162 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 21.960500 0.000000 0.000000 }, { 10.980250 19.018351 0.000000 }, { 10.980250 6.339450 17.930673 }] Zn 10.980250 9.773404 3.268582 0.614135 Zn 13.954141 4.622474 3.268582 0.613956 Zn 8.006359 4.622474 3.268582 0.614131 Zn 10.980250 6.339450 8.124926 0.614135 Zn 29.966859 20.735327 14.662091 0.613956 Zn 32.940750 15.584397 14.662091 0.614135 Zn 35.914641 20.735327 14.662091 0.614131 Zn 32.940750 19.018351 9.805747 0.614135 Zn 10.980250 6.339450 4.482668 0.433158 Zn 32.940750 19.018351 13.448005 0.433158 H 10.980250 12.030755 5.616245 0.156166 H 13.340565 2.010874 1.421902 0.156166 H 8.619935 2.010874 1.421902 0.156168 H 10.980250 9.305299 9.470623 0.156166 H 6.051435 6.459646 1.421902 0.156166 H 15.909065 3.493798 5.616245 0.156166 H 13.548750 4.856526 9.470623 0.156168 H 8.411750 10.547831 1.421902 0.156166 H 8.411750 4.856526 9.470623 0.156166 H 15.909065 6.459646 1.421902 0.156166 H 13.548750 10.547831 1.421902 0.156168 H 6.051435 3.493798 5.616245 0.156166 H 28.011935 21.864003 12.314428 0.156166 H 35.509250 14.809970 16.508771 0.156166 H 37.869565 18.898155 16.508771 0.156166 H 30.372250 20.501275 8.460050 0.156168 H 35.301065 23.346927 16.508771 0.156168 H 32.940750 13.327046 12.314428 0.156166 H 32.940750 16.052502 8.460050 0.156166 H 30.580435 23.346927 16.508771 0.156166 H 35.509250 20.501275 8.460050 0.156166 H 30.372250 14.809970 16.508771 0.156168 H 28.011935 18.898155 16.508771 0.156166 H 37.869565 21.864003 12.314428 0.156166 C 10.980250 10.108634 6.287749 0.142162 C 10.980250 11.505849 6.383858 -0.259215 C 10.980250 12.110379 7.669307 0.153989 C 11.682547 2.975738 2.104164 0.142159 C 12.410757 1.998955 1.413475 -0.259216 C 11.710217 0.989969 0.700013 0.153987 C 10.277953 2.975738 2.104164 0.142162 C 9.549743 1.998955 1.413475 -0.259214 C 10.250283 0.989969 0.700013 0.153989 C 10.980250 9.297691 7.434595 0.142161 C 10.980250 9.854041 8.719866 -0.259215 C 10.980250 11.267485 8.861339 0.153989 C 7.716041 7.413100 2.104164 0.142163 C 6.506018 7.270842 1.413475 -0.259213 C 5.982479 8.382021 0.700013 0.153988 C 14.244459 4.454858 6.287749 0.142159 C 15.454482 3.756251 6.383858 -0.259215 C 15.978021 3.453986 7.669307 0.153988 C 13.542162 4.860330 7.434595 0.142160 C 14.023975 4.582155 8.719866 -0.259216 C 15.248054 3.875433 8.861339 0.153989 C 8.418338 8.629513 2.104164 0.142161 C 7.936525 9.748553 1.413475 -0.259216 C 6.712446 9.646361 0.700013 0.153989 C 8.418338 4.860330 7.434595 0.142162 C 7.936525 4.582155 8.719866 -0.259216 C 6.712446 3.875433 8.861339 0.153989 C 14.244459 7.413100 2.104164 0.142159 C 15.454482 7.270842 1.413475 -0.259215 C 15.978021 8.382021 0.700013 0.153988 C 13.542162 8.629513 2.104164 0.142160 C 14.023975 9.748553 1.413475 -0.259216 C 15.248054 9.646361 0.700013 0.153989 C 7.716041 4.454858 6.287749 0.142163 C 6.506018 3.756251 6.383858 -0.259213 C 5.982479 3.453986 7.669307 0.153988 C 29.676541 20.902943 11.642924 0.142159 C 28.466518 21.601550 11.546815 -0.259215 C 27.942979 21.903815 10.261366 0.153988 C 35.502662 16.728288 15.826509 0.142162 C 35.984475 15.609248 16.517198 -0.259216 C 37.208554 15.711440 17.230660 0.153989 C 36.204959 17.944701 15.826509 0.142163 C 37.414982 18.086959 16.517198 -0.259214 C 37.938521 16.975780 17.230660 0.153988 C 30.378838 20.497471 10.496078 0.142160 C 29.897025 20.775646 9.210807 -0.259216 C 28.672946 21.482368 9.069334 0.153989 C 33.643047 22.382063 15.826509 0.142162 C 34.371257 23.358846 16.517198 -0.259214 C 33.670717 24.367832 17.230660 0.153989 C 32.940750 15.249167 11.642924 0.142161 C 32.940750 13.851952 11.546815 -0.259215 C 32.940750 13.247422 10.261366 0.153989 C 32.940750 16.060110 10.496078 0.142161 C 32.940750 15.503760 9.210807 -0.259215 C 32.940750 14.090316 9.069334 0.153989 C 32.238453 22.382063 15.826509 0.142159 C 31.510243 23.358846 16.517198 -0.259216 C 32.210783 24.367832 17.230660 0.153987 C 35.502662 20.497471 10.496078 0.142162 C 35.984475 20.775646 9.210807 -0.259216 C 37.208554 21.482368 9.069334 0.153989 C 30.378838 16.728288 15.826509 0.142160 C 29.897025 15.609248 16.517198 -0.259216 C 28.672946 15.711440 17.230660 0.153989 C 29.676541 17.944701 15.826509 0.142159 C 28.466518 18.086959 16.517198 -0.259215 C 27.942979 16.975780 17.230660 0.153988 C 36.204959 20.902943 11.642924 0.142163 C 37.414982 21.601550 11.546815 -0.259213 C 37.938521 21.903815 10.261366 0.153988 N 10.980250 9.271319 5.215316 -0.208358 N 12.074761 4.039498 2.856356 -0.208328 N 9.885739 4.039498 2.856356 -0.208357 N 10.980250 8.007486 7.002645 -0.208358 N 8.441177 6.541552 2.856356 -0.208357 N 13.519323 4.873516 5.215316 -0.208328 N 12.424812 5.505432 7.002645 -0.208358 N 9.535688 8.437301 2.856356 -0.208358 N 9.535688 5.505432 7.002645 -0.208358 N 13.519323 6.541552 2.856356 -0.208328 N 12.424812 8.437301 2.856356 -0.208358 N 8.441177 4.873516 5.215316 -0.208357 N 30.401677 20.484285 12.715357 -0.208328 N 34.385312 16.920500 15.074317 -0.208358 N 35.479823 18.816249 15.074317 -0.208357 N 31.496188 19.852369 10.928028 -0.208358 N 34.035261 21.318303 15.074317 -0.208357 N 32.940750 16.086482 12.715357 -0.208358 N 32.940750 17.350315 10.928028 -0.208358 N 31.846239 21.318303 15.074317 -0.208328 N 34.385312 19.852369 10.928028 -0.208358 N 31.496188 16.920500 15.074317 -0.208358 N 30.401677 18.816249 15.074317 -0.208328 N 35.479823 20.484285 12.715357 -0.208357 N 10.980250 8.006219 5.661251 0.010556 N 10.980250 4.672682 3.304085 0.010555 N 9.536786 7.172834 3.304085 0.010556 N 12.423714 5.506066 5.661251 0.010555 N 9.536786 5.506066 5.661251 0.010556 N 12.423714 7.172834 3.304085 0.010555 N 31.497286 19.851735 12.269422 0.010555 N 34.384214 18.184967 14.626588 0.010556 N 32.940750 20.685119 14.626588 0.010555 N 32.940750 17.351582 12.269422 0.010556 N 34.384214 19.851735 12.269422 0.010556 N 31.497286 18.184967 14.626588 0.010555 Cl 10.980140 11.725130 2.578610 -0.457080 Cl 15.644221 3.646705 2.578610 -0.456948 Cl 6.316059 3.646705 2.578610 -0.457079 Cl 10.980140 6.339514 10.195022 -0.457080 Cl 28.276779 21.711096 15.352063 -0.456948 Cl 32.940860 13.632671 15.352063 -0.457080 Cl 37.604941 21.711096 15.352063 -0.457079 Cl 32.940860 19.018287 7.735651 -0.457080 O 10.980250 13.527373 7.765416 -0.156943 O 12.449847 0.000000 0.000000 -0.156945 O 9.510653 0.000000 0.000000 -0.156945 O 10.980250 11.830428 10.165257 -0.156943 O 4.755327 8.236467 0.000000 -0.156943 O 17.205173 2.745489 7.765416 -0.156945 O 15.735577 3.593961 10.165257 -0.156945 O 6.224923 10.781884 0.000000 -0.156943 O 6.224923 3.593961 10.165257 -0.156943 O 17.205173 8.236467 0.000000 -0.156945 O 15.735577 10.781884 0.000000 -0.156945 O 4.755327 2.745489 7.765416 -0.156943 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 10.980250 9.773404 3.268582 0.614135 111.850462 0.22710052E+04 0.75974447E+05 18.702674 15.447137 0.467336 1.955358 0.996502 52.473226 147.656422 0.464673 0.394012 -1.146373 0.000010 0.052867 -0.018696 0.056075 0.000003 -0.000025 0.041258 0.116744 0.087570 -0.087549 0.043752 0.043797 22.912231 23.058029 -0.000684 0.000144 22.669388 0.137705 23.009277 0.000000 2 Zn 13.954141 4.622474 3.268582 0.613956 111.864769 0.22713244E+04 0.75987954E+05 18.704059 15.448099 0.467155 1.955277 0.996509 52.477735 147.672872 0.464663 0.394005 -1.146376 0.045680 -0.026372 -0.018648 0.055946 0.050640 0.035808 -0.020680 -0.058498 0.087745 -0.087722 0.043851 0.043871 22.913960 22.768432 0.167842 0.118684 22.962494 -0.068556 23.010956 0.000000 3 Zn 8.006359 4.622474 3.268582 0.614131 111.847708 0.22709508E+04 0.75972019E+05 18.702236 15.446855 0.467344 1.955361 0.996502 52.472831 147.653743 0.464683 0.394007 -1.146379 -0.045781 -0.026442 -0.018697 0.056077 -0.050561 -0.035752 -0.020619 -0.058412 0.087572 -0.087573 0.043770 0.043802 22.911587 22.766487 -0.168518 -0.119162 22.959749 -0.068998 23.008524 0.000000 4 Zn 10.980250 6.339450 8.124926 0.614135 111.850462 0.22710053E+04 0.75974451E+05 18.702675 15.447138 0.467335 1.955358 0.996502 52.473226 147.656427 0.464673 0.394012 -1.146373 0.000011 -0.000004 0.056075 0.056075 -0.000022 0.000011 -0.000015 0.000006 -0.262645 -0.087548 0.043752 0.043797 22.912232 23.058040 -0.000092 -0.000693 23.058065 0.000293 22.620593 0.000000 5 Zn 29.966859 20.735327 14.662091 0.613956 111.864773 0.22713245E+04 0.75987959E+05 18.704059 15.448099 0.467155 1.955277 0.996509 52.477736 147.672877 0.464663 0.394005 -1.146376 -0.045680 0.026372 0.018648 0.055946 0.050640 0.035808 -0.020680 -0.058498 0.087745 -0.087722 0.043851 0.043871 22.913961 22.768432 0.167842 0.118683 22.962494 -0.068556 23.010956 0.000000 6 Zn 32.940750 15.584397 14.662091 0.614135 111.850461 0.22710051E+04 0.75974445E+05 18.702674 15.447137 0.467336 1.955358 0.996502 52.473225 147.656421 0.464673 0.394012 -1.146373 -0.000011 -0.052867 0.018696 0.056075 0.000003 -0.000025 0.041258 0.116744 0.087570 -0.087549 0.043752 0.043797 22.912232 23.058029 -0.000684 0.000144 22.669389 0.137705 23.009277 0.000000 7 Zn 35.914641 20.735327 14.662091 0.614131 111.847705 0.22709507E+04 0.75972015E+05 18.702236 15.446855 0.467344 1.955361 0.996502 52.472830 147.653741 0.464683 0.394007 -1.146379 0.045781 0.026442 0.018697 0.056077 -0.050561 -0.035752 -0.020619 -0.058412 0.087572 -0.087573 0.043770 0.043802 22.911587 22.766487 -0.168518 -0.119161 22.959749 -0.068998 23.008524 0.000000 8 Zn 32.940750 19.018351 9.805747 0.614135 111.850455 0.22710051E+04 0.75974443E+05 18.702674 15.447137 0.467335 1.955358 0.996502 52.473224 147.656420 0.464673 0.394012 -1.146373 -0.000011 0.000004 -0.056075 0.056075 -0.000022 0.000011 -0.000015 0.000006 -0.262645 -0.087548 0.043752 0.043797 22.912232 23.058039 -0.000092 -0.000693 23.058064 0.000293 22.620592 0.000000 9 Zn 10.980250 6.339450 4.482668 0.433158 134.044001 0.18866904E+04 0.60540560E+05 22.476114 15.124808 0.706094 2.010868 0.992872 55.129604 154.264021 0.419807 0.454685 -1.100906 0.000001 0.000000 0.000000 0.000001 -0.000005 -0.000003 -0.000001 -0.000003 0.000005 -0.000002 0.000001 0.000002 38.045419 38.045549 -0.000218 -0.000154 38.045384 0.000068 38.045325 0.000000 10 Zn 32.940750 19.018351 13.448005 0.433158 134.043999 0.18866904E+04 0.60540559E+05 22.476114 15.124808 0.706094 2.010868 0.992872 55.129604 154.264022 0.419807 0.454685 -1.100906 -0.000001 -0.000000 -0.000000 0.000001 -0.000005 -0.000003 -0.000001 -0.000003 0.000005 -0.000002 0.000001 0.000002 38.045419 38.045550 -0.000218 -0.000154 38.045384 0.000068 38.045325 0.000000 11 H 10.980250 12.030755 5.616245 0.156166 1.183817 0.88958044E+01 0.90166320E+02 1.898851 1.784182 -1.199421 2.337360 0.995684 3.519042 10.188480 0.450321 1.341913 -0.696794 -0.000001 0.023984 -0.028133 0.036969 0.000002 -0.000000 -0.001416 -0.024051 -0.012337 -0.009970 -0.004222 0.014191 1.950981 1.473841 0.000000 0.000003 1.996860 -0.208304 2.382242 -0.000000 12 H 13.340565 2.010874 1.421902 0.156166 1.183942 0.88969188E+01 0.90180010E+02 1.898978 1.784294 -1.199368 2.337383 0.995685 3.518896 10.188034 0.450309 1.341913 -0.696797 0.036817 -0.002728 -0.001929 0.036968 -0.007389 -0.005225 0.007851 0.002153 -0.013256 -0.009970 -0.004223 0.014193 1.951114 2.450355 0.091654 0.064809 1.777351 0.214556 1.625637 -0.000000 13 H 8.619935 2.010874 1.421902 0.156168 1.183832 0.88958277E+01 0.90165510E+02 1.898805 1.784142 -1.199106 2.337499 0.995695 3.518664 10.186919 0.450348 1.341850 -0.696811 -0.036816 -0.002728 -0.001929 0.036967 0.007385 0.005222 0.007851 0.002153 -0.013256 -0.009970 -0.004218 0.014189 1.950930 2.450105 -0.091630 -0.064791 1.777185 0.214517 1.625499 -0.000000 14 H 10.980250 9.305299 9.470623 0.156166 1.183817 0.88958031E+01 0.90166306E+02 1.898851 1.784182 -1.199421 2.337359 0.995684 3.519044 10.188487 0.450321 1.341913 -0.696794 -0.000001 -0.018529 0.031990 0.036969 0.000000 0.000002 0.004617 -0.006989 0.038850 -0.009970 -0.004222 0.014191 1.950981 1.473841 0.000003 -0.000001 2.208493 -0.283128 2.170608 -0.000000 15 H 6.051435 6.459646 1.421902 0.156166 1.184002 0.88974461E+01 0.90186589E+02 1.899027 1.784334 -1.199416 2.337362 0.995684 3.518991 10.188341 0.450310 1.341894 -0.696801 -0.020771 -0.030521 -0.001928 0.036969 0.004626 0.009409 0.000598 0.011718 -0.013252 -0.009969 -0.004221 0.014189 1.951167 1.866276 0.245613 0.153412 2.361553 -0.163411 1.625672 -0.000000 16 H 15.909065 3.493798 5.616245 0.156166 1.183782 0.88954976E+01 0.90162506E+02 1.898830 1.784166 -1.199368 2.337382 0.995685 3.518943 10.188181 0.450318 1.341935 -0.696791 0.020770 -0.011991 -0.028132 0.036968 -0.010414 -0.001225 0.000706 0.012029 -0.012337 -0.009970 -0.004222 0.014191 1.950958 1.866085 -0.226469 -0.180387 1.604581 0.104146 2.382207 -0.000000 17 H 13.548750 4.856526 9.470623 0.156168 1.183647 0.88941910E+01 0.90145306E+02 1.898629 1.783991 -1.199112 2.337497 0.995695 3.518718 10.187067 0.450359 1.341869 -0.696804 -0.016046 0.009264 0.031989 0.036967 -0.003029 0.003999 -0.002307 0.003495 0.038847 -0.009971 -0.004219 0.014191 1.950744 2.024570 -0.318043 -0.245146 1.657325 0.141535 2.170337 -0.000000 18 H 8.411750 10.547831 1.421902 0.156166 1.183978 0.88972300E+01 0.90183879E+02 1.899000 1.784311 -1.199421 2.337360 0.995684 3.518996 10.188337 0.450313 1.341892 -0.696801 0.016046 0.033250 -0.001928 0.036969 -0.002761 0.004186 -0.008450 -0.013877 -0.013255 -0.009970 -0.004223 0.014193 1.951138 2.024997 0.337258 0.218219 2.202765 -0.051152 1.625652 -0.000000 19 H 8.411750 4.856526 9.470623 0.156166 1.183977 0.88972221E+01 0.90183784E+02 1.898999 1.784310 -1.199421 2.337360 0.995684 3.518995 10.188335 0.450313 1.341892 -0.696800 0.016046 0.009265 0.031991 0.036969 0.003027 -0.003999 -0.002308 0.003492 0.038854 -0.009970 -0.004223 0.014193 1.951137 2.024997 0.318159 0.245230 1.657625 0.141584 2.170791 -0.000000 20 H 15.909065 6.459646 1.421902 0.156166 1.183781 0.88954929E+01 0.90162451E+02 1.898829 1.784166 -1.199368 2.337382 0.995685 3.518943 10.188182 0.450317 1.341935 -0.696790 0.020770 -0.030520 -0.001928 0.036968 -0.004626 -0.009410 0.000598 0.011722 -0.013256 -0.009970 -0.004222 0.014192 1.950957 1.866085 -0.245561 -0.153388 2.361263 -0.163381 1.625524 -0.000000 21 H 13.548750 10.547831 1.421902 0.156168 1.183647 0.88941902E+01 0.90145298E+02 1.898629 1.783991 -1.199112 2.337497 0.995695 3.518717 10.187065 0.450359 1.341870 -0.696804 -0.016046 0.033248 -0.001929 0.036967 0.002761 -0.004188 -0.008448 -0.013874 -0.013260 -0.009971 -0.004219 0.014190 1.950744 2.024570 -0.337140 -0.218138 2.202296 -0.051142 1.625367 -0.000000 22 H 6.051435 3.493798 5.616245 0.156166 1.184003 0.88974506E+01 0.90186644E+02 1.899027 1.784334 -1.199416 2.337362 0.995684 3.518991 10.188341 0.450310 1.341894 -0.696801 -0.020771 -0.011991 -0.028133 0.036969 0.010413 0.001225 0.000706 0.012024 -0.012334 -0.009969 -0.004221 0.014189 1.951167 1.866276 0.226509 0.180429 1.604726 0.104167 2.382500 -0.000000 23 H 28.011935 21.864003 12.314428 0.156166 1.183782 0.88954962E+01 0.90162488E+02 1.898829 1.784166 -1.199368 2.337382 0.995685 3.518943 10.188180 0.450318 1.341935 -0.696791 -0.020770 0.011991 0.028132 0.036968 -0.010414 -0.001225 0.000706 0.012029 -0.012337 -0.009970 -0.004222 0.014192 1.950957 1.866084 -0.226469 -0.180387 1.604581 0.104146 2.382206 -0.000000 24 H 35.509250 14.809970 16.508771 0.156166 1.183977 0.88972245E+01 0.90183809E+02 1.898999 1.784310 -1.199421 2.337360 0.995684 3.518995 10.188333 0.450313 1.341892 -0.696801 -0.016046 -0.033250 0.001928 0.036969 -0.002761 0.004186 -0.008450 -0.013877 -0.013255 -0.009970 -0.004223 0.014193 1.951137 2.024996 0.337258 0.218219 2.202764 -0.051152 1.625652 -0.000000 25 H 37.869565 18.898155 16.508771 0.156166 1.184002 0.88974453E+01 0.90186588E+02 1.899028 1.784335 -1.199416 2.337362 0.995684 3.518991 10.188345 0.450309 1.341895 -0.696800 0.020771 0.030521 0.001928 0.036969 0.004626 0.009409 0.000598 0.011718 -0.013252 -0.009969 -0.004221 0.014189 1.951168 1.866276 0.245613 0.153412 2.361554 -0.163411 1.625672 -0.000000 26 H 30.372250 20.501275 8.460050 0.156168 1.183647 0.88941864E+01 0.90145254E+02 1.898629 1.783991 -1.199112 2.337497 0.995695 3.518717 10.187066 0.450359 1.341870 -0.696804 0.016046 -0.009264 -0.031989 0.036967 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-0.016520 0.086064 -0.062700 -0.044263 -0.009218 0.053482 12.370722 11.509887 -0.000035 -0.000025 15.181498 6.732682 10.420779 0.000001 140 N 32.940750 17.351582 12.269422 0.010556 33.303359 0.39463886E+03 0.88588794E+04 8.632723 6.332384 0.090171 2.082083 0.999068 24.799275 64.830548 0.716079 0.381036 -1.112315 0.000001 -0.135509 -0.095819 0.165964 -0.000002 -0.000002 -0.046077 0.002463 0.062700 -0.044263 -0.009218 0.053481 12.370829 5.660092 -0.000034 -0.000024 17.131644 3.975187 14.320752 0.000001 141 N 34.384214 19.851735 12.269422 0.010556 33.303293 0.39463874E+03 0.88588724E+04 8.632706 6.332384 0.090165 2.082080 0.999068 24.799256 64.830397 0.716080 0.381036 -1.112315 0.117355 0.067754 -0.095819 0.165964 -0.001069 0.039902 0.023037 -0.001235 0.062702 -0.044263 -0.009216 0.053479 12.370763 14.263694 4.967290 -3.442563 8.527934 -1.987554 14.320661 0.000001 142 N 31.497286 18.184967 14.626588 0.010555 33.303311 0.39463773E+03 0.88588436E+04 8.632706 6.332369 0.090187 2.082089 0.999068 24.799216 64.830265 0.716082 0.381035 -1.112316 -0.117353 -0.067755 0.095818 0.165962 -0.037269 0.014305 0.008259 -0.043036 -0.062698 -0.044264 -0.009221 0.053485 12.370798 14.263724 1.589856 -5.830762 12.427794 -3.366348 10.420875 0.000001 143 Cl 10.980140 11.725130 2.578610 -0.457080 123.062599 0.32307681E+04 0.11746205E+06 16.631647 15.254539 1.650888 2.161679 0.999887 72.581047 209.533203 0.623721 0.270099 -1.266053 -0.000026 0.205678 -0.072705 0.218150 -0.000027 0.000020 -0.107258 -0.303407 -0.227488 -0.113791 -0.113749 0.227540 17.412907 14.421987 -0.000299 0.000460 22.397625 -2.819476 15.419108 -0.000003 144 Cl 15.644221 3.646705 2.578610 -0.456948 123.049426 0.32302091E+04 0.11743677E+06 16.630400 15.253162 1.650677 2.161647 0.999886 72.576834 209.517373 0.623752 0.270097 -1.266054 0.177929 -0.102730 -0.072641 0.217920 -0.131498 -0.092983 0.053678 0.151796 -0.227708 -0.113885 -0.113859 0.227743 17.411725 20.402449 -3.453436 -2.441945 16.414833 1.409885 15.417893 -0.000003 145 Cl 6.316059 3.646705 2.578610 -0.457079 123.053451 0.32304631E+04 0.11744795E+06 16.630609 15.253626 1.650964 2.161698 0.999887 72.579939 209.525951 0.623753 0.270093 -1.266064 -0.178136 -0.102820 -0.072705 0.218152 0.131369 0.092892 0.053603 0.151709 -0.227513 -0.113789 -0.113741 0.227530 17.411824 20.402627 3.453140 2.441736 16.414662 1.409233 15.418183 -0.000002 146 Cl 10.980140 6.339514 10.195022 -0.457080 123.062611 0.32307690E+04 0.11746209E+06 16.631649 15.254541 1.650888 2.161679 0.999887 72.581050 209.533220 0.623721 0.270099 -1.266053 -0.000026 0.000012 0.218150 0.218150 0.000010 -0.000032 -0.000001 -0.000037 0.682621 -0.113791 -0.113749 0.227540 17.412907 14.421989 0.000334 -0.000435 14.422350 0.000214 23.394382 -0.000002 147 Cl 28.276779 21.711096 15.352063 -0.456948 123.049418 0.32302088E+04 0.11743676E+06 16.630399 15.253161 1.650677 2.161647 0.999886 72.576834 209.517369 0.623752 0.270097 -1.266054 -0.177929 0.102730 0.072641 0.217920 -0.131498 -0.092983 0.053678 0.151796 -0.227707 -0.113885 -0.113858 0.227743 17.411724 20.402448 -3.453436 -2.441945 16.414832 1.409885 15.417892 -0.000002 148 Cl 32.940860 13.632671 15.352063 -0.457080 123.062632 0.32307692E+04 0.11746210E+06 16.631651 15.254542 1.650888 2.161679 0.999887 72.581052 209.533231 0.623721 0.270099 -1.266053 0.000026 -0.205678 0.072705 0.218150 -0.000027 0.000020 -0.107258 -0.303407 -0.227488 -0.113791 -0.113748 0.227540 17.412910 14.421990 -0.000299 0.000460 22.397630 -2.819477 15.419111 -0.000003 149 Cl 37.604941 21.711096 15.352063 -0.457079 123.053527 0.32304656E+04 0.11744807E+06 16.630618 15.253634 1.650963 2.161698 0.999887 72.579949 209.526011 0.623753 0.270093 -1.266064 0.178136 0.102820 0.072705 0.218152 0.131369 0.092892 0.053602 0.151709 -0.227513 -0.113789 -0.113740 0.227530 17.411833 20.402638 3.453143 2.441738 16.414671 1.409234 15.418191 -0.000002 150 Cl 32.940860 19.018287 7.735651 -0.457080 123.062637 0.32307699E+04 0.11746213E+06 16.631652 15.254544 1.650888 2.161679 0.999887 72.581054 209.533242 0.623721 0.270099 -1.266053 0.000026 -0.000012 -0.218150 0.218150 0.000010 -0.000032 -0.000001 -0.000037 0.682620 -0.113791 -0.113749 0.227540 17.412910 14.421991 0.000334 -0.000435 14.422353 0.000214 23.394386 -0.000002 151 O 10.980250 13.527373 7.765416 -0.156943 27.268017 0.27535223E+03 0.55824437E+04 7.378800 5.040844 0.442900 2.283199 0.998952 21.700159 51.857255 0.873014 0.346058 -1.153048 0.000000 -0.079467 0.112383 0.137641 0.000000 0.000000 0.106615 -0.217202 0.066427 -0.119672 -0.053246 0.172918 11.880184 4.590464 0.000004 0.000003 18.761338 9.153629 12.288750 -0.000001 152 O 12.449847 0.000000 0.000000 -0.156945 27.267398 0.27534695E+03 0.55823183E+04 7.378705 5.040807 0.442872 2.283189 0.998952 21.700233 51.857602 0.873013 0.346060 -1.153045 -0.137642 0.000001 0.000001 0.137642 0.000000 0.000000 0.137931 -0.128635 -0.066429 -0.119675 -0.053246 0.172921 11.879936 5.816080 0.000050 0.000035 18.352354 9.731165 11.471375 -0.000001 153 O 9.510653 0.000000 0.000000 -0.156945 27.267397 0.27534695E+03 0.55823182E+04 7.378704 5.040807 0.442872 2.283189 0.998952 21.700234 51.857603 0.873013 0.346060 -1.153045 0.137642 -0.000001 -0.000001 0.137642 0.000000 0.000000 0.137931 -0.128635 -0.066429 -0.119675 -0.053246 0.172921 11.879935 5.816079 0.000050 0.000035 18.352352 9.731164 11.471374 -0.000001 154 O 10.980250 11.830428 10.165257 -0.156943 27.268018 0.27535223E+03 0.55824438E+04 7.378800 5.040844 0.442900 2.283199 0.998952 21.700159 51.857255 0.873014 0.346058 -1.153048 0.000000 0.079467 -0.112383 0.137641 0.000000 0.000000 0.106615 -0.217202 0.066427 -0.119672 -0.053246 0.172918 11.880184 4.590464 0.000004 0.000003 18.761339 9.153630 12.288750 -0.000001 155 O 4.755327 8.236467 0.000000 -0.156943 27.267258 0.27534554E+03 0.55822814E+04 7.378675 5.040792 0.442888 2.283195 0.998952 21.700177 51.857395 0.873015 0.346059 -1.153045 0.068820 0.119201 -0.000000 0.137641 -0.055700 0.119451 -0.068966 0.064315 -0.066430 -0.119675 -0.053244 0.172920 11.879875 15.218205 -5.428320 8.427400 8.950088 -4.865549 11.471332 -0.000001 156 O 17.205173 2.745489 7.765416 -0.156945 27.268140 0.27535343E+03 0.55824754E+04 7.378826 5.040857 0.442884 2.283193 0.998952 21.700215 51.857462 0.873012 0.346058 -1.153047 -0.068822 0.039734 0.112384 0.137643 -0.094051 0.092332 -0.053308 0.108601 0.066427 -0.119672 -0.053247 0.172919 11.880234 15.218645 -6.136184 7.927319 8.133216 -4.576849 12.288841 -0.000001 157 O 15.735577 3.593961 10.165257 -0.156945 27.268141 0.27535343E+03 0.55824756E+04 7.378826 5.040857 0.442884 2.283193 0.998952 21.700215 51.857462 0.873012 0.346058 -1.153047 0.068822 -0.039734 -0.112384 0.137643 -0.094051 0.092332 -0.053308 0.108601 0.066427 -0.119672 -0.053247 0.172919 11.880234 15.218645 -6.136184 7.927319 8.133217 -4.576849 12.288841 -0.000001 158 O 6.224923 10.781884 0.000000 -0.156943 27.267261 0.27534556E+03 0.55822819E+04 7.378676 5.040792 0.442888 2.283195 0.998952 21.700177 51.857396 0.873015 0.346059 -1.153045 -0.068820 -0.119201 0.000000 0.137641 -0.055700 0.119451 -0.068966 0.064315 -0.066430 -0.119675 -0.053244 0.172920 11.879877 15.218207 -5.428321 8.427401 8.950089 -4.865550 11.471334 -0.000001 159 O 6.224923 3.593961 10.165257 -0.156943 27.267280 0.27534549E+03 0.55822802E+04 7.378679 5.040791 0.442888 2.283195 0.998952 21.700177 51.857395 0.873015 0.346059 -1.153045 -0.068820 -0.039733 -0.112383 0.137641 0.094053 -0.092331 -0.053308 0.108603 0.066433 -0.119676 -0.053244 0.172920 11.879890 15.218223 6.136000 -7.927018 8.133016 -4.576679 12.288431 -0.000001 160 O 17.205173 8.236467 0.000000 -0.156945 27.268120 0.27535349E+03 0.55824768E+04 7.378822 5.040857 0.442884 2.283193 0.998952 21.700215 51.857462 0.873012 0.346058 -1.153047 -0.068822 0.119202 0.000000 0.137643 0.055701 -0.119449 -0.068965 0.064317 -0.066424 -0.119672 -0.053247 0.172919 11.880220 15.218628 5.428543 -8.427674 8.950369 -4.865748 11.471664 -0.000001 161 O 15.735577 10.781884 0.000000 -0.156945 27.268120 0.27535348E+03 0.55824767E+04 7.378822 5.040857 0.442883 2.283193 0.998952 21.700215 51.857462 0.873012 0.346058 -1.153047 0.068822 -0.119202 -0.000000 0.137643 0.055701 -0.119449 -0.068965 0.064317 -0.066424 -0.119672 -0.053247 0.172919 11.880220 15.218628 5.428543 -8.427674 8.950369 -4.865748 11.471664 -0.000001 162 O 4.755327 2.745489 7.765416 -0.156943 27.267281 0.27534550E+03 0.55822805E+04 7.378680 5.040791 0.442888 2.283195 0.998952 21.700177 51.857396 0.873015 0.346059 -1.153045 0.068820 0.039733 0.112383 0.137641 0.094053 -0.092331 -0.053308 0.108603 0.066433 -0.119676 -0.053244 0.172920 11.879890 15.218224 6.136001 -7.927019 8.133016 -4.576679 12.288431 -0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is -0.000055 The total net atomic charge of the unit cell is 0.000009 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= 1561226 The rms potential error without charges in kcal/mol is= 5.36414 The rms potential error with partial charges in kcal/mol is= 2.50409 The RRMSE value at monopole order= 0.46682 The rms potential error with partial charges and cloud penetration in kcal/mol is= 2.51041 The RRMSE value at monopole order with cloud penetration is= 0.46800 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.54285 The RRMSE value at dipole order= 0.10120 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.53777 The RRMSE value at dipole order with cloud penetration= 0.10025 ****************************************************** 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.