136 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 9.382500 0.000000 0.000000 }, { -4.137503 8.748212 0.000000 }, { 0.000000 0.000000 21.693900 }] La -0.351318 3.164053 21.507983 1.843933 La 0.905065 5.584159 10.661033 1.843934 La 5.596315 5.584159 0.185917 1.843935 La 4.339932 3.164053 11.032867 1.843933 Cu 3.004948 2.700923 18.572148 0.329071 Cu -2.451201 6.047289 7.725198 0.329076 Cu 2.240049 6.047289 3.121752 0.329075 Cu 7.696198 2.700923 13.968702 0.329073 H 5.740262 1.809130 18.363886 0.079254 H 7.062028 0.063862 19.008195 0.135763 H 1.964099 7.023939 20.157972 0.123271 H 2.628834 0.242325 20.118923 0.105288 H 5.861253 5.024973 14.211674 0.097979 H 4.978547 6.310085 15.884274 0.127325 H 5.608224 5.919040 18.094882 0.129448 H -1.395101 2.995388 16.765046 0.098623 H 4.195985 6.939082 7.516936 0.079255 H 2.874219 8.684350 8.161245 0.135763 H 7.972148 1.724273 9.311022 0.123272 H -2.075087 8.505887 9.271973 0.105289 H 4.074994 3.723239 3.364724 0.097979 H 4.957700 2.438127 5.037324 0.127319 H 4.328023 2.829172 7.247932 0.129448 H 1.948848 5.752824 5.918096 0.098622 H -0.495265 6.939082 3.330014 0.079256 H -1.817031 8.684350 2.685705 0.135764 H 3.280898 1.724273 1.535928 0.123273 H 2.616163 8.505887 1.574977 0.105291 H -0.616256 3.723239 7.482226 0.097979 H 0.266450 2.438127 5.809626 0.127316 H -0.363227 2.829172 3.599018 0.129448 H -2.742402 5.752824 4.928854 0.098622 H 1.049012 1.809130 14.176964 0.079257 H 2.370778 0.063862 13.532655 0.135767 H -2.727151 7.023939 12.382878 0.123274 H 7.320084 0.242325 12.421927 0.105292 H 1.170003 5.024973 18.329176 0.097978 H 0.287297 6.310085 16.656576 0.127320 H 0.916974 5.919040 14.445968 0.129448 H 3.296149 2.995388 15.775804 0.098622 C 5.359270 1.118896 18.856989 0.073062 C 6.156949 0.069111 19.220795 -0.104101 C 1.451528 7.760539 19.916302 -0.054640 C 0.105565 7.819152 20.243446 -0.072896 C 3.524355 0.189836 19.872480 0.056823 C -0.570352 6.679260 20.966720 0.626073 C 6.117609 4.857882 15.090494 0.098436 C 5.585591 5.635598 16.088196 -0.123069 C 5.961506 5.408145 17.403714 -0.046597 C 6.874957 4.401225 17.661655 -0.061446 C 7.365948 3.664626 16.591712 0.025586 C 7.389434 4.065294 19.024899 0.604844 C 2.753204 4.171147 20.957392 0.486956 C 5.158939 8.678226 20.918560 0.489097 C 4.576977 7.629316 8.010039 0.073064 C 3.779298 8.679101 8.373845 -0.104101 C 8.484719 0.987673 9.069352 -0.054639 C 0.448182 0.929060 9.396496 -0.072898 C -2.970608 8.558376 9.025530 0.056824 C 1.124099 2.068952 10.119770 0.626074 C 3.818638 3.890330 4.243544 0.098438 C 4.350656 3.112614 5.241246 -0.123067 C 3.974741 3.340067 6.556764 -0.046598 C 3.061290 4.346987 6.814705 -0.061447 C 2.570299 5.083586 5.744762 0.025587 C 2.546813 4.682918 8.177949 0.604845 C -2.199457 4.577065 10.110442 0.486956 C 4.777308 0.069986 10.071610 0.489097 C -0.114273 7.629316 2.836911 0.073064 C -0.911952 8.679101 2.473105 -0.104097 C 3.793469 0.987673 1.777598 -0.054638 C 5.139432 0.929060 1.450454 -0.072893 C 1.720642 8.558376 1.821420 0.056826 C 5.815349 2.068952 0.727180 0.626073 C -0.872612 3.890330 6.603406 0.098436 C -0.340594 3.112614 5.605704 -0.123066 C -0.716509 3.340067 4.290186 -0.046599 C -1.629960 4.346987 4.032245 -0.061448 C -2.120951 5.083586 5.102188 0.025589 C -2.144437 4.682918 2.669001 0.604844 C 2.491793 4.577065 0.736508 0.486958 C 0.086058 0.069986 0.775340 0.489098 C 0.668020 1.118896 13.683861 0.073067 C 1.465699 0.069111 13.320055 -0.104100 C -3.239722 7.760539 12.624548 -0.054639 C 4.796815 7.819152 12.297404 -0.072896 C 8.215605 0.189836 12.668370 0.056826 C 4.120898 6.679260 11.574130 0.626073 C 1.426359 4.857882 17.450356 0.098437 C 0.894341 5.635598 16.452654 -0.123068 C 1.270256 5.408145 15.137136 -0.046599 C 2.183707 4.401225 14.879195 -0.061450 C 2.674698 3.664626 15.949138 0.025587 C 2.698184 4.065294 13.515951 0.604844 C -1.938046 4.171147 11.583458 0.486957 C 0.467689 8.678226 11.622290 0.489097 N 4.056998 1.208128 19.171116 -0.189461 N 6.988180 3.870209 15.325439 -0.179452 N -3.503251 7.540084 8.324166 -0.189461 N 2.948067 4.878003 4.478489 -0.179452 N 1.187999 7.540084 2.522784 -0.189460 N -1.743183 4.878003 6.368461 -0.179453 N 8.748248 1.208128 13.369734 -0.189461 N 2.296930 3.870209 17.215411 -0.179452 O 0.046512 5.589233 20.982123 -0.623683 O -1.690852 6.897965 21.473707 -0.620861 O -0.988217 3.331319 19.093669 -0.567354 O 6.809030 4.530699 20.037571 -0.649230 O 1.949060 3.340067 20.454744 -0.533322 O 3.733810 4.684668 20.383805 -0.553419 O 0.011273 0.985923 20.259065 -0.568303 O 4.945550 7.530461 20.465591 -0.583014 O 0.507235 3.158979 10.135173 -0.623682 O 2.244599 1.850247 10.626757 -0.620858 O 1.541964 5.416893 8.246719 -0.567353 O 3.127217 4.217513 9.190621 -0.649229 O -1.395313 5.408145 9.607794 -0.533323 O 6.202437 4.063544 9.536855 -0.553420 O 0.542474 7.762289 9.412115 -0.568302 O 4.990697 1.217751 9.618641 -0.583012 O 5.198485 3.158979 0.711777 -0.623684 O 6.935849 1.850247 0.220193 -0.620858 O 6.233214 5.416893 2.600231 -0.567354 O -1.564033 4.217513 1.656329 -0.649229 O 3.295937 5.408145 1.239156 -0.533322 O 1.511187 4.063544 1.310095 -0.553420 O 5.233724 7.762289 1.434835 -0.568304 O 0.299447 1.217751 1.228309 -0.583014 O 4.737762 5.589233 11.558727 -0.623680 O 3.000398 6.897965 11.067143 -0.620857 O 3.703033 3.331319 13.447181 -0.567355 O 2.117780 4.530699 12.503279 -0.649229 O 6.640310 3.340067 12.086106 -0.533322 O -0.957440 4.684668 12.157045 -0.553419 O 4.702523 0.985923 12.281785 -0.568303 O 0.254300 7.530461 12.075259 -0.583013 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 La -0.351318 3.164053 21.507983 1.843933 220.794088 0.58440083E+04 0.24051621E+06 28.246403 24.289761 1.074430 1.925250 0.999454 108.547282 308.063638 0.393102 0.378588 -1.192067 0.013126 -0.013477 0.012803 0.022757 0.039842 -0.033012 0.017299 0.001986 0.298114 -0.096017 -0.010889 0.106906 32.142979 35.590239 3.709825 -0.945799 36.681918 -1.140149 24.156780 0.000426 2 La 0.905065 5.584159 10.661033 1.843934 220.794190 0.58440106E+04 0.24051630E+06 28.246396 24.289752 1.074430 1.925250 0.999454 108.547278 308.063499 0.393103 0.378588 -1.192068 -0.013129 0.013478 0.012812 0.022763 0.039842 0.033009 -0.017300 0.001976 0.298130 -0.096019 -0.010891 0.106910 32.142972 35.590234 3.709831 0.945801 36.681903 1.140166 24.156780 0.000430 3 La 5.596315 5.584159 0.185917 1.843935 220.794363 0.58440158E+04 0.24051656E+06 28.246400 24.289754 1.074438 1.925252 0.999454 108.547398 308.063821 0.393103 0.378587 -1.192068 -0.013127 0.013481 -0.012812 0.022764 0.039836 -0.033010 0.017304 0.001998 0.298136 -0.096015 -0.010898 0.106913 32.142978 35.590246 3.709819 -0.945817 36.681915 -1.140159 24.156774 0.000415 4 La 4.339932 3.164053 11.032867 1.843933 220.793509 0.58439888E+04 0.24051525E+06 28.246383 24.289743 1.074381 1.925238 0.999454 108.547205 308.063515 0.393102 0.378589 -1.192066 0.013130 -0.013478 -0.012806 0.022760 0.039847 0.033006 -0.017300 0.001980 0.298111 -0.096020 -0.010882 0.106903 32.142958 35.590217 3.709814 0.945807 36.681893 1.140144 24.156763 0.000468 5 Cu 3.004948 2.700923 18.572148 0.329071 93.193908 0.17609782E+04 0.55420795E+05 18.176896 14.918961 0.677549 2.016705 0.998750 52.802675 145.294948 0.410613 0.473974 -1.091891 -0.070307 0.066373 0.158321 0.185511 0.039642 -0.010740 -0.030092 0.087131 -0.071107 -0.063197 -0.012177 0.075374 21.090568 16.225610 -8.250410 6.091520 22.564622 -8.550382 24.481472 0.000040 6 Cu -2.451201 6.047289 7.725198 0.329076 93.193186 0.17609625E+04 0.55420163E+05 18.176785 14.918878 0.677557 2.016709 0.998750 52.802537 145.294264 0.410615 0.473973 -1.091892 0.070309 -0.066372 0.158321 0.185511 0.039643 0.010740 0.030090 0.087132 -0.071107 -0.063196 -0.012179 0.075375 21.090431 16.225503 -8.250345 -6.091470 22.564469 8.550313 24.481319 0.000034 7 Cu 2.240049 6.047289 3.121752 0.329075 93.195621 0.17610150E+04 0.55422225E+05 18.177052 14.919066 0.677583 2.016709 0.998750 52.803350 145.297028 0.410614 0.473971 -1.091893 0.070314 -0.066381 -0.158338 0.185530 0.039630 -0.010731 -0.030106 0.087122 -0.071110 -0.063205 -0.012158 0.075362 21.090769 16.225748 -8.250503 6.091598 22.564839 -8.550495 24.481721 0.000017 8 Cu 7.696198 2.700923 13.968702 0.329073 93.195549 0.17610131E+04 0.55422168E+05 18.177080 14.919088 0.677577 2.016708 0.998750 52.803208 145.296787 0.410612 0.473973 -1.091892 -0.070310 0.066379 -0.158330 0.185521 0.039633 0.010735 0.030101 0.087127 -0.071105 -0.063202 -0.012164 0.075366 21.090802 16.225779 -8.250525 -6.091608 22.564891 8.550510 24.481737 0.000056 9 H 5.740262 1.809130 18.363886 0.079254 1.176673 0.85447669E+01 0.86198091E+02 1.905129 1.754404 -1.241696 2.275630 0.993837 3.929915 11.549984 0.449489 1.350797 -0.691956 0.025544 0.029174 -0.018678 0.043041 0.001307 -0.009620 -0.006486 0.011630 -0.009147 -0.012172 -0.002039 0.014210 1.969622 1.739484 0.416507 -0.273677 2.331508 -0.589414 1.837873 0.000001 10 H 7.062028 0.063862 19.008195 0.135763 1.048489 0.76319823E+01 0.74252097E+02 1.726207 1.634154 -1.056439 2.395239 0.997363 3.405420 9.576411 0.479794 1.312139 -0.702573 0.039333 0.000744 -0.004102 0.039553 -0.002275 -0.009189 -0.008297 0.004583 -0.018723 -0.015597 0.004562 0.011034 1.750010 2.372962 -0.012468 -0.154972 1.445343 -0.019733 1.431727 -0.000001 11 H 1.964099 7.023939 20.157972 0.123271 0.892956 0.63805699E+01 0.60217070E+02 1.628376 1.552387 -1.128713 2.357030 0.995886 3.612784 10.486467 0.458220 1.416353 -0.679454 0.024820 -0.028721 0.011566 0.039682 -0.008300 -0.001415 -0.004415 -0.000869 -0.012359 -0.009484 -0.001245 0.010729 1.655603 1.625483 -0.342368 0.103092 1.955175 -0.166852 1.386153 -0.000005 12 H 2.628834 0.242325 20.118923 0.105288 1.019706 0.75007907E+01 0.73685668E+02 1.771743 1.676149 -1.297747 2.265662 0.994026 3.842711 11.367258 0.443895 1.404589 -0.681101 -0.043860 0.002258 0.014139 0.046138 0.000022 -0.004358 0.000412 0.009008 -0.024386 -0.009217 -0.000421 0.009638 1.797224 2.401693 -0.057595 -0.269239 1.525347 -0.040979 1.464632 -0.000004 13 H 5.861253 5.024973 14.211674 0.097979 0.991368 0.68831098E+01 0.66148028E+02 1.735755 1.601848 -1.243969 2.287844 0.994622 3.789929 11.070846 0.455916 1.397943 -0.682244 -0.012737 0.009307 -0.042696 0.045517 -0.012031 0.001989 -0.002508 0.001790 0.022977 -0.015904 0.004776 0.011128 1.806869 1.493219 -0.087198 0.270236 1.443505 -0.225449 2.483884 0.000003 14 H 4.978547 6.310085 15.884274 0.127325 0.988386 0.71328503E+01 0.67491745E+02 1.597081 1.532435 -0.746563 2.536372 0.999849 3.162606 8.463526 0.524308 1.234617 -0.721180 -0.025809 0.029022 -0.004477 0.039096 -0.016841 0.001200 0.002895 -0.006965 0.019026 -0.020651 0.006339 0.014312 1.602087 1.663509 -0.386376 0.139072 1.720984 -0.167408 1.421767 0.000005 15 H 5.608224 5.919040 18.094882 0.129448 0.973112 0.69084315E+01 0.65918029E+02 1.673092 1.576745 -1.046858 2.398804 0.997505 3.450380 9.781608 0.475671 1.349505 -0.693865 -0.019042 0.022327 0.029404 0.041541 -0.009742 -0.000047 0.002391 0.002950 0.003297 -0.010675 0.001067 0.009608 1.707163 1.500226 -0.205070 -0.238809 1.624783 0.397478 1.996480 -0.000000 16 H -1.395101 2.995388 16.765046 0.098623 1.297017 0.10355617E+02 0.10902553E+03 1.997690 1.908875 -1.366266 2.224134 0.993816 3.915508 11.553262 0.440904 1.319503 -0.699741 0.032734 -0.034051 0.013974 0.049257 -0.013998 -0.000450 -0.008408 -0.002781 -0.037403 -0.017214 -0.004164 0.021378 2.001638 2.067490 -0.451232 0.113547 2.041168 -0.122087 1.896255 0.000003 17 H 4.195985 6.939082 7.516936 0.079255 1.176674 0.85447629E+01 0.86198006E+02 1.905125 1.754400 -1.241692 2.275631 0.993837 3.929909 11.549948 0.449490 1.350793 -0.691957 -0.025544 -0.029174 -0.018679 0.043041 0.001307 0.009620 0.006486 0.011630 -0.009146 -0.012172 -0.002039 0.014210 1.969618 1.739481 0.416506 0.273677 2.331503 0.589413 1.837870 -0.000003 18 H 2.874219 8.684350 8.161245 0.135763 1.048484 0.76319346E+01 0.74251487E+02 1.726199 1.634147 -1.056436 2.395241 0.997363 3.405406 9.576349 0.479796 1.312136 -0.702573 -0.039333 -0.000744 -0.004102 0.039554 -0.002275 0.009189 0.008296 0.004583 -0.018722 -0.015597 0.004562 0.011035 1.750002 2.372949 -0.012468 0.154971 1.445337 0.019733 1.431721 -0.000001 19 H 7.972148 1.724273 9.311022 0.123272 0.892957 0.63805794E+01 0.60217187E+02 1.628377 1.552388 -1.128718 2.357028 0.995886 3.612787 10.486481 0.458220 1.416354 -0.679454 -0.024820 0.028721 0.011566 0.039682 -0.008300 0.001415 0.004415 -0.000869 -0.012359 -0.009484 -0.001245 0.010729 1.655605 1.625484 -0.342369 -0.103092 1.955177 0.166853 1.386154 0.000002 20 H -2.075087 8.505887 9.271973 0.105289 1.019708 0.75008076E+01 0.73685860E+02 1.771743 1.676149 -1.297746 2.265663 0.994026 3.842712 11.367255 0.443896 1.404587 -0.681102 0.043860 -0.002258 0.014139 0.046138 0.000022 0.004358 -0.000412 0.009008 -0.024386 -0.009216 -0.000422 0.009638 1.797224 2.401694 -0.057595 0.269239 1.525347 0.040979 1.464632 0.000002 21 H 4.074994 3.723239 3.364724 0.097979 0.991370 0.68831301E+01 0.66148260E+02 1.735757 1.601849 -1.243968 2.287844 0.994622 3.789932 11.070851 0.455916 1.397940 -0.682245 0.012737 -0.009307 -0.042696 0.045517 -0.012031 -0.001989 0.002508 0.001790 0.022977 -0.015904 0.004776 0.011128 1.806871 1.493220 -0.087198 -0.270237 1.443506 0.225450 2.483888 -0.000008 22 H 4.957700 2.438127 5.037324 0.127319 0.988380 0.71327992E+01 0.67491127E+02 1.597077 1.532431 -0.746565 2.536373 0.999849 3.162591 8.463472 0.524308 1.234619 -0.721179 0.025809 -0.029023 -0.004478 0.039096 -0.016841 -0.001200 -0.002895 -0.006965 0.019025 -0.020651 0.006339 0.014312 1.602082 1.663504 -0.386375 -0.139071 1.720979 0.167407 1.421763 -0.000012 23 H 4.328023 2.829172 7.247932 0.129448 0.973110 0.69084132E+01 0.65917783E+02 1.673087 1.576740 -1.046862 2.398803 0.997505 3.450371 9.781564 0.475673 1.349501 -0.693865 0.019042 -0.022327 0.029404 0.041541 -0.009742 0.000047 -0.002391 0.002950 0.003297 -0.010675 0.001067 0.009608 1.707158 1.500222 -0.205069 0.238808 1.624779 -0.397477 1.996474 -0.000000 24 H 1.948848 5.752824 5.918096 0.098622 1.297028 0.10355726E+02 0.10902694E+03 1.997699 1.908883 -1.366282 2.224126 0.993816 3.915524 11.553315 0.440903 1.319500 -0.699742 -0.032734 0.034051 0.013975 0.049257 -0.013998 0.000450 0.008409 -0.002781 -0.037404 -0.017215 -0.004164 0.021379 2.001647 2.067499 -0.451235 -0.113548 2.041177 0.122088 1.896264 -0.000006 25 H -0.495265 6.939082 3.330014 0.079256 1.176682 0.85448448E+01 0.86199074E+02 1.905137 1.754410 -1.241709 2.275623 0.993836 3.929931 11.550044 0.449488 1.350795 -0.691956 -0.025544 -0.029174 0.018678 0.043041 0.001307 -0.009621 -0.006486 0.011630 -0.009145 -0.012171 -0.002040 0.014211 1.969630 1.739491 0.416510 -0.273679 2.331519 -0.589418 1.837881 -0.000009 26 H -1.817031 8.684350 2.685705 0.135764 1.048482 0.76319104E+01 0.74251159E+02 1.726193 1.634142 -1.056435 2.395242 0.997363 3.405398 9.576307 0.479798 1.312132 -0.702574 -0.039333 -0.000744 0.004103 0.039554 -0.002275 -0.009189 -0.008296 0.004583 -0.018721 -0.015596 0.004562 0.011035 1.749996 2.372940 -0.012468 -0.154970 1.445332 -0.019732 1.431716 -0.000014 27 H 3.280898 1.724273 1.535928 0.123273 0.892956 0.63805672E+01 0.60217042E+02 1.628376 1.552386 -1.128714 2.357029 0.995886 3.612783 10.486466 0.458220 1.416353 -0.679454 -0.024820 0.028721 -0.011566 0.039682 -0.008300 -0.001415 -0.004415 -0.000869 -0.012359 -0.009484 -0.001245 0.010729 1.655603 1.625483 -0.342368 0.103092 1.955175 -0.166852 1.386153 -0.000008 28 H 2.616163 8.505887 1.574977 0.105291 1.019706 0.75007989E+01 0.73685775E+02 1.771743 1.676149 -1.297748 2.265662 0.994026 3.842714 11.367272 0.443895 1.404589 -0.681101 0.043860 -0.002258 -0.014140 0.046138 0.000022 -0.004358 0.000412 0.009008 -0.024386 -0.009217 -0.000421 0.009638 1.797224 2.401693 -0.057594 -0.269239 1.525347 -0.040979 1.464633 -0.000009 29 H -0.616256 3.723239 7.482226 0.097979 0.991363 0.68830720E+01 0.66147570E+02 1.735750 1.601844 -1.243967 2.287846 0.994622 3.789916 11.070798 0.455916 1.397943 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1.997661 1.908849 -1.366240 2.224148 0.993816 3.915454 11.553033 0.440908 1.319499 -0.699742 -0.032734 0.034051 -0.013974 0.049258 -0.013998 -0.000450 -0.008407 -0.002782 -0.037403 -0.017213 -0.004165 0.021378 2.001609 2.067461 -0.451223 0.113544 2.041140 -0.122085 1.896226 -0.000010 33 H 1.049012 1.809130 14.176964 0.079257 1.176680 0.85448235E+01 0.86198818E+02 1.905135 1.754409 -1.241706 2.275624 0.993836 3.929928 11.550038 0.449488 1.350796 -0.691956 0.025544 0.029174 0.018678 0.043041 0.001307 0.009620 0.006486 0.011630 -0.009146 -0.012171 -0.002039 0.014210 1.969629 1.739490 0.416509 0.273678 2.331517 0.589417 1.837880 0.000004 34 H 2.370778 0.063862 13.532655 0.135767 1.048485 0.76319490E+01 0.74251669E+02 1.726200 1.634148 -1.056435 2.395241 0.997363 3.405412 9.576372 0.479796 1.312135 -0.702573 0.039333 0.000744 0.004102 0.039553 -0.002275 0.009189 0.008297 0.004583 -0.018721 -0.015597 0.004562 0.011035 1.750003 2.372950 -0.012468 0.154971 1.445338 0.019733 1.431722 0.000005 35 H -2.727151 7.023939 12.382878 0.123274 0.892957 0.63805770E+01 0.60217158E+02 1.628376 1.552387 -1.128715 2.357029 0.995886 3.612787 10.486480 0.458220 1.416353 -0.679454 0.024820 -0.028721 -0.011566 0.039682 -0.008300 0.001415 0.004415 -0.000869 -0.012359 -0.009484 -0.001245 0.010729 1.655604 1.625484 -0.342368 -0.103092 1.955175 0.166852 1.386153 0.000003 36 H 7.320084 0.242325 12.421927 0.105292 1.019708 0.75008203E+01 0.73686041E+02 1.771746 1.676152 -1.297751 2.265660 0.994026 3.842721 11.367299 0.443895 1.404589 -0.681101 -0.043860 0.002258 -0.014140 0.046138 0.000022 0.004358 -0.000412 0.009008 -0.024387 -0.009217 -0.000421 0.009638 1.797227 2.401697 -0.057595 0.269239 1.525349 0.040979 1.464635 0.000003 37 H 1.170003 5.024973 18.329176 0.097978 0.991365 0.68830804E+01 0.66147666E+02 1.735751 1.601845 -1.243963 2.287847 0.994622 3.789918 11.070802 0.455916 1.397942 -0.682244 -0.012737 0.009308 0.042696 0.045517 -0.012031 -0.001990 0.002508 0.001789 0.022977 -0.015904 0.004776 0.011128 1.806865 1.493216 -0.087197 -0.270235 1.443502 0.225448 2.483878 -0.000001 38 H 0.287297 6.310085 16.656576 0.127320 0.988383 0.71328318E+01 0.67491535E+02 1.597082 1.532435 -0.746564 2.536372 0.999849 3.162601 8.463514 0.524306 1.234621 -0.721179 -0.025809 0.029023 0.004478 0.039096 -0.016841 -0.001201 -0.002895 -0.006965 0.019026 -0.020651 0.006339 0.014312 1.602087 1.663509 -0.386376 -0.139072 1.720984 0.167408 1.421768 0.000003 39 H 0.916974 5.919040 14.445968 0.129448 0.973117 0.69084883E+01 0.65918731E+02 1.673101 1.576752 -1.046865 2.398800 0.997505 3.450399 9.781686 0.475669 1.349507 -0.693864 -0.019042 0.022327 -0.029404 0.041541 -0.009742 0.000047 -0.002391 0.002951 0.003298 -0.010676 0.001068 0.009608 1.707172 1.500234 -0.205072 0.238810 1.624791 -0.397481 1.996491 0.000005 40 H 3.296149 2.995388 15.775804 0.098622 1.297004 0.10355479E+02 0.10902367E+03 1.997675 1.908861 -1.366249 2.224143 0.993816 3.915480 11.553144 0.440906 1.319501 -0.699742 0.032734 -0.034051 -0.013974 0.049257 -0.013998 0.000450 0.008408 -0.002781 -0.037403 -0.017214 -0.004164 0.021378 2.001623 2.067475 -0.451227 -0.113545 2.041153 0.122086 1.896240 0.000005 41 C 5.359270 1.118896 18.856989 0.073062 25.610490 0.35006311E+03 0.78632893E+04 7.787972 6.407303 0.047821 2.028407 0.998905 26.885735 77.700024 0.620030 0.439780 -1.040802 -0.034493 -0.002270 0.040736 0.053426 0.041441 -0.012585 0.021809 0.006658 0.072202 -0.060750 0.024991 0.035759 8.292168 9.479545 -0.699838 -0.820733 9.534264 -2.671120 5.862696 0.000006 42 C 6.156949 0.069111 19.220795 -0.104101 28.251011 0.40471259E+03 0.93761861E+04 8.150970 6.786977 0.083192 2.024417 0.998896 28.321548 81.681004 0.619426 0.426813 -1.054256 -0.000275 -0.002698 0.041143 0.041233 0.002791 -0.002833 0.002270 0.003127 -0.002978 -0.005416 0.001239 0.004177 8.639139 9.824604 -0.424082 -0.684427 10.195595 -2.509639 5.897219 -0.000002 43 C 1.451528 7.760539 19.916302 -0.054640 28.904950 0.42862083E+03 0.10095372E+05 8.394696 7.086458 -0.027164 1.985884 0.999018 28.621158 83.818465 0.591890 0.439356 -1.044392 0.000255 0.025012 0.007966 0.026251 -0.000233 0.020602 0.024060 -0.007953 0.039831 -0.030079 -0.006705 0.036784 8.890097 10.172033 0.499480 -1.455657 10.373505 -2.329879 6.124753 -0.000001 44 C 0.105565 7.819152 20.243446 -0.072896 33.828346 0.45677417E+03 0.10784617E+05 8.997543 7.062544 0.154196 2.051928 0.999437 27.510910 77.190894 0.633506 0.409498 -1.077352 0.024230 0.019714 -0.004116 0.031507 -0.007392 0.003588 0.014751 0.007915 0.008428 -0.019531 0.005230 0.014302 10.127915 10.510008 1.049311 -1.853167 13.143209 -3.625736 6.730528 -0.000011 45 C 3.524355 0.189836 19.872480 0.056823 27.453693 0.36771192E+03 0.83682082E+04 8.195040 6.614988 -0.045606 1.996510 0.998985 27.308144 79.632701 0.603114 0.446254 -1.036227 0.033205 0.036699 -0.018316 0.052772 0.022935 0.002263 0.047908 0.024100 0.047489 -0.058313 0.004475 0.053838 8.942592 8.866052 -0.351290 -1.125977 11.632721 -3.344384 6.329003 0.000001 46 C -0.570352 6.679260 20.966720 0.626073 20.933862 0.23839664E+03 0.49004222E+04 7.039705 5.523928 -0.095839 2.031100 0.999292 22.270298 63.062809 0.620791 0.479985 -1.010842 -0.022446 -0.044804 0.035813 0.061593 0.004013 0.067080 0.034931 0.038753 0.196158 -0.069159 -0.041123 0.110281 7.845238 8.266315 0.138014 -1.968046 9.868278 -1.357585 5.401122 -0.000005 47 C 6.117609 4.857882 15.090494 0.098436 25.784574 0.34675410E+03 0.77645076E+04 7.868272 6.422440 0.015431 2.031684 0.998451 26.256153 75.571010 0.613203 0.446077 -1.037908 0.028254 -0.043260 0.023841 0.056905 0.035190 0.006236 -0.021313 0.024151 -0.032535 -0.044921 0.001198 0.043723 8.497915 7.111279 -2.802696 0.494841 7.117608 0.157834 11.264859 0.000008 48 C 5.585591 5.635598 16.088196 -0.123069 28.445305 0.40189814E+03 0.92460676E+04 8.026796 6.656330 0.386253 2.114478 0.999771 28.085632 79.344905 0.643991 0.413414 -1.068292 -0.001423 -0.009455 0.025322 0.027067 -0.019276 -0.001109 0.006048 -0.000693 -0.015680 -0.017673 -0.005154 0.022826 8.557842 6.807713 -2.346152 0.811448 6.891946 0.099750 11.973867 0.000011 49 C 5.961506 5.408145 17.403714 -0.046597 29.041500 0.40540909E+03 0.93997998E+04 8.339435 6.838699 0.037626 2.007501 0.999441 28.136600 81.276997 0.610655 0.432598 -1.050329 -0.000657 -0.004530 -0.013058 0.013837 0.014911 -0.005752 0.008606 0.011249 -0.064191 -0.026448 -0.000188 0.026636 8.958716 7.254255 -2.545962 1.309542 7.139779 -0.078903 12.482114 0.000003 50 C 6.874957 4.401225 17.661655 -0.061446 36.147772 0.45969400E+03 0.10895787E+05 9.502665 7.158271 0.101569 2.040766 0.999353 27.536126 77.993170 0.618212 0.418002 -1.069378 -0.018284 0.016668 -0.022213 0.033250 0.002389 -0.010625 0.010598 0.003917 -0.031618 -0.020308 0.007193 0.013114 11.083556 8.081729 -2.718596 2.074445 7.663191 -0.387851 17.505749 -0.000001 51 C 7.365948 3.664626 16.591712 0.025586 29.617172 0.38272347E+03 0.88077300E+04 8.557180 6.696448 -0.160821 1.937110 0.999548 28.438534 83.714119 0.605748 0.439375 -1.039039 -0.025097 0.018717 -0.036783 0.048303 0.026772 0.014680 -0.044523 0.011494 -0.161915 -0.080133 0.022282 0.057851 9.659998 6.796290 -1.920926 0.624531 6.591775 0.660747 15.591928 0.000010 52 C 7.389434 4.065294 19.024899 0.604844 21.850387 0.24357055E+03 0.50355598E+04 7.266282 5.584640 -0.068439 2.036889 0.999364 22.531857 64.062908 0.617002 0.480172 -1.010374 0.010946 -0.007298 0.055867 0.057395 0.063675 -0.015790 0.004727 -0.070197 -0.198133 -0.073665 -0.032157 0.105822 8.290319 7.173970 -1.688358 0.781361 5.471544 0.122142 12.225444 0.000002 53 C 2.753204 4.171147 20.957392 0.486956 23.048137 0.28364913E+03 0.60818420E+04 7.452675 5.987331 -0.083484 2.013339 0.999177 24.062191 69.302028 0.602748 0.473932 -1.015339 0.018197 -0.038423 -0.118533 0.125926 -0.082401 0.040289 -0.051511 -0.073047 -0.175891 -0.081341 -0.059411 0.140753 8.261532 8.861381 2.271500 -0.409024 6.807449 1.684829 9.115766 -0.000008 54 C 5.158939 8.678226 20.918560 0.489097 23.556638 0.28860038E+03 0.61995379E+04 7.473051 6.014504 -0.089889 2.007745 0.999115 24.023965 68.701203 0.606610 0.470039 -1.019945 -0.019600 -0.016134 -0.135829 0.138181 -0.018737 -0.020601 0.000143 0.206233 -0.239289 -0.081797 -0.064752 0.146549 8.154385 5.173182 0.544510 0.535249 11.792359 0.129163 7.497615 -0.000005 55 C 4.576977 7.629316 8.010039 0.073064 25.610420 0.35006195E+03 0.78632542E+04 7.787949 6.407287 0.047829 2.028410 0.998905 26.885681 77.699744 0.620032 0.439779 -1.040803 0.034493 0.002271 0.040735 0.053426 0.041441 0.012586 -0.021809 0.006659 0.072205 -0.060751 0.024992 0.035759 8.292143 9.479513 -0.699830 0.820733 9.534233 2.671112 5.862682 0.000002 56 C 3.779298 8.679101 8.373845 -0.104101 28.250955 0.40471173E+03 0.93761598E+04 8.150958 6.786971 0.083195 2.024419 0.998896 28.321501 81.680799 0.619426 0.426813 -1.054256 0.000275 0.002698 0.041142 0.041231 0.002791 0.002834 -0.002270 0.003128 -0.002972 -0.005416 0.001240 0.004176 8.639125 9.824581 -0.424077 0.684427 10.195579 2.509637 5.897214 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0.68832425E+03 0.17605019E+05 9.544624 8.219705 0.001113 2.038545 0.993918 29.030427 78.764410 0.650597 0.368087 -1.131659 0.042435 0.015919 -0.005639 0.045672 -0.020417 0.006498 0.034163 0.103051 0.123305 -0.085525 0.034872 0.050652 10.336521 15.387373 0.247866 -3.431870 7.989860 0.156458 7.632330 -0.000021 107 O -0.988217 3.331319 19.093669 -0.567354 35.215403 0.57185336E+03 0.13963733E+05 8.530361 7.466174 0.176852 2.119824 0.993331 27.575939 73.104707 0.686193 0.365547 -1.133618 -0.011293 -0.009082 -0.022219 0.026527 -0.000475 0.014726 -0.008114 -0.000082 -0.264136 -0.090146 0.043615 0.046532 9.084260 10.951532 -2.705172 1.709403 7.808914 -1.272036 8.492335 -0.000017 108 O 6.809030 4.530699 20.037571 -0.649230 45.230628 0.73659275E+03 0.19188551E+05 10.141457 8.518768 -0.073000 2.002919 0.993597 29.840577 82.086342 0.636406 0.369451 -1.129018 0.013001 -0.016470 -0.064124 0.067470 0.048561 -0.044191 0.022442 -0.033910 -0.088053 -0.082386 0.015547 0.066839 11.259097 9.236418 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0.058534 -0.004415 -0.015448 -0.055312 0.018953 -0.320906 -0.126425 0.061949 0.064476 9.820906 7.364255 0.019902 -0.076505 14.619282 -2.894521 7.479180 -0.000019 112 O 4.945550 7.530461 20.465591 -0.583014 38.000552 0.57929310E+03 0.14180953E+05 8.921969 7.465626 0.365106 2.162558 0.996134 28.077700 74.353004 0.693480 0.360799 -1.138150 -0.012467 0.068327 -0.023983 0.073479 0.003239 -0.004413 0.029204 0.009776 -0.312310 -0.109692 0.051582 0.058110 9.869737 7.388204 0.815012 0.712118 15.422147 2.382802 6.798860 -0.000020 113 O 0.507235 3.158979 10.135173 -0.623682 42.606657 0.69281261E+03 0.17734255E+05 9.699287 8.228323 0.057397 2.057092 0.994238 28.962350 78.403891 0.652936 0.366470 -1.133824 0.003695 -0.049730 0.008317 0.050556 -0.037522 -0.056440 -0.034623 -0.023871 0.067366 -0.089567 0.027577 0.061990 10.648467 9.072940 -2.953356 -0.248679 16.113444 0.901786 6.759019 -0.000007 114 O 2.244599 1.850247 10.626757 -0.620858 41.520982 0.68831994E+03 0.17604880E+05 9.544591 8.219678 0.001112 2.038546 0.993918 29.030339 78.764085 0.650598 0.368087 -1.131659 -0.042435 -0.015918 -0.005637 0.045671 -0.020417 -0.006498 -0.034163 0.103053 0.123305 -0.085525 0.034873 0.050652 10.336484 15.387314 0.247862 3.431856 7.989832 -0.156461 7.632306 -0.000005 115 O 1.541964 5.416893 8.246719 -0.567353 35.215400 0.57185329E+03 0.13963731E+05 8.530358 7.466171 0.176858 2.119826 0.993331 27.575944 73.104707 0.686194 0.365546 -1.133619 0.011293 0.009082 -0.022217 0.026526 -0.000475 -0.014726 0.008114 -0.000083 -0.264135 -0.090146 0.043614 0.046532 9.084257 10.951526 -2.705169 -1.709405 7.808909 1.272036 8.492336 -0.000014 116 O 3.127217 4.217513 9.190621 -0.649229 45.230589 0.73659177E+03 0.19188519E+05 10.141452 8.518762 -0.072998 2.002919 0.993597 29.840560 82.086276 0.636406 0.369451 -1.129019 -0.013002 0.016470 -0.064122 0.067469 0.048561 0.044191 -0.022441 -0.033910 -0.088052 -0.082385 0.015546 0.066839 11.259092 9.236412 -1.068959 3.314760 8.336249 -3.356078 16.204615 0.000005 117 O -1.395313 5.408145 9.607794 -0.533323 39.914218 0.64163418E+03 0.16161738E+05 9.379204 7.978516 -0.191520 1.998811 0.992757 28.002182 75.955589 0.653608 0.372039 -1.126089 -0.062378 -0.009706 -0.038810 0.074104 0.002520 -0.042474 -0.011338 -0.027163 -0.116867 -0.065285 0.024580 0.040705 10.336058 11.755403 3.069472 -1.046558 10.015966 -2.566914 9.236806 -0.000015 118 O 6.202437 4.063544 9.536855 -0.553420 37.851318 0.61785688E+03 0.15402695E+05 8.980222 7.801706 0.155996 2.096071 0.995342 28.265977 76.051185 0.665081 0.369422 -1.129096 0.042265 0.019306 -0.019527 0.050402 -0.007857 0.003519 0.065731 0.009005 -0.241884 -0.110483 0.043585 0.066897 9.678351 12.729518 2.854574 1.777160 7.950859 0.372504 8.354677 -0.000019 119 O 0.542474 7.762289 9.412115 -0.568302 37.905335 0.58070936E+03 0.14283912E+05 9.025513 7.582070 0.144261 2.089361 0.994909 28.429820 76.503998 0.670764 0.371234 -1.125350 -0.001409 0.055871 -0.017396 0.058533 -0.004415 0.015448 0.055312 0.018953 -0.320902 -0.126424 0.061949 0.064475 9.820887 7.364241 0.019902 0.076505 14.619248 2.894517 7.479170 -0.000012 120 O 4.990697 1.217751 9.618641 -0.583012 38.000422 0.57929065E+03 0.14180877E+05 8.921945 7.465608 0.365108 2.162559 0.996134 28.077657 74.352824 0.693481 0.360799 -1.138150 0.012466 -0.068326 -0.023981 0.073477 0.003239 0.004414 -0.029204 0.009776 -0.312308 -0.109691 0.051581 0.058110 9.869709 7.388183 0.815012 -0.712116 15.422099 -2.382797 6.798844 -0.000012 121 O 5.198485 3.158979 0.711777 -0.623684 42.606844 0.69281617E+03 0.17734370E+05 9.699316 8.228343 0.057398 2.057091 0.994238 28.962424 78.404159 0.652936 0.366470 -1.133824 0.003695 -0.049732 -0.008318 0.050559 -0.037521 0.056440 0.034624 -0.023870 0.067367 -0.089567 0.027576 0.061991 10.648502 9.072968 -2.953368 0.248678 16.113503 -0.901790 6.759035 -0.000025 122 O 6.935849 1.850247 0.220193 -0.620858 41.521040 0.68832108E+03 0.17604918E+05 9.544601 8.219686 0.001107 2.038544 0.993918 29.030360 78.764176 0.650598 0.368087 -1.131659 -0.042435 -0.015919 0.005635 0.045672 -0.020417 0.006498 0.034163 0.103052 0.123305 -0.085525 0.034873 0.050652 10.336495 15.387328 0.247862 -3.431860 7.989844 0.156459 7.632313 -0.000021 123 O 6.233214 5.416893 2.600231 -0.567354 35.215518 0.57185555E+03 0.13963801E+05 8.530379 7.466188 0.176851 2.119823 0.993331 27.575996 73.104909 0.686193 0.365547 -1.133618 0.011294 0.009082 0.022218 0.026527 -0.000475 0.014726 -0.008114 -0.000083 -0.264134 -0.090146 0.043614 0.046532 9.084281 10.951566 -2.705183 1.709406 7.808933 -1.272039 8.492344 -0.000036 124 O -1.564033 4.217513 1.656329 -0.649229 45.230690 0.73659415E+03 0.19188598E+05 10.141467 8.518777 -0.073003 2.002917 0.993597 29.840604 82.086456 0.636405 0.369452 -1.129018 -0.013001 0.016471 0.064123 0.067469 0.048561 -0.044191 0.022441 -0.033910 -0.088053 -0.082385 0.015546 0.066839 11.259106 9.236430 -1.068961 -3.314762 8.336263 3.356083 16.204626 -0.000015 125 O 3.295937 5.408145 1.239156 -0.533322 39.914276 0.64163530E+03 0.16161775E+05 9.379217 7.978526 -0.191527 1.998809 0.992757 28.002200 75.955690 0.653607 0.372039 -1.126088 -0.062380 -0.009705 0.038811 0.074107 0.002519 0.042474 0.011338 -0.027162 -0.116866 -0.065284 0.024580 0.040704 10.336075 11.755423 3.069475 1.046554 10.015980 2.566919 9.236820 -0.000032 126 O 1.511187 4.063544 1.310095 -0.553420 37.851387 0.61785839E+03 0.15402742E+05 8.980234 7.801716 0.155994 2.096070 0.995342 28.266003 76.051290 0.665081 0.369422 -1.129096 0.042265 0.019306 0.019528 0.050402 -0.007857 -0.003519 -0.065731 0.009004 -0.241884 -0.110482 0.043585 0.066897 9.678365 12.729537 2.854582 -1.777158 7.950873 -0.372500 8.354686 -0.000039 127 O 5.233724 7.762289 1.434835 -0.568304 37.905584 0.58071398E+03 0.14284056E+05 9.025556 7.582103 0.144255 2.089358 0.994909 28.429909 76.504356 0.670762 0.371235 -1.125350 -0.001408 0.055872 0.017396 0.058534 -0.004415 -0.015448 -0.055311 0.018952 -0.320905 -0.126424 0.061949 0.064475 9.820936 7.364277 0.019901 -0.076507 14.619333 -2.894528 7.479199 -0.000039 128 O 0.299447 1.217751 1.228309 -0.583014 38.000573 0.57929327E+03 0.14180957E+05 8.921968 7.465624 0.365111 2.162559 0.996134 28.077716 74.353030 0.693480 0.360799 -1.138150 0.012467 -0.068326 0.023980 0.073477 0.003239 -0.004414 0.029204 0.009775 -0.312310 -0.109692 0.051582 0.058110 9.869737 7.388201 0.815015 0.712117 15.422155 2.382802 6.798856 -0.000036 129 O 4.737762 5.589233 11.558727 -0.623680 42.606627 0.69281159E+03 0.17734224E+05 9.699288 8.228320 0.057387 2.057090 0.994238 28.962325 78.403832 0.652936 0.366470 -1.133823 -0.003695 0.049729 -0.008317 0.050555 -0.037522 -0.056439 -0.034622 -0.023872 0.067364 -0.089566 0.027578 0.061989 10.648472 9.072940 -2.953360 -0.248678 16.113458 0.901789 6.759017 -0.000008 130 O 3.000398 6.897965 11.067143 -0.620857 41.521090 0.68832194E+03 0.17604946E+05 9.544611 8.219693 0.001106 2.038544 0.993918 29.030375 78.764244 0.650597 0.368087 -1.131658 0.042434 0.015917 0.005637 0.045670 -0.020417 -0.006498 -0.034163 0.103053 0.123304 -0.085525 0.034873 0.050652 10.336508 15.387350 0.247869 3.431867 7.989851 -0.156456 7.632322 -0.000004 131 O 3.703033 3.331319 13.447181 -0.567355 35.215491 0.57185493E+03 0.13963782E+05 8.530377 7.466185 0.176849 2.119823 0.993331 27.575972 73.104838 0.686193 0.365547 -1.133618 -0.011293 -0.009081 0.022218 0.026526 -0.000475 -0.014727 0.008115 -0.000081 -0.264134 -0.090146 0.043614 0.046532 9.084280 10.951563 -2.705183 -1.709409 7.808933 1.272041 8.492343 -0.000010 132 O 2.117780 4.530699 12.503279 -0.649229 45.230593 0.73659209E+03 0.19188530E+05 10.141453 8.518765 -0.073003 2.002918 0.993597 29.840561 82.086296 0.636406 0.369452 -1.129018 0.013001 -0.016471 0.064124 0.067470 0.048560 0.044190 -0.022442 -0.033909 -0.088052 -0.082384 0.015547 0.066837 11.259090 9.236415 -1.068959 3.314755 8.336253 -3.356077 16.204604 0.000007 133 O 6.640310 3.340067 12.086106 -0.533322 39.914206 0.64163392E+03 0.16161732E+05 9.379205 7.978517 -0.191526 1.998809 0.992757 28.002170 75.955581 0.653608 0.372039 -1.126088 0.062379 0.009705 0.038813 0.074106 0.002519 -0.042474 -0.011338 -0.027161 -0.116868 -0.065284 0.024580 0.040704 10.336062 11.755406 3.069472 -1.046555 10.015972 -2.566917 9.236807 -0.000018 134 O -0.957440 4.684668 12.157045 -0.553419 37.851337 0.61785734E+03 0.15402709E+05 8.980225 7.801709 0.155997 2.096072 0.995342 28.265979 76.051198 0.665081 0.369422 -1.129096 -0.042265 -0.019307 0.019529 0.050403 -0.007857 0.003520 0.065730 0.009005 -0.241882 -0.110481 0.043586 0.066896 9.678356 12.729522 2.854578 1.777158 7.950867 0.372501 8.354678 -0.000011 135 O 4.702523 0.985923 12.281785 -0.568303 37.905624 0.58071463E+03 0.14284077E+05 9.025568 7.582112 0.144249 2.089356 0.994909 28.429903 76.504381 0.670761 0.371235 -1.125349 0.001408 -0.055870 0.017394 0.058532 -0.004415 0.015448 0.055312 0.018953 -0.320909 -0.126426 0.061949 0.064477 9.820951 7.364288 0.019902 0.076506 14.619359 2.894532 7.479205 -0.000007 136 O 0.254300 7.530461 12.075259 -0.583013 38.000692 0.57929545E+03 0.14181026E+05 8.921993 7.465643 0.365101 2.162555 0.996134 28.077743 74.353181 0.693478 0.360799 -1.138150 -0.012466 0.068325 0.023979 0.073476 0.003239 0.004414 -0.029204 0.009774 -0.312312 -0.109693 0.051583 0.058110 9.869767 7.388223 0.815016 -0.712119 15.422204 -2.382809 6.798874 -0.000003 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.001248 The total net atomic charge of the unit cell is 0.000001 Accuracy of reproducing the electrostatic potential in the unit cell: The inner radius (bohr) = 5.0000 The outer radius (bohr) = 12.0000 Valid grid points have density less than (e/(bohr^3)) = 0.0001 The number of valid grid points were= 7604 The rms potential error without charges in kcal/mol is= 4.16993 The rms potential error with partial charges in kcal/mol is= 1.04431 The RRMSE value at monopole order= 0.25044 The rms potential error with partial charges and cloud penetration in kcal/mol is= 1.04716 The RRMSE value at monopole order with cloud penetration is= 0.25112 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.36110 The RRMSE value at dipole order= 0.08660 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.35209 The RRMSE value at dipole order with cloud penetration= 0.08444 ****************************************************** 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.