216 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 12.556600 0.000000 0.000000 }, { -1.105536 12.507837 0.000000 }, { 0.000000 0.000000 25.085000 }] Zn 8.588298 9.380878 4.075811 0.978399 Zn 8.588298 9.380878 16.618311 0.978400 Zn 2.862766 3.126959 8.466689 0.978399 Zn 2.862766 3.126959 21.009189 0.978399 H 1.002775 7.804890 20.730244 0.106669 H -0.713553 8.058799 19.185008 0.137458 H 11.363638 11.877442 20.301291 0.147839 H 0.522023 11.553489 21.906730 0.108775 H 4.234500 11.019404 24.412722 0.104762 H 5.893573 10.702956 0.945704 0.131927 H 5.052675 6.791755 1.036010 0.131049 H 3.366539 7.144476 24.523096 0.109576 H 3.617221 10.956865 20.730244 0.106669 H 5.333549 10.702956 19.185008 0.137458 H 5.812958 6.884313 20.301291 0.147838 H 4.097973 7.208266 21.906730 0.108776 H 0.385496 7.742351 24.412722 0.104761 H 11.283023 8.058799 0.945704 0.131927 H -0.432679 11.970000 1.036010 0.131049 H 1.253457 11.617279 24.523096 0.109576 H 7.686292 1.686056 8.187744 0.106669 H 8.090328 -0.001251 6.642508 0.137458 H 10.830814 12.365248 7.758790 0.147838 H 11.462661 1.537213 9.364230 0.108776 H 10.603788 5.188251 11.870222 0.104761 H 10.142497 6.813019 13.488204 0.131927 H 6.320521 5.631028 13.578510 0.131049 H 6.820327 3.982495 11.980596 0.109575 H 10.595840 4.567862 8.187744 0.106669 H 10.191804 6.255169 6.642508 0.137458 H 6.345782 6.396508 7.758790 0.147839 H 6.819471 4.716705 9.364230 0.108775 H 7.678344 1.065668 11.870222 0.104761 H 7.034099 11.948737 13.488204 0.131927 H 11.961611 0.622890 13.578510 0.131049 H 11.461805 2.271423 11.980596 0.109575 H 3.764772 10.821781 16.897256 0.106669 H 4.466272 0.001251 18.442492 0.137458 H 0.620250 0.142589 17.326210 0.147839 H -0.011597 10.970624 15.720769 0.108776 H 0.847276 7.319586 13.214778 0.104761 H 1.308567 5.694818 11.596796 0.131927 H 5.130543 6.876809 11.506490 0.131049 H 4.630737 8.525342 13.104404 0.109575 H 0.855224 7.939975 16.897256 0.106669 H 1.259260 6.252668 18.442492 0.137458 H 5.105282 6.111329 17.326210 0.147838 H 4.631593 7.791132 15.720769 0.108775 H 3.772720 11.442169 13.214778 0.104761 H 4.416965 0.559100 11.596796 0.131927 H -0.510547 11.884947 11.506490 0.131049 H -0.010741 10.236414 13.104404 0.109575 H 10.448289 4.702947 4.354756 0.106669 H -0.391983 4.449038 5.899992 0.137458 H 0.087426 0.630395 4.783709 0.147839 H 10.929041 0.954348 3.178269 0.108775 H 7.216564 1.488433 0.672278 0.104761 H 5.557491 1.804881 24.139295 0.131927 H 6.398389 5.716082 24.048990 0.131049 H 8.084525 5.363361 0.561904 0.109576 H 7.833843 1.550972 4.354756 0.106669 H 6.117515 1.804881 5.899992 0.137458 H 5.638106 5.623524 4.783709 0.147839 H 7.353091 5.299571 3.178269 0.108776 H 11.065568 4.765486 0.672278 0.104761 H 0.168041 4.449038 24.139295 0.131927 H 11.883743 0.537837 24.048990 0.131049 H 10.197607 0.890558 0.561904 0.109575 Pd 2.309998 9.380878 22.875513 0.257382 Pd 9.141066 3.126959 10.333013 0.257383 Pd 2.309998 9.380878 14.751987 0.257383 Pd 9.141066 3.126959 2.209487 0.257381 C 0.268391 10.843044 21.329775 0.050652 C -0.754750 11.039417 20.374037 -0.118294 C 11.460257 9.988759 19.543723 0.039064 C 10.379798 10.180129 18.502696 0.572076 C -0.458917 8.800514 19.721827 -0.140928 C 0.552449 8.637912 20.649972 0.042018 C 3.905135 7.869931 24.816590 0.051317 C 4.895147 7.664803 0.697363 -0.124420 C 5.651408 8.740476 1.163944 0.057500 C 5.386882 9.957489 0.644684 -0.131975 C 4.413044 10.150110 24.748861 0.044907 C 6.728834 8.526592 2.154802 0.565756 C 4.351605 7.918712 21.329775 0.050652 C 5.374746 7.722339 20.374037 -0.118294 C 5.716339 8.772997 19.543723 0.039064 C 6.796798 8.581627 18.502696 0.572076 C 5.078913 9.961241 19.721827 -0.140928 C 4.067547 10.123843 20.649972 0.042018 C 0.714861 10.891824 24.816590 0.051317 C -0.275151 11.096953 0.697363 -0.124420 C 11.525188 10.021279 1.163944 0.057500 C -0.766886 8.804266 0.644684 -0.131975 C 0.206952 8.611646 24.748861 0.044906 C 10.447762 10.235163 2.154802 0.565755 C 10.777306 1.222016 8.787275 0.050652 C 11.062998 0.220138 7.831537 -0.118294 C 8.940959 12.295204 7.001224 0.039064 C 9.226714 11.235790 5.960196 0.572076 C 8.806743 0.317699 7.179327 -0.140928 C 8.555728 1.310821 8.107472 0.042018 C 7.495544 4.582871 12.274090 0.051317 C 7.204048 5.550978 13.239863 -0.124420 C 8.208960 6.399009 13.706444 0.057500 C 9.444536 6.242661 13.187184 -0.131975 C 9.722150 5.289564 12.206361 0.044906 C 7.901045 7.453420 14.697301 0.565756 C 7.504826 5.031903 8.787275 0.050652 C 7.219134 6.033781 7.831537 -0.118294 C 8.235637 6.466552 7.001224 0.039064 C 7.949882 7.525966 5.960196 0.572076 C 9.475389 5.936219 7.179327 -0.140928 C 9.726404 4.943097 8.107472 0.042018 C 10.786588 1.671047 12.274090 0.051317 C 11.078084 0.702940 13.239863 -0.124420 C 8.967636 12.362746 13.706444 0.057500 C 8.837596 0.011257 13.187184 -0.131975 C 8.559982 0.964354 12.206361 0.044906 C 9.275551 11.308335 14.697301 0.565755 C 0.673758 11.285821 16.297725 0.050652 C 0.388066 12.287699 17.253463 -0.118294 C 2.510105 0.212633 18.083776 0.039064 C 2.224350 1.272047 19.124804 0.572076 C 2.644321 12.190138 17.905673 -0.140928 C 2.895336 11.197016 16.977528 0.042018 C 3.955520 7.924966 12.810910 0.051317 C 4.247016 6.956859 11.845137 -0.124420 C 3.242104 6.108828 11.378556 0.057500 C 2.006528 6.265176 11.897815 -0.131975 C 1.728914 7.218273 12.878639 0.044906 C 3.550019 5.054417 10.387698 0.565756 C 3.946238 7.475934 16.297725 0.050652 C 4.231930 6.474056 17.253463 -0.118294 C 3.215427 6.041285 18.083776 0.039064 C 3.501182 4.981871 19.124804 0.572076 C 1.975675 6.571618 17.905673 -0.140929 C 1.724660 7.564740 16.977528 0.042018 C 0.664476 10.836790 12.810910 0.051317 C 0.372980 11.804897 11.845137 -0.124420 C 2.483428 0.145091 11.378556 0.057500 C 3.719004 -0.011257 11.897815 -0.131975 C 2.891082 11.543483 12.878639 0.044907 C 2.175513 1.199502 10.387698 0.565755 C 11.182673 1.664793 3.755224 0.050652 C 12.205814 1.468420 4.710963 -0.118294 C -0.009193 2.519078 5.541276 0.039064 C 1.071266 2.327708 6.582304 0.572076 C 11.909981 3.707323 5.363173 -0.140928 C 10.898615 3.869925 4.435028 0.042018 C 7.545929 4.637906 0.268409 0.051317 C 6.555917 4.843034 24.387637 -0.124420 C 5.799656 3.767361 23.921056 0.057500 C 6.064182 2.550348 24.440316 -0.131975 C 7.038020 2.357727 0.336139 0.044907 C 4.722230 3.981245 22.930198 0.565756 C 7.099459 4.589125 3.755224 0.050652 C 6.076318 4.785498 4.710963 -0.118294 C 5.734725 3.734840 5.541276 0.039064 C 4.654266 3.926210 6.582304 0.572076 C 6.372151 2.546596 5.363173 -0.140928 C 7.383517 2.383994 4.435028 0.042018 C 10.736203 1.616013 0.268409 0.051317 C 11.726215 1.410884 24.387637 -0.124420 C -0.074124 2.486558 23.921056 0.057500 C -0.338650 3.703571 24.440316 -0.131975 C 11.244112 3.896191 0.336139 0.044907 C 1.003302 2.272674 22.930198 0.565755 N 3.708454 9.100702 24.302348 -0.119619 N 0.892597 9.662304 21.427607 -0.128631 N 0.911542 9.661053 24.302348 -0.119619 N 3.727400 9.099451 21.427607 -0.128631 N 8.738853 4.495317 11.759848 -0.119618 N 9.546193 1.739840 8.885107 -0.128631 N 9.543279 1.758602 11.759848 -0.119618 N 8.735939 4.514078 8.885107 -0.128631 N 2.712211 8.012520 13.325152 -0.119618 N 1.904871 10.767997 16.199893 -0.128631 N 1.907785 10.749235 13.325152 -0.119618 N 2.715125 7.993759 16.199893 -0.128631 N 7.742610 3.407135 0.782652 -0.119619 N 10.558468 2.845533 3.657393 -0.128630 N 10.539522 2.846784 0.782652 -0.119619 N 7.723664 3.408386 3.657393 -0.128630 O 10.194144 9.212022 17.742620 -0.578731 O 9.787180 11.230787 18.477611 -0.545166 O 7.024323 9.502204 2.889792 -0.543234 O 7.313941 7.404640 2.199955 -0.588237 O 6.982452 9.549734 17.742620 -0.578731 O 7.389416 7.530969 18.477611 -0.545166 O 10.152273 9.259552 2.889792 -0.543234 O 9.862655 11.357116 2.199955 -0.588237 O 8.278712 10.965621 5.200120 -0.578731 O 10.325468 10.737978 5.935111 -0.545166 O 8.846852 7.833658 15.432292 -0.543234 O 6.731934 7.937473 14.742454 -0.588237 O 8.897884 7.796135 5.200120 -0.578731 O 6.851128 8.023777 5.935111 -0.545166 O 8.329744 10.928097 15.432292 -0.543234 O 10.444662 10.824282 14.742454 -0.588237 O 3.172352 1.542216 19.884880 -0.578731 O 1.125596 1.769859 19.149889 -0.545166 O 2.604212 4.674179 9.652708 -0.543234 O 4.719130 4.570364 10.342545 -0.588237 O 2.553180 4.711702 19.884880 -0.578731 O 4.599936 4.484060 19.149889 -0.545166 O 3.121320 1.579740 9.652708 -0.543234 O 1.006402 1.683555 10.342545 -0.588237 O 1.256920 3.295815 7.342379 -0.578731 O 1.663884 1.277050 6.607389 -0.545166 O 4.426741 3.005633 22.195208 -0.543234 O 4.137123 5.103197 22.885045 -0.588237 O 4.468612 2.958103 7.342379 -0.578731 O 4.061648 4.976868 6.607389 -0.545166 O 1.298791 3.248285 22.195208 -0.543234 O 1.588409 1.150721 22.885045 -0.588237 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 Zn 8.588298 9.380878 4.075811 0.978399 95.894150 0.18259982E+04 0.57950448E+05 17.686067 14.359377 -0.128059 1.851993 0.997546 44.812489 123.548137 0.455772 0.423450 -1.123871 0.000000 0.000000 0.002776 0.002776 -0.036761 0.000000 -0.000000 0.031408 -0.052780 -0.031178 -0.017593 0.048772 22.056216 15.631705 5.342029 -0.000000 23.190466 0.000002 27.346477 0.000008 2 Zn 8.588298 9.380878 16.618311 0.978400 95.894170 0.18259984E+04 0.57950457E+05 17.686070 14.359378 -0.128059 1.851993 0.997546 44.812491 123.548151 0.455772 0.423450 -1.123871 -0.000000 -0.000000 0.002775 0.002775 -0.038946 0.000000 -0.000000 -0.018025 -0.052779 -0.031178 -0.017593 0.048771 22.056221 22.194861 5.922129 -0.000003 16.627317 -0.000005 27.346486 0.000009 3 Zn 2.862766 3.126959 8.466689 0.978399 95.894177 0.18259990E+04 0.57950483E+05 17.686072 14.359381 -0.128060 1.851993 0.997546 44.812493 123.548159 0.455772 0.423450 -1.123871 0.000000 0.000000 -0.002776 0.002776 -0.038946 0.000000 -0.000000 -0.018026 -0.052780 -0.031178 -0.017593 0.048772 22.056221 22.194850 5.922130 -0.000003 16.627321 -0.000006 27.346490 0.000008 4 Zn 2.862766 3.126959 21.009189 0.978399 95.894197 0.18259990E+04 0.57950484E+05 17.686074 14.359381 -0.128059 1.851993 0.997546 44.812500 123.548188 0.455772 0.423450 -1.123871 0.000000 -0.000000 -0.002776 0.002776 -0.036761 -0.000000 -0.000000 0.031408 -0.052780 -0.031178 -0.017593 0.048772 22.056226 15.631712 5.342032 -0.000001 23.190476 -0.000001 27.346491 0.000008 5 H 1.002775 7.804890 20.730244 0.106669 1.276596 0.94562927E+01 0.96702307E+02 1.939313 1.794399 -1.205526 2.310099 0.994507 3.650930 10.397897 0.469074 1.276875 -0.710028 0.017874 -0.047573 -0.001716 0.050849 -0.004512 0.009250 0.004092 -0.020281 -0.038371 -0.019521 0.001860 0.017660 2.006545 1.925555 -0.588947 0.092700 2.444696 -0.045696 1.649384 -0.000003 6 H -0.713553 8.058799 19.185008 0.137458 1.123435 0.83380843E+01 0.81803351E+02 1.721549 1.641932 -1.000981 2.418307 0.998050 3.264202 8.812774 0.514903 1.212482 -0.726509 -0.015955 -0.031575 -0.020439 0.040857 0.001263 0.003181 0.009392 -0.024570 -0.020904 -0.012312 -0.007018 0.019330 1.741892 1.598095 0.099918 0.185927 1.880070 0.378298 1.747511 -0.000004 7 H 11.363638 11.877442 20.301291 0.147839 1.187460 0.91989305E+01 0.93442068E+02 1.854661 1.779191 -1.220054 2.323882 0.995495 3.482629 9.891717 0.467263 1.290444 -0.708015 -0.020321 0.038720 -0.003082 0.043836 -0.009596 -0.000711 0.007868 -0.018555 -0.019559 -0.011841 -0.007014 0.018854 1.864595 1.716114 -0.305328 0.078591 2.251430 0.004761 1.626242 -0.000004 8 H 0.522023 11.553489 21.906730 0.108775 1.152187 0.81939107E+01 0.82143830E+02 1.901984 1.732602 -1.474118 2.173780 0.992124 3.996239 11.871302 0.444718 1.373844 -0.686125 0.009645 0.042037 0.022960 0.048860 -0.001053 0.010288 0.003444 -0.007271 -0.008728 -0.013400 0.004777 0.008623 2.010739 1.526594 0.124601 0.186823 2.333647 0.631788 2.171976 -0.000003 9 H 4.234500 11.019404 24.412722 0.104762 1.153471 0.82439935E+01 0.80666578E+02 1.747708 1.625983 -0.876519 2.457649 0.999001 3.364730 9.077863 0.520504 1.202612 -0.727856 -0.003882 0.048340 -0.011242 0.049782 0.002804 0.008020 -0.003574 -0.028841 -0.031826 -0.018455 -0.001812 0.020267 1.803176 1.529307 -0.193291 0.164651 2.316331 -0.329344 1.563889 -0.000004 10 H 5.893573 10.702956 0.945704 0.131927 1.098052 0.77984312E+01 0.75241479E+02 1.687418 1.578220 -1.011166 2.404683 0.998375 3.282380 8.788805 0.530026 1.197730 -0.728719 0.022942 0.027111 0.014980 0.038546 0.005902 0.005541 0.000144 -0.014784 -0.033415 -0.013943 -0.001241 0.015184 1.741246 1.681575 0.392204 0.278684 2.046207 0.203366 1.495957 -0.000005 11 H 5.052675 6.791755 1.036010 0.131049 1.193980 0.88236007E+01 0.88073880E+02 1.806520 1.697653 -1.113609 2.356358 0.996989 3.427079 9.428071 0.500982 1.224851 -0.722417 0.004356 -0.037098 0.016816 0.040964 0.007322 0.003351 -0.006587 -0.022664 -0.006055 -0.014689 -0.001479 0.016169 1.860757 1.553023 -0.234017 0.186860 2.376202 -0.322528 1.653044 -0.000004 12 H 3.366539 7.144476 24.523096 0.109576 1.341028 0.10090883E+02 0.10454431E+03 1.973969 1.830793 -1.288247 2.265580 0.994329 3.697265 10.487880 0.474629 1.245605 -0.716744 -0.024432 -0.044336 -0.010160 0.051632 0.013947 0.009070 -0.006959 -0.013562 -0.014881 -0.021078 0.003027 0.018051 2.037946 2.031937 0.418809 0.275771 2.304332 0.298568 1.777567 -0.000004 13 H 3.617221 10.956865 20.730244 0.106669 1.276596 0.94562884E+01 0.96702253E+02 1.939313 1.794399 -1.205526 2.310099 0.994507 3.650929 10.397894 0.469074 1.276875 -0.710028 -0.017874 0.047573 -0.001716 0.050849 -0.004512 -0.009250 -0.004092 -0.020281 -0.038371 -0.019521 0.001860 0.017660 2.006545 1.925556 -0.588947 -0.092700 2.444696 0.045696 1.649384 -0.000003 14 H 5.333549 10.702956 19.185008 0.137458 1.123436 0.83380897E+01 0.81803414E+02 1.721549 1.641932 -1.000982 2.418307 0.998050 3.264203 8.812776 0.514904 1.212482 -0.726509 0.015955 0.031575 -0.020439 0.040857 0.001263 -0.003181 -0.009392 -0.024570 -0.020904 -0.012312 -0.007018 0.019330 1.741892 1.598095 0.099918 -0.185927 1.880071 -0.378299 1.747511 -0.000004 15 H 5.812958 6.884313 20.301291 0.147838 1.187461 0.91989444E+01 0.93442249E+02 1.854663 1.779193 -1.220055 2.323881 0.995495 3.482630 9.891723 0.467263 1.290445 -0.708015 0.020321 -0.038720 -0.003082 0.043836 -0.009596 0.000711 -0.007868 -0.018555 -0.019559 -0.011841 -0.007014 0.018854 1.864598 1.716116 -0.305328 -0.078591 2.251433 -0.004761 1.626243 -0.000004 16 H 4.097973 7.208266 21.906730 0.108776 1.152187 0.81939122E+01 0.82143850E+02 1.901984 1.732602 -1.474117 2.173780 0.992124 3.996238 11.871300 0.444718 1.373844 -0.686125 -0.009645 -0.042037 0.022960 0.048860 -0.001054 -0.010288 -0.003444 -0.007271 -0.008728 -0.013400 0.004777 0.008623 2.010740 1.526594 0.124601 -0.186823 2.333649 -0.631788 2.171976 -0.000003 17 H 0.385496 7.742351 24.412722 0.104761 1.153472 0.82439972E+01 0.80666628E+02 1.747710 1.625984 -0.876519 2.457649 0.999001 3.364729 9.077863 0.520504 1.202614 -0.727855 0.003882 -0.048340 -0.011242 0.049782 0.002804 -0.008020 0.003574 -0.028841 -0.031826 -0.018455 -0.001812 0.020267 1.803177 1.529308 -0.193291 -0.164651 2.316333 0.329344 1.563890 -0.000004 18 H 11.283023 8.058799 0.945704 0.131927 1.098053 0.77984405E+01 0.75241585E+02 1.687419 1.578220 -1.011167 2.404682 0.998375 3.282382 8.788809 0.530026 1.197729 -0.728720 -0.022942 -0.027111 0.014980 0.038546 0.005902 -0.005541 -0.000144 -0.014784 -0.033415 -0.013943 -0.001241 0.015184 1.741247 1.681575 0.392205 -0.278684 2.046208 -0.203366 1.495957 -0.000004 19 H -0.432679 11.970000 1.036010 0.131049 1.193980 0.88236034E+01 0.88073919E+02 1.806521 1.697653 -1.113610 2.356357 0.996989 3.427081 9.428079 0.500981 1.224851 -0.722416 -0.004356 0.037098 0.016816 0.040964 0.007322 -0.003351 0.006586 -0.022664 -0.006055 -0.014689 -0.001479 0.016168 1.860757 1.553024 -0.234017 -0.186860 2.376203 0.322528 1.653045 -0.000004 20 H 1.253457 11.617279 24.523096 0.109576 1.341029 0.10090896E+02 0.10454449E+03 1.973970 1.830794 -1.288248 2.265579 0.994329 3.697267 10.487890 0.474629 1.245606 -0.716744 0.024432 0.044336 -0.010160 0.051632 0.013947 -0.009070 0.006959 -0.013562 -0.014881 -0.021078 0.003027 0.018051 2.037948 2.031939 0.418809 -0.275771 2.304335 -0.298568 1.777569 -0.000004 21 H 7.686292 1.686056 8.187744 0.106669 1.276596 0.94562935E+01 0.96702316E+02 1.939313 1.794399 -1.205525 2.310100 0.994507 3.650929 10.397894 0.469074 1.276875 -0.710028 -0.048962 0.013616 -0.001716 0.050849 -0.002663 0.003262 0.009575 0.021550 -0.038371 -0.019521 0.001860 0.017660 2.006545 2.543976 -0.534287 -0.053680 1.826276 0.088317 1.649384 -0.000003 22 H 8.090328 -0.001251 6.642508 0.137458 1.123435 0.83380812E+01 0.81803320E+02 1.721549 1.641932 -1.000981 2.418307 0.998050 3.264202 8.812776 0.514903 1.212483 -0.726509 -0.030048 -0.018673 -0.020439 0.040857 0.003398 0.009075 0.003995 0.023746 -0.020904 -0.012312 -0.007018 0.019330 1.741893 1.860359 0.123098 0.360460 1.617807 0.218512 1.747512 -0.000004 23 H 10.830814 12.365248 7.758790 0.147838 1.187461 0.91989449E+01 0.93442263E+02 1.854663 1.779194 -1.220057 2.323881 0.995495 3.482632 9.891732 0.467263 1.290445 -0.708015 0.040358 -0.016833 -0.003082 0.043836 -0.007820 0.007900 -0.000016 0.021634 -0.019559 -0.011841 -0.007014 0.018854 1.864598 2.300840 -0.253646 -0.002178 1.666710 0.078706 1.626244 -0.000004 24 H 11.462661 1.537213 9.364230 0.108776 1.152186 0.81939032E+01 0.82143742E+02 1.901983 1.732601 -1.474117 2.173780 0.992124 3.996238 11.871301 0.444718 1.373845 -0.686125 0.041024 0.013309 0.022960 0.048860 -0.000399 0.002525 0.010551 0.007527 -0.008728 -0.013400 0.004777 0.008623 2.010739 2.305535 0.193450 0.612886 1.554705 0.241723 2.171976 -0.000003 25 H 10.603788 5.188251 11.870222 0.104761 1.153474 0.82440138E+01 0.80666820E+02 1.747711 1.625985 -0.876521 2.457648 0.999001 3.364731 9.077866 0.520504 1.202612 -0.727856 0.048494 0.000389 -0.011242 0.049781 0.005290 -0.004266 0.007674 0.027410 -0.031825 -0.018455 -0.001812 0.020267 1.803178 2.344139 -0.121270 -0.342563 1.501505 0.135015 1.563891 -0.000004 26 H 10.142497 6.813019 13.488204 0.131927 1.098055 0.77984600E+01 0.75241830E+02 1.687422 1.578223 -1.011168 2.404682 0.998375 3.282385 8.788824 0.530025 1.197730 -0.728719 0.024986 0.025240 0.014980 0.038546 0.007107 -0.000344 0.005532 0.012484 -0.033415 -0.013943 -0.001241 0.015184 1.741250 1.974590 0.418104 0.178040 1.753200 0.295508 1.495960 -0.000004 27 H 6.320521 5.631028 13.578510 0.131049 1.193980 0.88236024E+01 0.88073905E+02 1.806521 1.697653 -1.113610 2.356357 0.996989 3.427079 9.428073 0.500981 1.224851 -0.722416 -0.037338 0.001073 0.016816 0.040964 0.009196 -0.006856 0.002758 0.019745 -0.006055 -0.014689 -0.001479 0.016169 1.860757 2.410870 -0.158195 -0.337727 1.518358 0.157737 1.653044 -0.000004 28 H 6.820327 3.982495 11.980596 0.109575 1.341028 0.10090884E+02 0.10454432E+03 1.973969 1.830793 -1.288250 2.265578 0.994329 3.697266 10.487884 0.474629 1.245606 -0.716744 -0.042013 -0.028241 -0.010160 0.051632 0.014920 -0.007731 0.008422 0.008459 -0.014882 -0.021078 0.003027 0.018051 2.037946 2.228760 0.436206 0.273128 2.107511 0.300988 1.777568 -0.000004 29 H 10.595840 4.567862 8.187744 0.106669 1.276597 0.94563004E+01 0.96702408E+02 1.939314 1.794400 -1.205526 2.310099 0.994507 3.650930 10.397899 0.469074 1.276876 -0.710028 0.048962 -0.013616 -0.001716 0.050849 -0.002663 -0.003262 -0.009575 0.021550 -0.038371 -0.019521 0.001860 0.017660 2.006546 2.543977 -0.534287 0.053680 1.826277 -0.088317 1.649385 -0.000003 30 H 10.191804 6.255169 6.642508 0.137458 1.123434 0.83380768E+01 0.81803264E+02 1.721549 1.641932 -1.000981 2.418307 0.998050 3.264201 8.812772 0.514903 1.212483 -0.726509 0.030048 0.018673 -0.020439 0.040857 0.003398 -0.009075 -0.003995 0.023746 -0.020904 -0.012312 -0.007018 0.019330 1.741892 1.860358 0.123098 -0.360460 1.617806 -0.218511 1.747511 -0.000004 31 H 6.345782 6.396508 7.758790 0.147839 1.187460 0.91989296E+01 0.93442063E+02 1.854661 1.779192 -1.220055 2.323882 0.995495 3.482629 9.891719 0.467263 1.290445 -0.708015 -0.040358 0.016833 -0.003082 0.043836 -0.007820 -0.007900 0.000016 0.021634 -0.019559 -0.011841 -0.007014 0.018854 1.864596 2.300837 -0.253646 0.002178 1.666708 -0.078705 1.626242 -0.000004 32 H 6.819471 4.716705 9.364230 0.108775 1.152187 0.81939071E+01 0.82143785E+02 1.901983 1.732601 -1.474117 2.173780 0.992124 3.996238 11.871299 0.444718 1.373844 -0.686125 -0.041024 -0.013309 0.022960 0.048860 -0.000399 -0.002525 -0.010551 0.007528 -0.008728 -0.013400 0.004777 0.008623 2.010739 2.305535 0.193450 -0.612886 1.554706 -0.241723 2.171976 -0.000003 33 H 7.678344 1.065668 11.870222 0.104761 1.153474 0.82440102E+01 0.80666773E+02 1.747710 1.625984 -0.876520 2.457648 0.999001 3.364730 9.077862 0.520504 1.202612 -0.727856 -0.048494 -0.000389 -0.011242 0.049781 0.005290 0.004266 -0.007674 0.027410 -0.031826 -0.018455 -0.001812 0.020267 1.803178 2.344137 -0.121270 0.342562 1.501505 -0.135015 1.563890 -0.000004 34 H 7.034099 11.948737 13.488204 0.131927 1.098054 0.77984508E+01 0.75241714E+02 1.687420 1.578221 -1.011167 2.404682 0.998375 3.282384 8.788818 0.530026 1.197729 -0.728719 -0.024986 -0.025240 0.014980 0.038546 0.007107 0.000344 -0.005532 0.012485 -0.033415 -0.013943 -0.001241 0.015184 1.741248 1.974589 0.418104 -0.178040 1.753198 -0.295507 1.495958 -0.000004 35 H 11.961611 0.622890 13.578510 0.131049 1.193980 0.88236009E+01 0.88073885E+02 1.806520 1.697653 -1.113609 2.356358 0.996989 3.427079 9.428072 0.500981 1.224851 -0.722416 0.037338 -0.001073 0.016816 0.040964 0.009196 0.006856 -0.002758 0.019744 -0.006055 -0.014689 -0.001479 0.016169 1.860757 2.410869 -0.158195 0.337727 1.518357 -0.157737 1.653044 -0.000004 36 H 11.461805 2.271423 11.980596 0.109575 1.341028 0.10090878E+02 0.10454425E+03 1.973969 1.830793 -1.288250 2.265578 0.994329 3.697265 10.487883 0.474629 1.245607 -0.716744 0.042013 0.028241 -0.010160 0.051632 0.014920 0.007731 -0.008422 0.008459 -0.014882 -0.021078 0.003027 0.018051 2.037946 2.228760 0.436206 -0.273128 2.107510 -0.300988 1.777568 -0.000004 37 H 3.764772 10.821781 16.897256 0.106669 1.276597 0.94562984E+01 0.96702388E+02 1.939314 1.794400 -1.205526 2.310099 0.994507 3.650930 10.397901 0.469074 1.276876 -0.710028 0.048962 -0.013616 0.001716 0.050849 -0.002663 0.003262 0.009575 0.021550 -0.038371 -0.019521 0.001860 0.017660 2.006547 2.543978 -0.534287 -0.053680 1.826277 0.088317 1.649385 -0.000003 38 H 4.466272 0.001251 18.442492 0.137458 1.123435 0.83380831E+01 0.81803347E+02 1.721550 1.641933 -1.000982 2.418307 0.998050 3.264202 8.812778 0.514903 1.212484 -0.726509 0.030048 0.018673 0.020439 0.040857 0.003398 0.009075 0.003995 0.023746 -0.020904 -0.012312 -0.007018 0.019330 1.741893 1.860360 0.123098 0.360460 1.617808 0.218512 1.747513 -0.000004 39 H 0.620250 0.142589 17.326210 0.147839 1.187460 0.91989309E+01 0.93442073E+02 1.854661 1.779191 -1.220055 2.323882 0.995495 3.482630 9.891720 0.467264 1.290444 -0.708015 -0.040358 0.016833 0.003082 0.043836 -0.007820 0.007900 -0.000016 0.021634 -0.019559 -0.011841 -0.007014 0.018854 1.864595 2.300836 -0.253646 -0.002178 1.666708 0.078705 1.626242 -0.000004 40 H -0.011597 10.970624 15.720769 0.108776 1.152187 0.81939092E+01 0.82143812E+02 1.901983 1.732601 -1.474117 2.173780 0.992124 3.996238 11.871299 0.444718 1.373844 -0.686125 -0.041024 -0.013309 -0.022960 0.048860 -0.000400 0.002525 0.010551 0.007528 -0.008728 -0.013400 0.004777 0.008623 2.010739 2.305535 0.193449 0.612886 1.554705 0.241723 2.171978 -0.000003 41 H 0.847276 7.319586 13.214778 0.104761 1.153474 0.82440150E+01 0.80666841E+02 1.747711 1.625986 -0.876521 2.457647 0.999001 3.364731 9.077869 0.520504 1.202613 -0.727856 -0.048494 -0.000389 0.011242 0.049781 0.005290 -0.004266 0.007674 0.027410 -0.031825 -0.018455 -0.001812 0.020267 1.803179 2.344140 -0.121270 -0.342563 1.501506 0.135015 1.563891 -0.000004 42 H 1.308567 5.694818 11.596796 0.131927 1.098054 0.77984485E+01 0.75241689E+02 1.687420 1.578221 -1.011167 2.404682 0.998375 3.282383 8.788816 0.530026 1.197730 -0.728719 -0.024986 -0.025240 -0.014980 0.038546 0.007107 -0.000344 0.005532 0.012484 -0.033415 -0.013943 -0.001241 0.015184 1.741248 1.974589 0.418104 0.178040 1.753198 0.295507 1.495958 -0.000004 43 H 5.130543 6.876809 11.506490 0.131049 1.193980 0.88236009E+01 0.88073886E+02 1.806520 1.697653 -1.113609 2.356358 0.996989 3.427079 9.428072 0.500981 1.224851 -0.722416 0.037338 -0.001073 -0.016816 0.040964 0.009196 -0.006856 0.002758 0.019744 -0.006055 -0.014689 -0.001479 0.016169 1.860757 2.410869 -0.158195 -0.337727 1.518357 0.157737 1.653044 -0.000004 44 H 4.630737 8.525342 13.104404 0.109575 1.341028 0.10090878E+02 0.10454425E+03 1.973969 1.830793 -1.288250 2.265578 0.994329 3.697265 10.487883 0.474629 1.245607 -0.716744 0.042013 0.028241 0.010160 0.051632 0.014920 -0.007731 0.008422 0.008459 -0.014882 -0.021078 0.003027 0.018051 2.037946 2.228760 0.436206 0.273128 2.107511 0.300988 1.777568 -0.000004 45 H 0.855224 7.939975 16.897256 0.106669 1.276597 0.94563034E+01 0.96702445E+02 1.939314 1.794400 -1.205527 2.310099 0.994507 3.650931 10.397902 0.469074 1.276875 -0.710028 -0.048962 0.013616 0.001716 0.050849 -0.002663 -0.003262 -0.009575 0.021550 -0.038371 -0.019521 0.001860 0.017660 2.006547 2.543977 -0.534287 0.053680 1.826277 -0.088317 1.649385 -0.000004 46 H 1.259260 6.252668 18.442492 0.137458 1.123435 0.83380811E+01 0.81803318E+02 1.721549 1.641932 -1.000981 2.418307 0.998050 3.264202 8.812776 0.514903 1.212483 -0.726509 -0.030048 -0.018673 0.020439 0.040857 0.003398 -0.009075 -0.003995 0.023746 -0.020904 -0.012312 -0.007018 0.019330 1.741893 1.860359 0.123098 -0.360460 1.617807 -0.218512 1.747512 -0.000004 47 H 5.105282 6.111329 17.326210 0.147838 1.187460 0.91989337E+01 0.93442113E+02 1.854662 1.779192 -1.220055 2.323881 0.995495 3.482630 9.891722 0.467263 1.290445 -0.708015 0.040358 -0.016833 0.003082 0.043836 -0.007820 -0.007900 0.000016 0.021634 -0.019559 -0.011841 -0.007014 0.018854 1.864596 2.300838 -0.253646 0.002178 1.666709 -0.078705 1.626243 -0.000004 48 H 4.631593 7.791132 15.720769 0.108775 1.152188 0.81939186E+01 0.82143929E+02 1.901985 1.732602 -1.474118 2.173780 0.992124 3.996240 11.871306 0.444718 1.373844 -0.686125 0.041024 0.013309 -0.022960 0.048860 -0.000400 -0.002525 -0.010551 0.007528 -0.008728 -0.013400 0.004777 0.008623 2.010740 2.305536 0.193450 -0.612886 1.554707 -0.241723 2.171979 -0.000003 49 H 3.772720 11.442169 13.214778 0.104761 1.153474 0.82440114E+01 0.80666795E+02 1.747711 1.625985 -0.876521 2.457648 0.999001 3.364730 9.077865 0.520504 1.202613 -0.727856 0.048494 0.000389 0.011242 0.049781 0.005290 0.004266 -0.007674 0.027410 -0.031826 -0.018455 -0.001812 0.020267 1.803178 2.344138 -0.121270 0.342562 1.501506 -0.135015 1.563891 -0.000004 50 H 4.416965 0.559100 11.596796 0.131927 1.098053 0.77984434E+01 0.75241625E+02 1.687419 1.578220 -1.011168 2.404682 0.998375 3.282383 8.788814 0.530026 1.197729 -0.728719 0.024986 0.025240 -0.014980 0.038546 0.007107 0.000344 -0.005532 0.012484 -0.033415 -0.013943 -0.001241 0.015184 1.741247 1.974588 0.418103 -0.178040 1.753197 -0.295507 1.495957 -0.000004 51 H -0.510547 11.884947 11.506490 0.131049 1.193980 0.88236066E+01 0.88073960E+02 1.806521 1.697654 -1.113610 2.356357 0.996989 3.427080 9.428077 0.500981 1.224851 -0.722416 -0.037338 0.001073 -0.016816 0.040964 0.009196 0.006856 -0.002758 0.019744 -0.006055 -0.014689 -0.001479 0.016169 1.860758 2.410871 -0.158195 0.337727 1.518358 -0.157738 1.653045 -0.000004 52 H -0.010741 10.236414 13.104404 0.109575 1.341028 0.10090881E+02 0.10454429E+03 1.973969 1.830793 -1.288250 2.265578 0.994329 3.697266 10.487885 0.474629 1.245606 -0.716744 -0.042013 -0.028241 0.010160 0.051632 0.014920 0.007731 -0.008422 0.008459 -0.014882 -0.021078 0.003027 0.018051 2.037946 2.228760 0.436205 -0.273128 2.107510 -0.300988 1.777568 -0.000004 53 H 10.448289 4.702947 4.354756 0.106669 1.276596 0.94562886E+01 0.96702253E+02 1.939313 1.794399 -1.205526 2.310099 0.994507 3.650929 10.397893 0.469074 1.276875 -0.710028 -0.017874 0.047573 0.001716 0.050849 -0.004512 0.009250 0.004092 -0.020281 -0.038371 -0.019521 0.001860 0.017660 2.006545 1.925555 -0.588947 0.092700 2.444695 -0.045696 1.649384 -0.000004 54 H -0.391983 4.449038 5.899992 0.137458 1.123435 0.83380807E+01 0.81803310E+02 1.721549 1.641932 -1.000981 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8.391353 7.069547 0.950443 2.339234 0.998392 27.951371 72.230295 0.730575 0.350815 -1.150533 -0.028651 -0.000895 -0.041883 0.050753 -0.034947 -0.045346 -0.078432 0.073720 -0.087072 -0.122812 0.051037 0.071775 9.392268 14.509620 -2.029179 -1.188077 6.774627 1.361604 6.892558 0.000016 205 O 2.553180 4.711702 19.884880 -0.578731 36.220954 0.52612296E+03 0.12594097E+05 8.728472 7.061251 0.356055 2.157383 0.997619 27.865081 73.367459 0.719978 0.355392 -1.140548 0.030244 -0.008777 -0.017207 0.035886 0.046828 -0.039822 0.001768 0.012777 0.077137 -0.068870 0.006845 0.062025 10.409292 7.542222 2.218518 -2.983847 11.836084 -5.706268 11.849570 0.000002 206 O 4.599936 4.484060 19.149889 -0.545166 25.115443 0.40776310E+03 0.91581347E+04 6.640691 6.160959 0.827468 2.308915 0.998979 27.017616 68.899243 0.781244 0.349076 -1.145701 -0.015358 -0.000401 0.016046 0.022215 -0.007489 0.045827 0.075550 0.023664 -0.103673 -0.105405 0.028889 0.076516 6.757015 7.605947 -1.548466 0.274519 7.185454 -1.047529 5.479645 0.000010 207 O 3.121320 1.579740 9.652708 -0.543234 35.683975 0.48806836E+03 0.11474776E+05 8.656685 6.808379 0.217402 2.120591 0.996532 27.412318 71.709471 0.731483 0.356154 -1.139057 -0.041955 -0.004942 -0.004266 0.042460 0.054222 -0.047583 0.012460 -0.021713 0.103129 -0.089112 0.024361 0.064751 10.370007 9.437844 2.971433 -3.739188 9.802587 -5.479401 11.869588 0.000005 208 O 1.006402 1.683555 10.342545 -0.588237 35.044737 0.53424028E+03 0.12767339E+05 8.391353 7.069547 0.950443 2.339234 0.998392 27.951372 72.230297 0.730575 0.350815 -1.150533 0.028651 0.000895 -0.041883 0.050753 -0.034947 0.045346 0.078432 0.073720 -0.087071 -0.122812 0.051037 0.071775 9.392268 14.509619 -2.029178 1.188076 6.774627 -1.361604 6.892558 0.000015 209 O 1.256920 3.295815 7.342379 -0.578731 36.220898 0.52612200E+03 0.12594068E+05 8.728462 7.061245 0.356056 2.157384 0.997619 27.865068 73.367408 0.719978 0.355392 -1.140548 0.011406 -0.029354 -0.017207 0.035886 0.044982 -0.005268 0.039512 -0.029007 0.077137 -0.068870 0.006845 0.062025 10.409278 11.413644 2.560701 5.421389 7.964638 3.474658 11.849554 0.000003 210 O 1.663884 1.277050 6.607389 -0.545166 25.115439 0.40776310E+03 0.91581344E+04 6.640690 6.160959 0.827468 2.308915 0.998979 27.017608 68.899213 0.781245 0.349076 -1.145701 -0.000952 0.015333 0.016046 0.022215 -0.009448 -0.071222 -0.052301 -0.020670 -0.103674 -0.105405 0.028890 0.076515 6.757015 7.460323 -1.561338 1.067629 7.331077 -0.181225 5.479643 0.000010 211 O 4.426741 3.005633 22.195208 -0.543234 35.683991 0.48806857E+03 0.11474782E+05 8.656688 6.808382 0.217401 2.120591 0.996532 27.412317 71.709473 0.731483 0.356154 -1.139057 0.001229 0.042227 -0.004266 0.042460 0.055286 -0.016601 0.046301 0.002355 0.103129 -0.089112 0.024361 0.064751 10.370012 9.278563 2.957358 5.128911 9.961881 4.207099 11.869592 0.000005 212 O 4.137123 5.103197 22.885045 -0.588237 35.044730 0.53424010E+03 0.12767334E+05 8.391352 7.069546 0.950442 2.339234 0.998392 27.951372 72.230300 0.730575 0.350815 -1.150533 0.001631 -0.028618 -0.041883 0.050753 -0.040870 -0.074135 -0.052075 -0.060318 -0.087071 -0.122812 0.051037 0.071775 9.392268 7.190517 -2.676099 1.460921 14.093728 -1.063582 6.892558 0.000017 213 O 4.468612 2.958103 7.342379 -0.578731 36.220908 0.52612217E+03 0.12594073E+05 8.728463 7.061245 0.356057 2.157384 0.997619 27.865074 73.367423 0.719978 0.355392 -1.140548 -0.011406 0.029354 -0.017207 0.035886 0.044982 0.005268 -0.039512 -0.029007 0.077137 -0.068870 0.006845 0.062025 10.409280 11.413646 2.560702 -5.421390 7.964638 -3.474659 11.849556 0.000003 214 O 4.061648 4.976868 6.607389 -0.545166 25.115435 0.40776299E+03 0.91581313E+04 6.640689 6.160958 0.827469 2.308916 0.998979 27.017607 68.899206 0.781245 0.349076 -1.145701 0.000952 -0.015333 0.016046 0.022215 -0.009448 0.071222 0.052301 -0.020670 -0.103674 -0.105405 0.028889 0.076516 6.757014 7.460322 -1.561338 -1.067629 7.331077 0.181225 5.479643 0.000009 215 O 1.298791 3.248285 22.195208 -0.543234 35.683992 0.48806842E+03 0.11474778E+05 8.656688 6.808380 0.217401 2.120591 0.996532 27.412322 71.709489 0.731483 0.356154 -1.139057 -0.001229 -0.042227 -0.004266 0.042460 0.055286 0.016600 -0.046301 0.002355 0.103130 -0.089112 0.024361 0.064751 10.370012 9.278564 2.957358 -5.128914 9.961877 -4.207100 11.869596 0.000006 216 O 1.588409 1.150721 22.885045 -0.588237 35.044741 0.53424048E+03 0.12767345E+05 8.391354 7.069548 0.950443 2.339234 0.998392 27.951372 72.230299 0.730574 0.350815 -1.150533 -0.001631 0.028618 -0.041883 0.050753 -0.040870 0.074135 0.052075 -0.060318 -0.087071 -0.122812 0.051037 0.071775 9.392270 7.190516 -2.676096 -1.460920 14.093734 1.063581 6.892559 0.000016 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000000 The total net atomic charge of the unit cell is -0.000008 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= 204202 The rms potential error without charges in kcal/mol is= 12.35343 The rms potential error with partial charges in kcal/mol is= 1.09954 The RRMSE value at monopole order= 0.08901 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.10211 The RRMSE value at monopole order with cloud penetration is= 0.08921 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.59357 The RRMSE value at dipole order= 0.04805 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.57647 The RRMSE value at dipole order with cloud penetration= 0.04666 ****************************************************** 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.