 C 8.665338 5.264104 5.640291 0.693461 C 9.408925 2.020816 9.678752 0.691489 C 10.848446 2.051441 10.090569 -0.035140 C 0.564630 1.331596 11.183729 -0.091646 C 1.913523 1.268468 11.523881 -0.123602 C 11.788899 2.726849 9.297314 -0.088665 C 2.427860 2.644260 9.607086 -0.092583 C 2.843816 1.915656 10.715306 -0.010380 C 4.280816 1.724356 11.039359 0.637471 C 5.747157 3.095581 4.282799 0.701576 C 4.242580 2.948471 4.377314 -0.019897 C 3.427314 3.257580 3.306225 -0.081881 C 2.051696 3.153142 3.421773 -0.071817 C 3.663996 2.522594 5.572001 -0.124428 C 2.292070 2.462721 5.695079 -0.119603 C 1.462234 2.801606 4.621653 -0.027049 C 10.673013 2.727960 4.747327 0.682907 C 7.036182 2.012686 1.210526 0.597692 C 6.164145 0.967071 0.589164 -0.007472 C 6.265824 3.397247 25.424672 -0.109660 C 11.254894 9.688083 1.124838 -0.115669 C 10.639865 4.732950 1.140937 0.582953 C 12.000473 4.885741 0.504256 -0.004263 C 13.285823 6.156951 25.483354 -0.105228 C 12.872875 5.842904 1.008771 -0.118902 O 6.151547 3.317640 13.971677 -0.691197 O 7.135230 2.779035 12.062931 -0.662788 O 4.869625 2.779487 16.448555 -0.679109 O 4.867053 1.570840 18.325363 -0.769032 O 8.492507 7.761297 19.606256 -0.721454 O 8.234589 6.738250 21.552911 -0.655292 O 8.068612 10.797360 15.585452 -0.724076 O 7.660067 9.453796 17.286471 -0.684294 O 12.108631 10.634079 13.745775 -0.779224 O 11.591610 10.395070 15.852899 -0.591162 O 10.271081 9.644603 20.883773 -0.780068 O 10.536317 8.285520 22.594140 -0.636339 O 6.527525 9.647228 20.099865 -0.733281 O 6.733319 9.146689 22.244640 -0.670598 O 8.953299 10.380222 23.776622 -0.660795 O 9.700183 8.921410 25.232006 -0.642805 O 6.821785 8.344539 25.236679 -0.660144 O 6.440955 6.635245 23.913982 -0.639839 O 10.571005 8.791075 11.994122 -0.691197 O 9.587322 9.329680 13.902868 -0.662788 O 11.852927 9.329228 9.517244 -0.679109 O 11.855499 10.537875 7.640436 -0.769032 O 8.230045 4.347418 6.359543 -0.721454 O 8.487963 5.370465 4.412888 -0.655291 O 8.653940 1.311355 10.380347 -0.724076 O 9.062485 2.654919 8.679328 -0.684294 O 4.613921 1.474636 12.220024 -0.779224 O 5.130942 1.713645 10.112900 -0.591162 O 6.451471 2.464112 5.082026 -0.780068 O 6.186235 3.823195 3.371659 -0.636338 O 10.195027 2.461487 5.865934 -0.733281 O 9.989233 2.962026 3.721159 -0.670599 O 7.769253 1.728493 2.189177 -0.660795 O 7.022369 3.187305 0.733793 -0.642804 O 9.900767 3.764176 0.729120 -0.660144 O 10.281597 5.473470 2.051817 -0.639839 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 Er 8.357992 8.072136 23.362208 2.044790 104.465618 0.21176484E+04 0.65664881E+05 14.861728 12.447489 2.323930 2.509933 0.999896 68.103281 152.439560 0.719923 0.274373 -1.330446 0.011805 -0.043288 0.013492 0.046854 -0.161023 0.056696 -0.100604 -0.142581 -0.270808 -0.136747 -0.122501 0.259247 18.018087 23.284750 4.970267 0.158862 12.769649 1.654546 17.999862 -0.000033 2 Er 8.684757 10.021889 19.259093 2.189137 76.541080 0.13401189E+04 0.36923560E+05 11.704106 9.564070 3.202146 2.825198 0.996695 62.779308 130.835289 0.868505 0.255961 -1.358878 0.024208 -0.011294 0.000961 0.026730 -0.117811 -0.017162 0.168153 -0.064122 -0.249033 -0.203318 -0.031164 0.234482 13.919511 14.813229 3.928749 0.398668 12.956950 -3.481869 13.988355 0.000006 3 Er 4.739214 1.535787 14.547339 2.104671 103.378042 0.19438484E+04 0.58904050E+05 14.581205 11.802457 2.240184 2.499683 0.999877 66.514730 146.408723 0.752159 0.268728 -1.339531 -0.031777 0.016782 0.004493 0.036216 -0.063060 0.043389 -0.010961 0.001597 -0.243900 -0.095775 -0.015811 0.111587 17.696820 18.817929 4.189091 -1.182221 15.083699 2.094156 19.188831 0.000047 4 Er 8.364560 4.036579 2.603591 2.044789 104.465831 0.21176534E+04 0.65665080E+05 14.861752 12.447507 2.323930 2.509933 0.999896 68.103301 152.439675 0.719922 0.274373 -1.330446 -0.011802 0.043288 -0.013491 0.046852 -0.161023 0.056695 -0.100604 -0.142580 -0.270813 -0.136747 -0.122501 0.259247 18.018119 23.284795 4.970280 0.158869 12.769676 1.654549 17.999886 -0.000037 5 Er 8.037795 2.086826 6.706706 2.189137 76.540941 0.13401161E+04 0.36923465E+05 11.704090 9.564059 3.202155 2.825201 0.996695 62.779278 130.835183 0.868506 0.255961 -1.358878 -0.024208 0.011289 -0.000960 0.026728 -0.117812 -0.017162 0.168154 -0.064122 -0.249033 -0.203319 -0.031164 0.234483 13.919492 14.813211 3.928744 0.398664 12.956932 -3.481862 13.988333 0.000005 6 Er 11.983338 10.572928 11.418460 2.104671 103.378087 0.19438490E+04 0.58904070E+05 14.581210 11.802458 2.240183 2.499683 0.999877 66.514730 146.408726 0.752159 0.268728 -1.339531 0.031777 -0.016782 -0.004493 0.036216 -0.063059 0.043390 -0.010961 0.001598 -0.243898 -0.095775 -0.015811 0.111586 17.696828 18.817933 4.189099 -1.182220 15.083708 2.094157 19.188845 0.000047 7 H 8.174707 4.798018 11.040658 0.121758 1.050279 0.74964743E+01 0.72303901E+02 1.705062 1.601148 -0.825711 2.496191 0.999365 3.333867 9.207606 0.495181 1.282440 -0.709575 -0.002015 -0.022426 -0.035393 0.041948 0.006768 -0.003949 0.006889 -0.007056 0.035998 -0.015448 0.000631 0.014817 1.747371 1.371725 0.102474 -0.022646 1.848758 0.429716 2.021629 0.000021 8 H 7.434660 5.292655 14.945914 0.114525 1.019171 0.71312254E+01 0.68108220E+02 1.674729 1.560649 -0.991805 2.408577 0.997733 3.470280 9.620498 0.500718 1.280788 -0.707921 -0.015107 -0.011321 0.032355 0.037460 0.005435 -0.006371 0.002836 -0.011471 0.026711 -0.014435 0.003441 0.010994 1.723219 1.459648 0.204819 -0.384803 1.576936 -0.251131 2.133072 0.000017 9 H 5.918640 2.844735 20.198795 0.118530 1.115081 0.80013902E+01 0.78494343E+02 1.771306 1.650410 -1.012189 2.404160 0.997697 3.470928 9.689005 0.489084 1.276584 -0.709912 -0.004996 -0.031761 0.025247 0.040880 0.003357 0.001673 -0.008101 -0.016904 0.041156 -0.016326 -0.001448 0.017774 1.826007 1.448873 0.262370 -0.077756 2.269099 -0.379163 1.760048 -0.000002 10 H 7.086590 4.547417 21.258200 0.136763 1.016388 0.71599187E+01 0.67724390E+02 1.621744 1.529727 -0.819039 2.511416 0.999719 3.124303 8.324326 0.528346 1.225606 -0.723437 0.007241 -0.004437 0.043028 0.043858 0.004383 0.003589 -0.007200 -0.006969 0.037755 -0.013560 -0.001993 0.015553 1.658591 1.317494 0.046744 0.176080 1.456547 -0.006836 2.201732 -0.000011 11 H 5.996527 4.945665 16.776503 0.116718 1.147619 0.83119531E+01 0.82065628E+02 1.783943 1.665318 -1.047520 2.384977 0.997058 3.474170 9.630980 0.495821 1.251188 -0.715707 -0.010325 0.004212 -0.036979 0.038624 0.004035 0.005818 -0.007451 -0.010409 0.026858 -0.014004 0.000238 0.013767 1.831296 1.440871 0.073857 0.146948 1.586181 -0.028390 2.466837 0.000020 12 H 7.173891 6.641505 17.825521 0.119879 0.982493 0.68589254E+01 0.65108773E+02 1.659686 1.551085 -0.946116 2.433396 0.998480 3.449792 9.648170 0.490542 1.315365 -0.700676 0.009953 0.032463 -0.021263 0.040063 0.005398 0.000787 -0.007943 -0.011279 0.028699 -0.013278 -0.001174 0.014453 1.713449 1.360972 0.210142 -0.073432 2.097662 -0.338544 1.681713 0.000014 13 H 0.907830 1.240167 14.260417 0.104846 1.242133 0.92404172E+01 0.93835325E+02 1.882618 1.756397 -1.253477 2.276612 0.994576 3.700031 10.458830 0.481777 1.251945 -0.714414 0.020758 0.018408 -0.020696 0.034613 -0.000096 -0.001536 -0.008198 -0.005550 0.006326 -0.006743 -0.003448 0.010191 1.932991 2.155881 0.261670 -0.392580 1.611365 -0.329728 2.031727 0.000026 14 H 9.369915 1.319176 13.686573 0.109686 1.088052 0.78701803E+01 0.77657222E+02 1.798183 1.677189 -1.224371 2.296468 0.994629 3.743474 10.826296 0.463125 1.340326 -0.694376 -0.009370 0.026362 -0.028076 0.039636 -0.001217 -0.002886 -0.014665 0.005511 -0.001982 -0.016652 0.003341 0.013310 1.860343 1.776552 -0.201660 0.249572 1.641070 -0.459014 2.163405 0.000017 15 H 5.214570 8.880192 17.399682 0.127979 1.034001 0.72553418E+01 0.69896039E+02 1.724968 1.601317 -1.033418 2.402464 0.997332 3.468566 9.795416 0.479715 1.325342 -0.698853 0.011575 -0.022927 0.033767 0.042425 -0.000346 0.000227 -0.013958 0.004311 0.008683 -0.014686 0.000698 0.013989 1.794977 1.623126 -0.208264 0.234520 1.657962 -0.442668 2.103843 0.000010 16 H 13.667411 9.031637 16.893349 0.126900 1.123008 0.81974405E+01 0.79910543E+02 1.710987 1.620689 -0.837353 2.495358 0.999393 3.210124 8.578741 0.522911 1.201579 -0.729716 -0.026417 -0.017854 0.025921 0.041092 0.006137 -0.001588 -0.011916 0.008879 0.002048 -0.015074 0.001897 0.013177 1.733075 1.875395 0.214159 -0.304419 1.523607 -0.269389 1.800223 0.000025 17 H 12.918952 8.571090 23.462696 0.127257 0.964248 0.69093947E+01 0.66204634E+02 1.685100 1.592694 -1.114085 2.364751 0.996136 3.574870 10.294915 0.464303 1.376753 -0.687537 -0.016829 -0.009863 0.035089 0.040147 0.002077 -0.003479 -0.003978 0.015947 0.029325 -0.013672 0.001612 0.012060 1.729094 1.656880 0.051102 -0.287174 1.398920 -0.293736 2.131482 -0.000007 18 H 4.496255 8.786418 23.286129 0.117383 1.093827 0.78783840E+01 0.77616576E+02 1.790170 1.666264 -1.312973 2.259557 0.994016 3.711172 10.660709 0.470443 1.321544 -0.698104 0.022933 -0.001608 0.030505 0.038197 0.000974 0.005423 0.002853 0.010479 0.013299 -0.008113 -0.001541 0.009654 1.855871 1.925931 -0.170963 0.446720 1.446037 -0.318727 2.195645 -0.000008 19 H 12.518487 9.831250 19.676882 0.105323 1.138304 0.82882557E+01 0.82271868E+02 1.809416 1.689213 -1.070510 2.364883 0.996824 3.637926 10.314822 0.477948 1.291032 -0.705816 -0.019575 0.014673 -0.028812 0.037797 0.000163 0.000869 -0.011202 0.009923 0.031674 -0.015143 -0.000335 0.015477 1.862797 1.968600 -0.198068 0.401900 1.502064 -0.268706 2.117727 0.000012 20 H 14.807949 9.913755 19.463963 0.103544 1.197431 0.87031188E+01 0.86977747E+02 1.832581 1.700362 -1.084546 2.354514 0.996305 3.618011 10.112259 0.491964 1.245774 -0.716018 0.014297 0.011916 -0.030284 0.035546 -0.001424 0.000502 -0.007290 0.013746 0.020458 -0.013051 0.003394 0.009657 1.897539 1.790895 0.064870 -0.407521 1.441765 -0.252335 2.459958 0.000011 21 H 10.422811 7.855055 0.903610 0.119179 1.045570 0.72938982E+01 0.70476176E+02 1.735065 1.601118 -1.262797 2.283223 0.994366 3.652019 10.384300 0.480956 1.318009 -0.698676 -0.001828 -0.037343 0.014846 0.040228 0.002790 0.008092 -0.005405 -0.011032 0.003251 -0.012936 0.003589 0.009347 1.815088 1.414741 0.006270 0.064803 2.469113 -0.332954 1.561409 -0.000007 22 H 4.976592 2.625050 24.078085 0.112239 1.120071 0.82508624E+01 0.80590140E+02 1.697235 1.615832 -0.977966 2.410437 0.998421 3.338491 8.940775 0.528444 1.186655 -0.731744 -0.020749 0.009372 -0.029108 0.036954 0.001096 0.009210 -0.009723 -0.012081 0.007313 -0.014900 0.000033 0.014866 1.718584 1.579888 -0.047145 0.379914 1.601829 -0.105995 1.974035 -0.000013 23 H 4.007525 6.612171 0.802343 0.123646 1.095462 0.80467963E+01 0.77698109E+02 1.644764 1.576274 -0.936144 2.442056 0.998774 3.182156 8.329410 0.547831 1.157902 -0.740114 0.023634 0.028364 0.012446 0.038961 0.006299 -0.001275 0.013263 -0.005535 -0.007893 -0.014817 -0.000678 0.015496 1.652778 1.757126 0.319616 0.091128 1.726662 0.177135 1.474546 -0.000034 24 H 4.121279 5.701309 24.270232 0.119253 1.124963 0.82238292E+01 0.80499412E+02 1.728770 1.634265 -0.866155 2.470619 0.999157 3.315171 8.974710 0.513790 1.217874 -0.724849 0.010405 -0.024777 -0.026999 0.038094 0.003728 -0.002269 0.015512 -0.001907 -0.006194 -0.016719 0.001002 0.015717 1.772164 1.630024 -0.239956 -0.278716 1.811658 0.346387 1.874811 -0.000013 25 H 8.547845 7.310697 14.925141 0.121758 1.050281 0.74964953E+01 0.72304161E+02 1.705065 1.601151 -0.825715 2.496189 0.999365 3.333870 9.207621 0.495181 1.282441 -0.709575 0.002015 0.022426 0.035393 0.041948 0.006768 -0.003949 0.006889 -0.007057 0.035999 -0.015448 0.000631 0.014817 1.747374 1.371727 0.102475 -0.022646 1.848762 0.429718 2.021634 0.000022 26 H 9.287892 6.816060 11.019885 0.114525 1.019175 0.71312629E+01 0.68108687E+02 1.674735 1.560654 -0.991809 2.408575 0.997733 3.470290 9.620542 0.500717 1.280790 -0.707920 0.015107 0.011321 -0.032355 0.037460 0.005435 -0.006372 0.002836 -0.011471 0.026711 -0.014435 0.003441 0.010994 1.723226 1.459653 0.204820 -0.384806 1.576942 -0.251133 2.133082 0.000016 27 H 10.803912 9.263980 5.767004 0.118530 1.115080 0.80013825E+01 0.78494271E+02 1.771307 1.650411 -1.012185 2.404162 0.997697 3.470928 9.689014 0.489083 1.276587 -0.709911 0.004996 0.031761 -0.025247 0.040879 0.003356 0.001673 -0.008101 -0.016904 0.041156 -0.016326 -0.001448 0.017774 1.826008 1.448874 0.262370 -0.077756 2.269101 -0.379163 1.760050 -0.000002 28 H 9.635962 7.561298 4.707599 0.136764 1.016386 0.71599046E+01 0.67724240E+02 1.621744 1.529727 -0.819036 2.511417 0.999719 3.124301 8.324326 0.528345 1.225608 -0.723436 -0.007241 0.004437 -0.043028 0.043858 0.004383 0.003589 -0.007201 -0.006968 0.037754 -0.013560 -0.001993 0.015553 1.658591 1.317494 0.046744 0.176080 1.456547 -0.006836 2.201732 -0.000012 29 H 10.726025 7.163050 9.189296 0.116718 1.147620 0.83119635E+01 0.82065766E+02 1.783945 1.665320 -1.047520 2.384977 0.997058 3.474173 9.630994 0.495821 1.251189 -0.715707 0.010325 -0.004212 0.036979 0.038624 0.004034 0.005818 -0.007451 -0.010409 0.026858 -0.014004 0.000238 0.013767 1.831298 1.440872 0.073857 0.146948 1.586183 -0.028390 2.466841 0.000020 30 H 9.548661 5.467210 8.140278 0.119879 0.982494 0.68589290E+01 0.65108813E+02 1.659686 1.551085 -0.946117 2.433396 0.998480 3.449793 9.648172 0.490542 1.315365 -0.700676 -0.009953 -0.032463 0.021263 0.040063 0.005398 0.000787 -0.007943 -0.011279 0.028699 -0.013278 -0.001174 0.014453 1.713449 1.360972 0.210142 -0.073432 2.097662 -0.338544 1.681713 0.000014 31 H 15.814722 10.868548 11.705382 0.104847 1.242129 0.92403826E+01 0.93834912E+02 1.882617 1.756396 -1.253473 2.276615 0.994576 3.700025 10.458819 0.481776 1.251947 -0.714414 -0.020758 -0.018408 0.020696 0.034614 -0.000096 -0.001536 -0.008198 -0.005551 0.006326 -0.006743 -0.003448 0.010191 1.932989 2.155879 0.261670 -0.392580 1.611364 -0.329727 2.031725 0.000026 32 H 7.352637 10.789539 12.279226 0.109687 1.088051 0.78701706E+01 0.77657100E+02 1.798181 1.677187 -1.224371 2.296468 0.994629 3.743472 10.826287 0.463126 1.340325 -0.694376 0.009370 -0.026362 0.028076 0.039636 -0.001217 -0.002886 -0.014666 0.005511 -0.001982 -0.016652 0.003341 0.013311 1.860341 1.776551 -0.201660 0.249572 1.641069 -0.459013 2.163403 0.000018 33 H 11.507982 3.228523 8.566117 0.127979 1.034001 0.72553459E+01 0.69896072E+02 1.724967 1.601316 -1.033420 2.402463 0.997332 3.468566 9.795408 0.479716 1.325340 -0.698854 -0.011575 0.022927 -0.033767 0.042425 -0.000346 0.000227 -0.013958 0.004311 0.008684 -0.014686 0.000698 0.013989 1.794976 1.623124 -0.208264 0.234519 1.657961 -0.442667 2.103842 0.000010 34 H 3.055141 3.077078 9.072450 0.126900 1.122996 0.81973270E+01 0.79909114E+02 1.710971 1.620675 -0.837344 2.495362 0.999393 3.210105 8.578657 0.522915 1.201575 -0.729717 0.026417 0.017854 -0.025921 0.041092 0.006138 -0.001588 -0.011915 0.008879 0.002048 -0.015074 0.001896 0.013177 1.733059 1.875377 0.214156 -0.304415 1.523594 -0.269385 1.800206 0.000025 35 H 3.803600 3.537625 2.503103 0.127257 0.964246 0.69093751E+01 0.66204401E+02 1.685098 1.592692 -1.114082 2.364753 0.996136 3.574865 10.294898 0.464303 1.376754 -0.687537 0.016829 0.009863 -0.035089 0.040147 0.002077 -0.003479 -0.003978 0.015946 0.029325 -0.013672 0.001612 0.012060 1.729092 1.656878 0.051102 -0.287174 1.398919 -0.293735 2.131479 -0.000007 36 H 12.226297 3.322297 2.679670 0.117383 1.093829 0.78783965E+01 0.77616731E+02 1.790172 1.666265 -1.312972 2.259557 0.994016 3.711174 10.660717 0.470443 1.321544 -0.698104 -0.022933 0.001608 -0.030505 0.038197 0.000974 0.005423 0.002853 0.010479 0.013299 -0.008113 -0.001541 0.009654 1.855873 1.925933 -0.170963 0.446721 1.446038 -0.318727 2.195647 -0.000009 37 H 4.204065 2.277465 6.288917 0.105323 1.138303 0.82882532E+01 0.82271836E+02 1.809415 1.689213 -1.070507 2.364884 0.996824 3.637925 10.314818 0.477948 1.291032 -0.705816 0.019575 -0.014673 0.028812 0.037797 0.000163 0.000869 -0.011202 0.009922 0.031673 -0.015142 -0.000335 0.015477 1.862797 1.968600 -0.198068 0.401899 1.502064 -0.268706 2.117726 0.000012 38 H 1.914603 2.194960 6.501836 0.103544 1.197437 0.87031818E+01 0.86978583E+02 1.832592 1.700372 -1.084552 2.354511 0.996305 3.618025 10.112329 0.491961 1.245779 -0.716017 -0.014296 -0.011915 0.030284 0.035546 -0.001425 0.000502 -0.007290 0.013747 0.020459 -0.013051 0.003394 0.009657 1.897551 1.790906 0.064871 -0.407524 1.441773 -0.252337 2.459974 0.000010 39 H 6.299741 4.253660 25.062189 0.119180 1.045567 0.72938767E+01 0.70475916E+02 1.735062 1.601116 -1.262793 2.283225 0.994366 3.652013 10.384279 0.480956 1.318009 -0.698676 0.001828 0.037343 -0.014847 0.040228 0.002790 0.008092 -0.005405 -0.011032 0.003251 -0.012936 0.003589 0.009347 1.815085 1.414738 0.006270 0.064803 2.469109 -0.332954 1.561407 -0.000007 40 H 11.745960 9.483665 1.887714 0.112239 1.120068 0.82508407E+01 0.80589908E+02 1.697236 1.615833 -0.977960 2.410441 0.998422 3.338488 8.940778 0.528442 1.186659 -0.731743 0.020749 -0.009372 0.029108 0.036954 0.001096 0.009210 -0.009723 -0.012081 0.007313 -0.014900 0.000033 0.014866 1.718585 1.579889 -0.047145 0.379915 1.601829 -0.105995 1.974036 -0.000013 41 H 12.715027 5.496544 25.163456 0.123647 1.095447 0.80466509E+01 0.77696281E+02 1.644742 1.576255 -0.936137 2.442060 0.998774 3.182132 8.329299 0.547838 1.157894 -0.740116 -0.023634 -0.028364 -0.012446 0.038962 0.006299 -0.001274 0.013264 -0.005535 -0.007892 -0.014817 -0.000679 0.015496 1.652756 1.757101 0.319609 0.091126 1.726639 0.177131 1.474528 -0.000034 42 H 12.601273 6.407406 1.695567 0.119253 1.124966 0.82238639E+01 0.80499871E+02 1.728777 1.634271 -0.866156 2.470618 0.999157 3.315178 8.974748 0.513787 1.217877 -0.724848 -0.010405 0.024777 0.026999 0.038094 0.003728 -0.002269 0.015512 -0.001908 -0.006194 -0.016719 0.001002 0.015717 1.772171 1.630030 -0.239958 -0.278718 1.811664 0.346389 1.874819 -0.000014 43 C 6.924226 3.532199 13.007567 0.675927 21.981904 0.22490545E+03 0.45566919E+04 7.356917 5.401730 -0.189818 2.012456 0.999066 21.525038 60.531919 0.621383 0.486516 -1.007336 -0.039085 -0.061005 -0.000151 0.072452 -0.068948 0.067485 -0.039244 0.081240 0.077934 -0.093018 -0.034208 0.127225 8.828912 6.935035 3.286359 -1.755389 11.826487 1.034515 7.725216 0.000046 44 C 7.677362 4.843921 13.009904 -0.029695 37.323304 0.43045088E+03 0.99959964E+04 9.619041 6.833795 0.078015 2.031608 0.999260 26.905223 74.443580 0.648294 0.406847 -1.080983 0.023195 0.044684 -0.001487 0.050368 -0.004925 -0.011994 0.001718 0.008225 0.008998 -0.010509 -0.005324 0.015833 11.977337 8.063060 5.993754 -1.223534 17.693474 0.939508 10.175479 0.000034 45 C 8.246413 5.301166 11.820151 -0.108467 33.161603 0.41847400E+03 0.97551738E+04 8.987965 6.839320 0.138026 2.017935 0.999709 29.046071 83.435976 0.626832 0.419168 -1.061333 0.004885 0.013429 0.012224 0.018805 -0.001638 0.001582 0.023294 -0.007218 0.059441 -0.020634 -0.012833 0.033468 10.392643 7.152838 4.475479 -1.684821 14.355748 -0.078892 9.669342 0.000043 46 C 7.807505 5.601431 14.152139 -0.105996 34.162845 0.42230313E+03 0.98823335E+04 9.223165 6.921426 0.040700 1.987424 0.999686 29.204383 84.482860 0.615280 0.425401 -1.055771 0.009639 0.011613 -0.022173 0.026822 0.000955 -0.017310 -0.007792 0.013188 0.058893 -0.018823 -0.011278 0.030101 10.727733 6.928000 4.415711 -1.006281 15.084000 1.318553 10.171199 0.000042 47 C 5.136926 2.613796 17.663754 0.701820 23.741355 0.23562006E+03 0.48412147E+04 7.803274 5.580072 -0.440590 1.926651 0.998491 21.881218 62.452982 0.601541 0.495563 -1.000310 -0.023988 -0.074310 -0.039379 0.087454 -0.087711 -0.025895 -0.014020 0.098637 -0.143467 -0.091570 -0.034334 0.125904 9.429194 6.090168 3.365582 1.528957 11.258417 1.112223 10.938996 0.000053 48 C 5.860298 3.719389 18.371322 -0.048298 37.907065 0.43829614E+03 0.10235163E+05 9.721275 6.904319 0.102265 2.037255 0.999312 27.259849 75.899817 0.643093 0.407855 -1.079162 0.036399 0.040077 0.020704 0.057963 -0.009240 0.002589 -0.005768 -0.018474 0.005134 -0.013923 -0.001253 0.015176 12.000827 7.445607 5.053512 2.700196 15.789776 2.505954 12.767099 0.000013 49 C 6.175443 3.601922 19.722063 -0.095231 33.176059 0.42009501E+03 0.98083108E+04 9.017695 6.881049 0.072268 1.999794 0.999678 28.986059 83.492179 0.620678 0.422662 -1.058498 0.014642 0.018587 -0.005739 0.024347 -0.011071 -0.010987 -0.018452 -0.035792 0.040626 -0.033545 0.002716 0.030829 10.327619 6.498457 3.499882 2.276210 12.639458 1.661818 11.844941 -0.000023 50 C 6.876489 4.623625 20.356407 -0.079658 31.636520 0.39812173E+03 0.91461748E+04 8.695953 6.669416 0.128888 2.029179 0.999684 28.058101 79.453991 0.636343 0.418978 -1.063729 -0.013001 0.000644 -0.014880 0.019770 -0.012375 -0.002921 -0.005239 0.009369 0.063975 -0.024670 0.002553 0.022117 9.950851 6.305304 3.751079 1.616738 13.348202 1.255438 10.199046 -0.000026 51 C 6.225956 4.861212 17.675179 -0.107198 33.903968 0.42275363E+03 0.98901471E+04 9.140092 6.891840 0.045244 1.986438 0.999690 29.263395 84.492068 0.621407 0.421322 -1.058891 0.007906 -0.003879 0.027236 0.028624 -0.010975 0.006776 -0.003000 0.007705 0.071799 -0.023646 -0.002335 0.025981 10.566996 6.570342 4.033901 1.553640 14.212202 1.167964 10.918442 0.000016 52 C 6.929452 5.881301 18.301993 -0.110121 33.885270 0.42946705E+03 0.10076644E+05 9.141074 6.953773 0.128778 2.016308 0.999732 29.121837 83.928256 0.618269 0.422224 -1.059398 -0.006566 -0.015005 0.011417 0.019965 0.002104 -0.011577 -0.017042 -0.015536 -0.020155 -0.021870 -0.001884 0.023754 10.533769 6.546641 3.458725 2.355653 12.775257 1.888103 12.279409 0.000008 53 C 7.266440 5.760413 19.647541 -0.015257 36.060772 0.42449615E+03 0.98207029E+04 9.413870 6.803216 0.156193 2.063422 0.999366 26.573528 73.320787 0.647517 0.408871 -1.079944 -0.030174 -0.034126 -0.020132 0.049803 -0.007163 -0.010758 -0.007096 0.010249 0.016845 -0.017503 0.002625 0.014878 11.483166 7.382956 4.812533 2.752802 14.777569 2.503337 12.288972 0.000006 54 C 8.057214 6.844611 20.325508 0.693460 21.596532 0.22508468E+03 0.45641115E+04 7.310022 5.439573 -0.281558 1.990030 0.998515 21.358928 60.213752 0.612747 0.492964 -1.003392 0.053657 0.052716 0.025379 0.079386 -0.084411 -0.026371 -0.011669 0.121798 -0.142266 -0.092018 -0.037667 0.129685 8.625728 5.979899 3.109710 1.299387 9.838234 1.142273 10.059051 0.000024 55 C 7.313627 10.087899 16.287047 0.691489 23.146574 0.22456672E+03 0.45647656E+04 7.655333 5.448645 -0.356319 1.957964 0.998789 21.757219 62.021122 0.607813 0.495750 -0.998955 0.079389 -0.015234 0.002517 0.080876 -0.035768 -0.041750 0.058721 -0.148966 -0.049071 -0.090017 -0.033360 0.123377 9.211352 12.373303 0.797655 0.734949 6.013615 -2.696965 9.247139 0.000053 56 C 5.874106 10.057274 15.875230 -0.035141 37.094578 0.43119997E+03 0.10026740E+05 9.587606 6.854505 0.137346 2.053442 0.999333 26.912117 74.731030 0.644645 0.408606 -1.078849 -0.050142 -0.002133 -0.014495 0.052239 -0.005582 -0.011358 -0.004583 -0.021894 -0.003576 -0.019675 0.006412 0.013263 11.718549 18.013018 -0.113651 2.292381 6.802054 -3.241152 10.340575 0.000027 57 C 5.448122 10.777119 14.782070 -0.091646 33.969443 0.41584340E+03 0.97136766E+04 9.228640 6.882715 -0.024351 1.970207 0.999547 29.199139 84.959981 0.613806 0.427190 -1.052499 -0.025239 -0.002430 0.014263 0.029092 0.004066 -0.022040 0.010620 -0.029049 0.007758 -0.032419 0.009667 0.022752 10.765689 15.688683 -1.050219 2.319662 6.490782 -3.187341 10.117602 0.000038 58 C 14.809029 10.840247 14.441918 -0.123601 34.840782 0.44454180E+03 0.10547313E+05 9.378834 7.108729 0.059080 1.991103 0.999637 29.731139 86.877531 0.605584 0.426288 -1.054196 0.011262 0.011305 0.026434 0.030877 -0.018017 -0.003068 -0.016668 -0.028403 0.002800 -0.027487 -0.001990 0.029477 10.865248 16.847640 -0.425700 1.277865 6.395021 -2.804379 9.353083 0.000035 59 C 4.933653 9.381866 16.668485 -0.088665 33.358109 0.42554037E+03 0.99658220E+04 9.083084 6.950201 0.052943 2.000231 0.999561 28.770174 82.951584 0.614396 0.425682 -1.056793 -0.010335 0.016359 -0.014999 0.024483 -0.011504 -0.000403 -0.003675 -0.035785 0.028057 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0.058071 0.080955 -0.062708 -0.016597 -0.018071 0.101909 0.033596 -0.091756 0.015708 0.076048 10.133536 6.635380 0.947432 1.776666 7.517432 2.358379 16.247795 -0.000045 139 O 8.653940 1.311355 10.380347 -0.724076 52.179055 0.71480515E+03 0.18502593E+05 11.163622 8.354452 0.054889 2.012530 0.997489 31.078332 85.533734 0.646222 0.366167 -1.130265 0.071314 0.059247 -0.055025 0.107813 -0.013811 -0.042504 0.053180 -0.115304 -0.050958 -0.081501 -0.017419 0.098920 13.525657 18.958458 5.182968 -5.814481 9.560311 -2.848951 12.058201 0.000011 140 O 9.062485 2.654919 8.679328 -0.684294 46.729427 0.65337262E+03 0.16515449E+05 10.346530 7.981957 0.203015 2.082301 0.996700 29.815951 80.750535 0.662655 0.365670 -1.132105 0.052201 0.068591 0.101932 0.133491 -0.032022 -0.030771 0.005130 -0.136240 0.092198 -0.097216 0.032512 0.064704 12.145222 9.258792 -0.870185 3.411405 9.134613 -4.741155 18.042261 -0.000002 141 O 4.613921 1.474636 12.220024 -0.779224 55.126166 0.85530828E+03 0.23180842E+05 11.638757 9.188628 -0.091502 1.940234 0.998582 32.969101 93.181255 0.610506 0.370177 -1.125952 -0.048413 0.007009 -0.085162 0.098211 0.051255 0.043919 -0.017755 -0.170177 -0.074960 -0.112263 0.000209 0.112054 13.913027 13.718079 -0.720469 6.157841 8.459136 -2.281861 19.561867 0.000006 142 O 5.130942 1.713645 10.112900 -0.591162 33.526164 0.52616385E+03 0.12578353E+05 8.237005 7.101784 0.502543 2.208494 0.996790 27.872563 73.016189 0.712784 0.359456 -1.138845 -0.045588 0.040511 -0.041885 0.073985 0.026616 -0.067603 0.043845 -0.107651 -0.022240 -0.113021 0.032866 0.080155 9.039037 11.459086 -0.795707 -3.136866 5.561309 0.447715 10.096716 0.000012 143 O 6.451471 2.464112 5.082026 -0.780068 51.092337 0.78867375E+03 0.20916839E+05 10.939938 8.755384 0.112295 2.009965 0.998808 32.491657 90.432485 0.633612 0.364489 -1.131887 -0.102110 0.018888 -0.109450 0.150873 -0.016413 0.018077 0.051011 -0.153908 0.031805 -0.090290 -0.010446 0.100736 12.587270 15.526553 -2.129514 5.765489 8.917462 -3.442285 13.317794 -0.000024 144 O 6.186235 3.823195 3.371659 -0.636338 36.308171 0.56495050E+03 0.13781607E+05 8.762096 7.401195 0.308392 2.131841 0.997642 28.761562 76.722858 0.690545 0.363601 -1.132805 -0.063745 -0.014810 0.004289 0.065584 0.018887 -0.013654 0.027968 -0.158165 0.115412 -0.102611 0.023152 0.079459 9.824639 11.680663 2.429022 -3.321987 7.344358 -2.380281 10.448897 -0.000040 145 O 10.195027 2.461487 5.865934 -0.733281 44.576377 0.66805745E+03 0.17019998E+05 10.046425 8.064469 0.174897 2.053712 0.997702 31.140590 85.311594 0.658554 0.365064 -1.129962 0.113347 0.077373 -0.037757 0.142337 -0.023030 -0.022324 0.041409 -0.121628 0.085439 -0.081487 -0.004754 0.086241 11.631448 12.367604 0.839418 -5.389860 6.675466 -2.043715 15.851275 -0.000025 146 O 9.989233 2.962026 3.721159 -0.670599 45.999459 0.69007346E+03 0.17728032E+05 10.351657 8.283085 -0.058676 1.992396 0.997134 30.342247 83.533844 0.639471 0.372838 -1.123769 0.085363 -0.057356 0.002115 0.102863 -0.013907 0.044249 0.047692 -0.182996 0.030524 -0.116997 0.007417 0.109580 12.013040 14.576310 -1.753732 6.019671 6.839451 -2.122832 14.623360 -0.000044 147 O 7.769253 1.728493 2.189177 -0.660795 35.952583 0.57862567E+03 0.14199315E+05 8.669347 7.457316 0.315775 2.113741 0.997254 29.638472 79.287379 0.692529 0.360412 -1.135346 -0.010864 -0.063734 -0.054400 0.084495 -0.045195 -0.018308 0.002907 0.158452 0.095638 -0.107176 0.025124 0.082051 9.684140 10.226431 1.265342 4.516164 7.618847 1.060267 11.207141 -0.000062 148 O 7.022369 3.187305 0.733793 -0.642804 38.104820 0.61891765E+03 0.15405352E+05 8.990112 7.729911 0.459312 2.171285 0.996687 29.214798 78.039181 0.679704 0.362032 -1.137054 -0.030599 -0.049563 -0.064690 0.087049 -0.046003 -0.065353 -0.028973 -0.031524 -0.072235 -0.101218 0.035575 0.065643 9.986982 7.971762 1.541288 1.255460 13.425727 -2.009509 8.563456 -0.000040 149 O 9.900767 3.764176 0.729120 -0.660144 36.114169 0.57760971E+03 0.14138755E+05 8.639321 7.401102 0.447408 2.156068 0.997841 29.491109 78.261066 0.703623 0.355623 -1.141518 0.045445 -0.013631 -0.065945 0.081239 0.046038 0.071330 -0.016949 -0.090345 -0.098458 -0.113518 0.030712 0.082806 9.611390 12.295089 4.244716 -0.174784 9.080229 0.286544 7.458852 -0.000068 150 O 10.281597 5.473470 2.051817 -0.639839 36.563651 0.58557676E+03 0.14387393E+05 8.732080 7.497596 0.468054 2.173339 0.997809 29.010989 77.208748 0.692494 0.359991 -1.137688 0.061441 0.035764 -0.039040 0.081106 -0.058073 0.010244 -0.006697 -0.089987 0.147231 -0.098269 0.038619 0.059649 9.717127 8.897677 -0.817099 -3.565747 8.698396 1.275711 11.555309 -0.000030 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000091 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= 174063 The rms potential error without charges in kcal/mol is= 16.70984 The rms potential error with partial charges in kcal/mol is= 2.57586 The RRMSE value at monopole order= 0.15415 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.57457 The RRMSE value at monopole order with cloud penetration is= 0.15408 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.62696 The RRMSE value at dipole order= 0.03752 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.62432 The RRMSE value at dipole order with cloud penetration= 0.03736 ****************************************************** 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.