72 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 8.573200 0.000000 0.000000 }, { 1.231257 8.484325 0.000000 }, { 0.729194 0.631010 14.303431 }] Cu 9.539790 5.860489 7.008681 0.858903 Cu 2.999243 0.200601 0.143034 0.858901 Cu 0.993861 3.254846 7.294750 0.858906 Cu 7.534408 8.914734 14.160397 0.858893 H 5.376020 3.445854 5.970252 0.124425 H 5.490027 5.044602 5.900165 0.122602 H 3.946321 2.198272 4.326788 0.131289 H 3.129872 2.987396 3.193956 0.130082 H 4.221869 6.322713 4.100794 0.127652 H 7.256388 2.687135 2.965101 0.130224 H 5.986834 3.974425 1.181463 0.124425 H 4.388286 4.091207 1.251550 0.122603 H 7.426812 5.210129 2.824928 0.131291 H 6.763125 6.131445 3.957759 0.130082 H 3.305554 5.529777 3.050922 0.127654 H 6.467635 2.004584 4.186614 0.130223 H 5.157631 5.669481 8.333179 0.124425 H 5.043624 4.070733 8.403266 0.122603 H 6.587330 6.917063 9.976643 0.131289 H 7.403779 6.127939 11.109475 0.130082 H 6.311782 2.792622 10.202637 0.127652 H 3.277263 6.428200 11.338330 0.130223 H 4.546817 5.140910 13.121968 0.124425 H 6.145365 5.024128 13.051881 0.122603 H 3.106839 3.905206 11.478503 0.131291 H 3.770526 2.983890 10.345672 0.130082 H 7.228097 3.585558 11.252509 0.127654 H 4.066016 7.110751 10.116817 0.130223 C 2.921162 4.392938 5.513973 0.598129 C 4.096979 4.278319 4.531327 0.083186 C 5.400468 4.222249 5.356635 -0.283062 C 6.615187 4.092331 4.392584 0.084621 C 7.845039 4.117948 5.319446 0.598781 C 3.972556 2.974730 3.714601 -0.292594 C 5.402128 6.539852 1.637743 0.598124 C 5.346691 5.359762 2.620389 0.083184 C 5.214977 4.061734 1.795081 -0.283062 C 5.169094 2.840948 2.759132 0.084620 C 4.967114 1.627525 1.832270 0.598776 C 6.654635 5.295678 3.437114 -0.292594 C 7.612489 4.722397 8.789458 0.598129 C 6.436672 4.837016 9.772104 0.083186 C 5.133183 4.893086 8.946796 -0.283063 C 3.918464 5.023004 9.910847 0.084621 C 2.688612 4.997387 8.983985 0.598781 C 6.561095 6.140605 10.588830 -0.292594 C 5.131523 2.575483 12.665688 0.598124 C 5.186960 3.755573 11.683042 0.083184 C 5.318674 5.053601 12.508350 -0.283062 C 5.364557 6.274387 11.544299 0.084620 C 5.566537 7.487810 12.471161 0.598776 C 3.879016 3.819657 10.866317 -0.292594 C 4.144024 5.486757 3.575858 -0.281291 C 6.483167 2.783651 3.575858 -0.288560 C 6.389627 3.628578 10.727573 -0.281291 C 4.050484 6.331684 10.727573 -0.288560 O 2.511531 5.547457 5.817205 -0.530544 O 2.453707 3.320728 5.980265 -0.530823 O 8.283690 3.037506 5.791459 -0.513303 O 8.286258 5.260933 5.611236 -0.554641 O 4.318407 7.111044 1.334510 -0.530542 O 6.530357 6.848472 1.171451 -0.530819 O 5.973358 1.038252 1.360256 -0.513299 O 3.772612 1.355032 1.540480 -0.554640 O 8.022120 3.567878 8.486226 -0.530545 O 8.079944 5.794607 8.323166 -0.530822 O 2.249961 6.077829 8.511972 -0.513303 O 2.247393 3.854402 8.692195 -0.554642 O 6.215244 2.004291 12.968921 -0.530541 O 4.003294 2.266863 13.131980 -0.530820 O 4.560293 8.077083 12.943175 -0.513301 O 6.761039 7.760303 12.762951 -0.554639 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 Cu 9.539790 5.860489 7.008681 0.858903 48.613884 0.77268276E+03 0.19642594E+05 11.595996 9.607433 1.030037 2.258511 0.996566 39.930060 96.340818 0.537853 0.447966 -1.115809 -0.012006 0.145688 -0.028499 0.148934 0.004512 0.000066 0.022150 0.169379 0.169804 -0.115951 0.056371 0.059580 13.810018 18.755456 0.366741 -0.090592 7.362546 1.142127 15.312053 0.675999 2 Cu 2.999243 0.200601 0.143034 0.858901 48.613724 0.77268077E+03 0.19642535E+05 11.595989 9.607437 1.030029 2.258510 0.996566 39.929923 96.340527 0.537852 0.447967 -1.115808 -0.142468 0.032808 0.028501 0.148949 0.028399 0.021929 -0.003116 -0.159821 0.169803 -0.115949 0.056369 0.059579 13.810000 7.701781 1.970858 1.117275 18.416186 -0.253669 15.312034 0.676030 3 Cu 0.993861 3.254846 7.294750 0.858906 48.613744 0.77268002E+03 0.19642508E+05 11.595979 9.607420 1.030038 2.258511 0.996566 39.929981 96.340601 0.537853 0.447966 -1.115808 0.012006 -0.145686 0.028499 0.148932 0.004513 0.000066 0.022151 0.169375 0.169802 -0.115949 0.056370 0.059579 13.809997 18.755426 0.366741 -0.090592 7.362536 1.142125 15.312029 0.676025 4 Cu 7.534408 8.914734 14.160397 0.858893 48.614465 0.77269441E+03 0.19642967E+05 11.596087 9.607506 1.030043 2.258510 0.996566 39.930297 96.341615 0.537851 0.447966 -1.115809 0.142465 -0.032807 -0.028501 0.148946 0.028402 0.021932 -0.003116 -0.159833 0.169815 -0.115957 0.056373 0.059584 13.810128 7.701840 1.970881 1.117288 18.416370 -0.253674 15.312176 0.676023 5 H 5.376020 3.445854 5.970252 0.124425 1.222818 0.10386950E+02 0.10858782E+03 1.889521 1.885090 -0.990616 2.405339 0.996108 3.633441 10.414560 0.456673 1.282943 -0.710191 -0.000828 -0.026035 0.012600 0.028936 0.000716 0.000470 -0.007759 -0.009389 -0.005364 -0.006888 -0.003611 0.010500 1.888163 1.651247 0.008140 -0.001603 1.864263 -0.313093 2.148977 0.000072 6 H 5.490027 5.044602 5.900165 0.122602 1.130588 0.93175824E+01 0.95239360E+02 1.817376 1.802787 -1.002752 2.399350 0.995645 3.662210 10.538106 0.458116 1.308028 -0.703488 0.003252 0.026931 0.009988 0.028907 0.000698 0.001670 0.005371 -0.009411 -0.010561 -0.006338 -0.002613 0.008951 1.826752 1.596337 0.057319 0.055060 1.814060 0.374648 2.069861 0.000063 7 H 3.946321 2.198272 4.326788 0.131289 1.146112 0.93166615E+01 0.93861408E+02 1.736552 1.726512 -0.991343 2.407712 0.996858 3.411613 9.296860 0.506722 1.199803 -0.729305 -0.000563 -0.022309 0.017433 0.028318 0.000929 0.001594 -0.005872 -0.015280 -0.009135 -0.007626 -0.003906 0.011532 1.730129 1.482427 0.042378 -0.084047 1.925905 -0.260125 1.782054 0.000244 8 H 3.129872 2.987396 3.193956 0.130082 1.118430 0.90635728E+01 0.90968738E+02 1.726421 1.716869 -1.001820 2.401179 0.996804 3.446833 9.471305 0.500389 1.219568 -0.724067 -0.025441 0.000193 -0.016552 0.030352 -0.001566 0.004136 -0.002758 0.015621 -0.014628 -0.008067 -0.003529 0.011596 1.720568 1.962803 0.023440 0.232846 1.486721 0.099913 1.712180 0.000179 9 H 4.221869 6.322713 4.100794 0.127652 1.147212 0.93476257E+01 0.94317326E+02 1.740229 1.731458 -0.980298 2.410713 0.996850 3.442397 9.409347 0.504734 1.202690 -0.728358 0.002836 0.024968 0.016341 0.029975 0.002033 0.002337 0.005272 -0.015843 -0.011660 -0.007608 -0.004445 0.012054 1.731450 1.481911 0.029433 -0.049187 1.986420 0.243169 1.726018 0.000212 10 H 7.256388 2.687135 2.965101 0.130224 1.154731 0.93459833E+01 0.94227917E+02 1.745594 1.729754 -0.951374 2.426220 0.997278 3.410233 9.295676 0.506030 1.200535 -0.729216 0.021738 -0.001868 -0.018303 0.028479 -0.000611 -0.005524 -0.001095 0.013457 -0.008012 -0.006462 -0.003938 0.010400 1.739451 1.954454 -0.082570 -0.272761 1.510859 0.113320 1.753040 0.000271 11 H 5.986834 3.974425 1.181463 0.124425 1.222813 0.10386897E+02 0.10858712E+03 1.889517 1.885086 -0.990615 2.405340 0.996108 3.633430 10.414522 0.456673 1.282945 -0.710191 0.025885 -0.002920 -0.012601 0.028936 -0.000648 -0.007611 0.001580 0.009409 -0.005364 -0.006888 -0.003612 0.010500 1.888159 1.862179 -0.022472 -0.310077 1.653323 0.043379 2.148974 0.000076 12 H 4.388286 4.091207 1.251550 0.122603 1.130587 0.93175648E+01 0.95239133E+02 1.817375 1.802786 -1.002754 2.399350 0.995645 3.662204 10.538085 0.458117 1.308028 -0.703488 -0.027119 0.000649 -0.009988 0.028907 -0.000668 0.005556 0.000881 0.009420 -0.010561 -0.006339 -0.002613 0.008951 1.826751 1.825861 0.024010 0.378671 1.584532 0.000683 2.069859 0.000066 13 H 7.426812 5.210129 2.824928 0.131291 1.146110 0.93166379E+01 0.93861092E+02 1.736548 1.726508 -0.991341 2.407712 0.996858 3.411609 9.296839 0.506723 1.199801 -0.729305 0.022159 -0.002646 -0.017433 0.028318 -0.001281 -0.005582 0.002421 0.015177 -0.009134 -0.007626 -0.003906 0.011532 1.730125 1.928800 -0.022401 -0.269498 1.479525 -0.045817 1.782050 0.000247 14 H 6.763125 6.131445 3.957759 0.130082 1.118428 0.90635550E+01 0.90968528E+02 1.726420 1.716868 -1.001820 2.401180 0.996804 3.446831 9.471302 0.500388 1.219569 -0.724067 0.003463 0.025205 0.016552 0.030352 0.000719 -0.002135 0.004489 -0.015867 -0.014629 -0.008067 -0.003529 0.011596 1.720567 1.503203 0.090138 0.132318 1.946320 0.216083 1.712180 0.000177 15 H 3.305554 5.529777 3.050922 0.127654 1.147211 0.93476073E+01 0.94317085E+02 1.740226 1.731455 -0.980294 2.410715 0.996850 3.442394 9.409333 0.504735 1.202688 -0.728359 -0.025117 0.000779 -0.016341 0.029975 -0.000302 0.005553 0.001556 0.016345 -0.011659 -0.007609 -0.004445 0.012054 1.731447 1.984377 -0.043487 0.233584 1.483949 -0.083600 1.726015 0.000215 16 H 6.467635 2.004584 4.186614 0.130223 1.154731 0.93459857E+01 0.94227964E+02 1.745595 1.729756 -0.951375 2.426220 0.997278 3.410234 9.295685 0.506029 1.200537 -0.729216 -0.001274 -0.021780 0.018303 0.028478 0.001327 -0.001877 -0.005310 -0.013249 -0.008013 -0.006462 -0.003938 0.010400 1.739453 1.496539 -0.016117 0.072973 1.968777 -0.286208 1.753041 0.000268 17 H 5.157631 5.669481 8.333179 0.124425 1.222819 0.10386955E+02 0.10858788E+03 1.889522 1.885091 -0.990617 2.405339 0.996108 3.633442 10.414564 0.456673 1.282944 -0.710191 0.000828 0.026035 -0.012600 0.028936 0.000716 0.000470 -0.007759 -0.009389 -0.005364 -0.006888 -0.003611 0.010499 1.888163 1.651247 0.008140 -0.001603 1.864264 -0.313093 2.148978 0.000072 18 H 5.043624 4.070733 8.403266 0.122603 1.130588 0.93175783E+01 0.95239309E+02 1.817376 1.802787 -1.002752 2.399351 0.995645 3.662209 10.538103 0.458117 1.308028 -0.703488 -0.003252 -0.026931 -0.009988 0.028907 0.000698 0.001670 0.005371 -0.009411 -0.010561 -0.006338 -0.002613 0.008951 1.826752 1.596336 0.057319 0.055060 1.814060 0.374648 2.069860 0.000064 19 H 6.587330 6.917063 9.976643 0.131289 1.146114 0.93166799E+01 0.93861647E+02 1.736554 1.726514 -0.991344 2.407711 0.996858 3.411616 9.296873 0.506721 1.199804 -0.729305 0.000563 0.022309 -0.017433 0.028318 0.000929 0.001594 -0.005872 -0.015280 -0.009135 -0.007626 -0.003906 0.011532 1.730131 1.482429 0.042378 -0.084047 1.925908 -0.260126 1.782057 0.000244 20 H 7.403779 6.127939 11.109475 0.130082 1.118430 0.90635746E+01 0.90968766E+02 1.726421 1.716869 -1.001821 2.401179 0.996804 3.446834 9.471310 0.500388 1.219568 -0.724067 0.025441 -0.000193 0.016552 0.030352 -0.001566 0.004136 -0.002758 0.015621 -0.014628 -0.008067 -0.003529 0.011596 1.720569 1.962804 0.023440 0.232846 1.486721 0.099913 1.712181 0.000179 21 H 6.311782 2.792622 10.202637 0.127652 1.147212 0.93476199E+01 0.94317254E+02 1.740229 1.731457 -0.980298 2.410713 0.996850 3.442396 9.409344 0.504734 1.202690 -0.728358 -0.002836 -0.024968 -0.016341 0.029975 0.002033 0.002337 0.005272 -0.015843 -0.011660 -0.007608 -0.004445 0.012053 1.731450 1.481911 0.029432 -0.049187 1.986420 0.243169 1.726018 0.000213 22 H 3.277263 6.428200 11.338330 0.130223 1.154733 0.93460090E+01 0.94228248E+02 1.745596 1.729757 -0.951376 2.426219 0.997278 3.410238 9.295695 0.506030 1.200536 -0.729216 -0.021738 0.001868 0.018303 0.028478 -0.000611 -0.005524 -0.001095 0.013457 -0.008013 -0.006462 -0.003938 0.010400 1.739454 1.954457 -0.082570 -0.272762 1.510862 0.113320 1.753043 0.000271 23 H 4.546817 5.140910 13.121968 0.124425 1.222817 0.10386940E+02 0.10858769E+03 1.889521 1.885090 -0.990620 2.405338 0.996108 3.633437 10.414550 0.456673 1.282945 -0.710191 -0.025884 0.002920 0.012601 0.028936 -0.000648 -0.007611 0.001580 0.009409 -0.005364 -0.006888 -0.003612 0.010500 1.888163 1.862183 -0.022472 -0.310078 1.653327 0.043379 2.148979 0.000076 24 H 6.145365 5.024128 13.051881 0.122603 1.130586 0.93175643E+01 0.95239131E+02 1.817375 1.802786 -1.002754 2.399350 0.995645 3.662204 10.538087 0.458116 1.308028 -0.703488 0.027119 -0.000649 0.009988 0.028907 -0.000668 0.005556 0.000881 0.009420 -0.010561 -0.006339 -0.002613 0.008951 1.826751 1.825861 0.024010 0.378672 1.584533 0.000683 2.069859 0.000066 25 H 3.106839 3.905206 11.478503 0.131291 1.146110 0.93166334E+01 0.93861032E+02 1.736548 1.726507 -0.991340 2.407713 0.996858 3.411608 9.296835 0.506723 1.199801 -0.729305 -0.022159 0.002646 0.017433 0.028318 -0.001281 -0.005582 0.002421 0.015177 -0.009134 -0.007626 -0.003906 0.011532 1.730124 1.928800 -0.022401 -0.269498 1.479525 -0.045817 1.782049 0.000247 26 H 3.770526 2.983890 10.345672 0.130082 1.118429 0.90635668E+01 0.90968680E+02 1.726421 1.716869 -1.001821 2.401179 0.996804 3.446833 9.471311 0.500388 1.219570 -0.724067 -0.003463 -0.025205 -0.016552 0.030352 0.000719 -0.002135 0.004489 -0.015867 -0.014629 -0.008067 -0.003529 0.011596 1.720569 1.503204 0.090138 0.132319 1.946322 0.216083 1.712181 0.000177 27 H 7.228097 3.585558 11.252509 0.127654 1.147210 0.93475970E+01 0.94316954E+02 1.740225 1.731454 -0.980294 2.410715 0.996850 3.442392 9.409326 0.504735 1.202688 -0.728359 0.025117 -0.000779 0.016341 0.029975 -0.000302 0.005553 0.001556 0.016345 -0.011659 -0.007609 -0.004445 0.012054 1.731446 1.984376 -0.043487 0.233584 1.483948 -0.083600 1.726014 0.000215 28 H 4.066016 7.110751 10.116817 0.130223 1.154729 0.93459732E+01 0.94227812E+02 1.745595 1.729755 -0.951373 2.426221 0.997278 3.410232 9.295680 0.506029 1.200538 -0.729215 0.001274 0.021781 -0.018303 0.028478 0.001327 -0.001877 -0.005310 -0.013249 -0.008013 -0.006462 -0.003938 0.010400 1.739452 1.496539 -0.016117 0.072972 1.968777 -0.286208 1.753040 0.000267 29 C 2.921162 4.392938 5.513973 0.598129 21.199100 0.25661305E+03 0.53491557E+04 7.216392 5.753176 -0.144241 2.026927 0.998162 22.060246 62.003704 0.607480 0.483691 -1.013373 -0.051534 0.003555 0.034355 0.062037 0.009893 0.118080 0.004683 0.032540 0.106830 -0.102788 -0.034364 0.137152 8.410995 10.308709 -0.470910 -5.041465 6.501335 0.364772 8.422940 0.000232 30 C 4.096979 4.278319 4.531327 0.083186 29.026833 0.41488021E+03 0.96149304E+04 8.684623 7.136258 -0.380309 1.915069 0.997078 26.065858 73.759562 0.574160 0.460309 -1.040622 0.073764 -0.008933 -0.053917 0.091803 0.000718 0.015352 -0.001663 -0.022297 -0.031380 -0.023782 0.007298 0.016485 10.301131 11.431311 -0.184383 -3.233667 7.731759 0.337468 11.740323 0.016164 31 C 5.400468 4.222249 5.356635 -0.283062 27.105272 0.47587314E+03 0.11498648E+05 7.884237 7.229123 -0.239017 1.906173 0.995892 31.002713 91.790032 0.615516 0.411824 -1.062032 -0.002594 -0.001954 -0.085326 0.085388 0.001318 0.002815 0.000144 -0.013052 0.020398 -0.010507 0.003215 0.007291 8.497497 10.187175 -0.067034 0.239360 5.611718 0.315149 9.693598 0.000365 32 C 6.615187 4.092331 4.392584 0.084621 29.508432 0.42349067E+03 0.98576593E+04 8.730427 7.165049 -0.399563 1.908854 0.996986 26.103181 73.847442 0.578829 0.454596 -1.044655 -0.079387 0.003306 -0.050683 0.094244 0.001613 -0.018228 0.001669 -0.023762 -0.020666 -0.026037 0.010580 0.015457 10.389672 11.640830 0.464020 3.559906 7.782648 0.352332 11.745539 0.016479 33 C 7.845039 4.117948 5.319446 0.598781 21.163098 0.25516883E+03 0.53081109E+04 7.180069 5.718083 -0.145948 2.024143 0.998497 22.040100 61.752522 0.612758 0.480512 -1.015703 0.053673 0.006001 0.032664 0.063117 -0.009531 -0.119999 0.003882 0.039241 0.101502 -0.103055 -0.036699 0.139754 8.377253 10.652853 0.131856 4.940751 6.480277 -0.031048 7.998630 0.000431 34 C 3.972556 2.974730 3.714601 -0.292594 27.990042 0.48134738E+03 0.11652822E+05 8.075186 7.300191 -0.372061 1.854763 0.997661 31.254391 92.326709 0.609386 0.415185 -1.060914 0.051277 0.045680 -0.007147 0.069044 0.014393 -0.000705 -0.001105 -0.001626 -0.051678 -0.017272 -0.005798 0.023070 8.744040 7.892308 -0.031256 -1.726331 8.451563 2.337632 9.888250 0.003235 35 C 5.402128 6.539852 1.637743 0.598124 21.199114 0.25661342E+03 0.53491622E+04 7.216378 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5.169094 2.840948 2.759132 0.084620 29.508426 0.42349060E+03 0.98576564E+04 8.730422 7.165046 -0.399561 1.908855 0.996986 26.103171 73.847387 0.578830 0.454596 -1.044655 0.008129 0.079038 0.050684 0.094244 -0.001831 -0.000966 -0.018279 0.023698 -0.020666 -0.026037 0.010580 0.015457 10.389665 7.994128 0.993234 0.859945 11.429336 3.472401 11.745531 0.016478 39 C 4.967114 1.627525 1.832270 0.598776 21.163128 0.25516919E+03 0.53081185E+04 7.180066 5.718080 -0.145937 2.024146 0.998497 22.040105 61.752470 0.612760 0.480511 -1.015704 -0.013648 -0.052255 -0.032663 0.063117 -0.003561 -0.013393 -0.119314 -0.043040 0.101501 -0.103056 -0.036699 0.139755 8.377251 6.603819 0.719458 0.678849 10.529299 4.893992 7.998634 0.000428 40 C 6.654635 5.295678 3.437114 -0.292594 27.990055 0.48134752E+03 0.11652827E+05 8.075189 7.300193 -0.372061 1.854763 0.997661 31.254399 92.326736 0.609386 0.415185 -1.060914 -0.052571 -0.044184 0.007147 0.069043 0.013568 -0.001195 -0.000539 0.009742 -0.051677 -0.017272 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0.49348125E+03 0.11611434E+05 7.722162 6.839736 0.447877 2.189477 0.998721 27.303615 71.000890 0.732237 0.355500 -1.141802 0.009457 -0.018213 -0.009310 0.022535 -0.043247 0.034064 0.036589 -0.000866 0.013788 -0.076374 0.034917 0.041457 8.400035 9.687460 -2.293264 -3.494485 7.378472 1.716741 8.134174 0.059357 58 O 2.453707 3.320728 5.980265 -0.530823 30.657673 0.49371211E+03 0.11623235E+05 7.765236 6.845463 0.384938 2.168318 0.998760 27.359104 71.264978 0.730953 0.355929 -1.140966 0.004689 0.015345 -0.016291 0.022866 0.047170 0.025859 -0.029665 0.015566 0.058106 -0.074065 0.035839 0.038226 8.496210 10.187619 1.742401 -3.985776 6.728251 -1.228350 8.572761 0.060460 59 O 8.283690 3.037506 5.791459 -0.513303 28.687703 0.46213542E+03 0.10695176E+05 7.382347 6.602268 0.457136 2.197940 0.998956 26.885485 69.299585 0.748237 0.353711 -1.143431 0.003066 0.015857 -0.015524 0.022402 -0.042038 -0.019206 -0.028042 0.021280 0.064232 -0.067082 0.031419 0.035663 7.931258 8.977064 -1.640718 3.302672 6.964325 -1.117523 7.852384 0.067082 60 O 8.286258 5.260933 5.611236 -0.554641 32.956058 0.53432672E+03 0.12821704E+05 8.150426 7.122199 0.300310 2.130495 0.998516 27.883071 73.161965 0.716993 0.356002 -1.141690 -0.007461 -0.016866 -0.021610 0.028410 0.042176 -0.046076 0.038738 -0.003301 0.019900 -0.084965 0.037595 0.047370 8.986554 10.585894 2.681690 4.065921 7.490631 1.861598 8.883136 0.055091 61 O 4.318407 7.111044 1.334510 -0.530542 30.481943 0.49347719E+03 0.11611314E+05 7.722129 6.839710 0.447877 2.189479 0.998721 27.303505 71.000515 0.732238 0.355500 -1.141802 0.016662 -0.011973 0.009311 0.022532 -0.041588 0.041104 0.028458 -0.023755 0.013784 -0.076378 0.034918 0.041460 8.399995 6.774199 -1.870481 1.197074 10.291647 -3.704786 8.134138 0.059360 62 O 6.530357 6.848472 1.171451 -0.530819 30.657523 0.49370904E+03 0.11623145E+05 7.765213 6.845444 0.384935 2.168318 0.998760 27.359025 71.264723 0.730954 0.355929 -1.140966 -0.015856 -0.002437 0.016291 0.022864 0.047438 -0.025645 0.029854 0.011894 0.058108 -0.074069 0.035841 0.038228 8.496183 7.294874 2.162187 -1.788036 9.620940 -3.768030 8.572735 0.060469 63 O 5.973358 1.038252 1.360256 -0.513299 28.687571 0.46213258E+03 0.10695093E+05 7.382328 6.602250 0.457132 2.197940 0.998956 26.885394 69.299300 0.748237 0.353711 -1.143430 -0.016129 -0.000758 0.015524 0.022399 -0.037281 -0.030512 -0.014981 -0.044302 0.064234 -0.067085 0.031420 0.035665 7.931237 6.539437 -1.286963 -0.631619 9.401903 3.428923 7.852372 0.067089 64 O 3.772612 1.355032 1.540480 -0.554640 32.955853 0.53432265E+03 0.12821581E+05 8.150392 7.122172 0.300307 2.130496 0.998516 27.882981 73.161640 0.716994 0.356002 -1.141690 0.017758 0.004962 0.021613 0.028409 0.039968 0.031721 -0.051164 0.027146 0.019895 -0.084969 0.037599 0.047370 8.986512 8.316729 3.010972 2.426222 9.759714 3.756390 8.883095 0.055091 65 O 8.022120 3.567878 8.486226 -0.530545 30.482157 0.49348142E+03 0.11611439E+05 7.722161 6.839735 0.447877 2.189477 0.998721 27.303628 71.000917 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0.53432722E+03 0.12821719E+05 8.150430 7.122202 0.300307 2.130494 0.998516 27.883086 73.162012 0.716993 0.356002 -1.141690 0.007461 0.016867 0.021610 0.028411 0.042176 -0.046076 0.038738 -0.003301 0.019900 -0.084965 0.037596 0.047369 8.986557 10.585899 2.681691 4.065923 7.490634 1.861599 8.883140 0.055087 69 O 6.215244 2.004291 12.968921 -0.530541 30.482050 0.49347907E+03 0.11611370E+05 7.722147 6.839723 0.447873 2.189477 0.998721 27.303551 71.000685 0.732237 0.355500 -1.141802 -0.016663 0.011974 -0.009312 0.022533 -0.041587 0.041104 0.028458 -0.023756 0.013787 -0.076377 0.034919 0.041459 8.400019 6.774211 -1.870486 1.197077 10.291684 -3.704804 8.134161 0.059359 70 O 4.003294 2.266863 13.131980 -0.530820 30.657396 0.49370678E+03 0.11623077E+05 7.765189 6.845426 0.384938 2.168320 0.998760 27.358981 71.264538 0.730955 0.355929 -1.140966 0.015855 0.002436 -0.016290 0.022862 0.047439 -0.025646 0.029854 0.011896 0.058106 -0.074069 0.035841 0.038228 8.496152 7.294856 2.162177 -1.788029 9.620901 -3.768007 8.572700 0.060470 71 O 4.560293 8.077083 12.943175 -0.513301 28.687522 0.46213179E+03 0.10695070E+05 7.382320 6.602246 0.457134 2.197942 0.998956 26.885368 69.299214 0.748238 0.353711 -1.143430 0.016129 0.000760 -0.015523 0.022398 -0.037282 -0.030513 -0.014981 -0.044301 0.064234 -0.067086 0.031420 0.035666 7.931227 6.539433 -1.286964 -0.631620 9.401889 3.428914 7.852360 0.067090 72 O 6.761039 7.760303 12.762951 -0.554639 32.956005 0.53432536E+03 0.12821664E+05 8.150420 7.122191 0.300303 2.130494 0.998516 27.883035 73.161858 0.716993 0.356002 -1.141689 -0.017760 -0.004962 -0.021613 0.028411 0.039968 0.031721 -0.051164 0.027144 0.019898 -0.084969 0.037597 0.047371 8.986547 8.316754 3.010988 2.426235 9.759755 3.756413 8.883132 0.055090 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 3.837099 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= 26302 The rms potential error without charges in kcal/mol is= 3.71391 The rms potential error with partial charges in kcal/mol is= 0.56197 The RRMSE value at monopole order= 0.15132 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.56350 The RRMSE value at monopole order with cloud penetration is= 0.15173 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.35478 The RRMSE value at dipole order= 0.09553 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.36423 The RRMSE value at dipole order with cloud penetration= 0.09807 ****************************************************** 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.