118 jmolscript: load "" {1 1 1} spacegroup "x,y,z" unitcell [{ 20.636200 0.000000 0.000000 }, { 10.318100 17.871473 0.000000 }, { 10.318100 5.957158 16.849387 }] Zn 10.317997 7.786899 3.565499 0.946961 Zn 11.902547 5.042377 3.565499 0.946906 Zn 8.733446 5.042377 3.565499 0.946962 Zn 10.317997 5.957217 6.153059 0.946961 Zn 29.369853 18.786254 13.283888 0.946906 Zn 30.954403 16.041732 13.283888 0.946961 Zn 32.538954 18.786254 13.283888 0.946962 Zn 30.954403 17.871414 10.696328 0.946961 H 5.361285 6.569553 0.960415 0.112057 H 13.326858 4.220051 9.054861 0.112053 H 7.309342 9.943688 0.960415 0.112058 H 15.274915 3.095339 5.873696 0.112055 H 7.309342 4.220051 9.054861 0.112058 H 13.326858 9.943688 0.960415 0.112053 H 5.361285 3.095339 5.873696 0.112057 H 15.274915 6.569553 0.960415 0.112056 H 10.318100 11.680795 5.873696 0.112059 H 8.370043 1.358232 0.960415 0.112052 H 10.318100 9.431372 9.054861 0.112059 H 12.266157 1.358232 0.960415 0.112055 H 32.902357 22.470399 15.888972 0.112052 H 30.954300 14.397259 7.794526 0.112059 H 29.006243 22.470399 15.888972 0.112055 H 30.954300 12.147836 10.975691 0.112059 H 33.963058 19.608580 7.794526 0.112058 H 25.997485 17.259078 15.888972 0.112056 H 35.911115 20.733292 10.975691 0.112057 H 27.945542 13.884943 15.888972 0.112053 H 25.997485 20.733292 10.975691 0.112055 H 35.911115 17.259078 15.888972 0.112057 H 27.945542 19.608580 7.794526 0.112052 H 33.963058 13.884943 15.888972 0.112058 C 5.606856 7.452404 0.798661 -0.023935 C 13.968644 3.849515 8.492091 -0.023945 C 6.667556 9.289592 0.798661 -0.023936 C 15.029344 3.237120 6.759974 -0.023941 C 6.667556 3.849515 8.492091 -0.023934 C 13.968644 9.289592 0.798661 -0.023945 C 5.606856 3.237120 6.759974 -0.023936 C 15.029344 7.452404 0.798661 -0.023941 C 10.318100 11.397234 6.759974 -0.023934 C 9.257399 1.129477 0.798661 -0.023945 C 10.318100 10.172443 8.492091 -0.023936 C 11.378801 1.129477 0.798661 -0.023940 C 32.015001 22.699154 16.050726 -0.023947 C 30.954300 13.656188 8.357296 -0.023934 C 29.893599 22.699154 16.050726 -0.023939 C 30.954300 12.431397 10.089413 -0.023936 C 34.604844 19.979116 8.357296 -0.023936 C 26.243056 16.376227 16.050726 -0.023939 C 35.665544 20.591511 10.089413 -0.023935 C 27.303756 14.539039 16.050726 -0.023947 C 26.243056 20.591511 10.089413 -0.023940 C 35.665544 16.376227 16.050726 -0.023937 C 27.303756 19.979116 8.357296 -0.023947 C 34.604844 14.539039 16.050726 -0.023934 C 7.805436 7.407845 2.160765 0.599167 C 6.750307 8.017024 1.299256 -0.099991 C 12.830764 4.506471 6.263928 0.599028 C 13.885893 3.897292 7.125437 -0.099996 C 7.805436 4.506471 6.263928 0.599167 C 6.750307 3.897292 7.125437 -0.099991 C 12.830764 7.407845 2.160765 0.599028 C 13.885893 8.017024 1.299256 -0.099996 C 10.318100 8.858532 6.263928 0.599167 C 10.318100 10.076890 7.125437 -0.099991 C 10.318100 3.055784 2.160765 0.599028 C 10.318100 1.837426 1.299256 -0.099996 C 30.954300 20.772847 14.688622 0.599028 C 30.954300 21.991205 15.550131 -0.099996 C 30.954300 14.970099 10.585459 0.599167 C 30.954300 13.751741 9.723950 -0.099991 C 33.466964 19.322160 10.585459 0.599167 C 34.522093 19.931339 9.723950 -0.099991 C 28.441636 16.420786 14.688622 0.599028 C 27.386507 15.811607 15.550131 -0.099996 C 28.441636 19.322160 10.585459 0.599028 C 27.386507 19.931339 9.723950 -0.099996 C 33.466964 16.420786 14.688622 0.599167 C 34.522093 15.811607 15.550131 -0.099991 C 4.817315 8.343833 0.000000 -0.053025 C 15.135415 3.175880 8.982745 -0.053026 C 5.500785 9.527640 0.000000 -0.053009 C 15.818885 2.781278 7.866642 -0.053010 C 5.500785 3.175880 8.982745 -0.053025 C 15.135415 9.527640 0.000000 -0.053026 C 4.817315 2.781278 7.866642 -0.053009 C 15.818885 8.343833 0.000000 -0.053010 C 10.318100 12.308918 7.866642 -0.053024 C 9.634629 0.000000 0.000000 -0.053026 C 10.318100 11.519713 8.982745 -0.053008 C 11.001571 0.000000 0.000000 -0.053011 O 10.318100 5.957158 4.212347 -1.028431 O 30.954300 17.871473 12.637040 -1.028431 O 8.767083 8.187041 2.474164 -0.541192 O 13.024744 4.394476 5.006964 -0.541040 O 7.611456 6.185436 2.474164 -0.541193 O 11.869117 5.061678 6.894095 -0.541003 O 7.611456 4.394476 5.006964 -0.541192 O 13.024744 6.185436 2.474164 -0.541040 O 8.767083 5.061678 6.894095 -0.541192 O 11.869117 8.187041 2.474164 -0.541003 O 10.318100 7.748118 6.894095 -0.541193 O 11.473727 3.498996 2.474164 -0.541040 O 10.318100 9.082521 5.006964 -0.541193 O 9.162473 3.498996 2.474164 -0.541003 O 29.798673 20.329635 14.375223 -0.541040 O 30.954300 14.746110 11.842423 -0.541193 O 32.109927 20.329635 14.375223 -0.541003 O 30.954300 16.080513 9.955292 -0.541193 O 33.660944 19.434155 11.842423 -0.541193 O 29.403283 15.641590 14.375223 -0.541003 O 32.505317 18.766953 9.955292 -0.541192 O 28.247656 17.643195 14.375223 -0.541040 O 29.403283 18.766953 9.955292 -0.541003 O 32.505317 15.641590 14.375223 -0.541192 O 28.247656 19.434155 11.842423 -0.541040 O 33.660944 17.643195 14.375223 -0.541193 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 10.317997 7.786899 3.565499 0.946961 89.987251 0.17410264E+04 0.54633067E+05 16.749927 13.900519 0.086616 1.899133 0.998493 45.554108 125.136884 0.468995 0.416186 -1.128048 -0.000284 0.047862 -0.016748 0.050708 -0.000052 0.000088 -0.058486 -0.165632 -0.124126 -0.062163 -0.062004 0.124167 21.988230 24.014957 -0.000217 0.002218 18.608786 1.912826 23.340947 0.000001 2 Zn 11.902547 5.042377 3.565499 0.946906 89.986253 0.17410620E+04 0.54634426E+05 16.749750 13.900570 0.086941 1.899230 0.998493 45.554902 125.139074 0.468999 0.416181 -1.128052 0.041072 -0.023712 -0.016767 0.050302 -0.071724 -0.050716 0.029275 0.082808 -0.124210 -0.062118 -0.062104 0.124222 21.987761 19.961237 2.340019 1.654646 22.663238 -0.955390 23.338807 0.000001 3 Zn 8.733446 5.042377 3.565499 0.946962 89.985705 0.17409884E+04 0.54631525E+05 16.749658 13.900298 0.086613 1.899132 0.998493 45.553979 125.135742 0.469002 0.416182 -1.128051 -0.041592 -0.023685 -0.016748 0.050709 0.071691 0.050693 0.029160 0.082891 -0.124130 -0.062162 -0.061996 0.124158 21.987857 19.960226 -2.340988 -1.655322 22.662842 -0.958355 23.340503 0.000000 4 Zn 10.317997 5.957217 6.153059 0.946961 89.987249 0.17410262E+04 0.54633058E+05 16.749928 13.900518 0.086617 1.899133 0.998493 45.554107 125.136885 0.468995 0.416186 -1.128048 -0.000284 0.000164 0.050707 0.050708 0.000066 -0.000079 0.000042 -0.000091 0.372499 -0.062163 -0.062003 0.124166 21.988235 24.014983 0.002012 -0.000939 24.017425 0.000571 17.932296 0.000000 5 Zn 29.369853 18.786254 13.283888 0.946906 89.986256 0.17410620E+04 0.54634426E+05 16.749750 13.900570 0.086941 1.899230 0.998493 45.554902 125.139075 0.468999 0.416181 -1.128052 -0.041072 0.023712 0.016767 0.050302 -0.071724 -0.050716 0.029275 0.082808 -0.124210 -0.062118 -0.062104 0.124222 21.987762 19.961238 2.340017 1.654648 22.663238 -0.955389 23.338809 0.000001 6 Zn 30.954403 16.041732 13.283888 0.946961 89.987249 0.17410264E+04 0.54633066E+05 16.749927 13.900519 0.086616 1.899133 0.998493 45.554108 125.136883 0.468995 0.416186 -1.128048 0.000284 -0.047862 0.016748 0.050708 -0.000052 0.000088 -0.058486 -0.165632 -0.124126 -0.062163 -0.062004 0.124167 21.988229 24.014956 -0.000218 0.002220 18.608785 1.912825 23.340947 0.000001 7 Zn 32.538954 18.786254 13.283888 0.946962 89.985703 0.17409884E+04 0.54631525E+05 16.749658 13.900298 0.086613 1.899132 0.998493 45.553979 125.135741 0.469002 0.416182 -1.128051 0.041592 0.023685 0.016748 0.050709 0.071691 0.050693 0.029160 0.082891 -0.124130 -0.062162 -0.061996 0.124158 21.987856 19.960226 -2.340989 -1.655322 22.662841 -0.958355 23.340502 0.000000 8 Zn 30.954403 17.871414 10.696328 0.946961 89.987253 0.17410262E+04 0.54633060E+05 16.749928 13.900518 0.086616 1.899133 0.998493 45.554108 125.136888 0.468995 0.416186 -1.128048 0.000284 -0.000164 -0.050707 0.050708 0.000066 -0.000079 0.000042 -0.000091 0.372499 -0.062163 -0.062003 0.124166 21.988236 24.014984 0.002011 -0.000938 24.017427 0.000572 17.932296 0.000000 9 H 5.361285 6.569553 0.960415 0.112057 1.236788 0.89221538E+01 0.88221106E+02 1.783115 1.661085 -0.823335 2.493917 0.999524 3.204479 8.431019 0.534143 1.159699 -0.741356 -0.010792 -0.040019 0.007539 0.042129 0.009533 0.002608 -0.001580 -0.011218 -0.026433 -0.010967 -0.004500 0.015466 1.833238 1.571942 0.107169 0.066311 2.385605 -0.282205 1.542166 -0.000000 10 H 13.326858 4.220051 9.054861 0.112053 1.236940 0.89235166E+01 0.88237985E+02 1.783268 1.661219 -0.823425 2.493869 0.999523 3.204618 8.431558 0.534118 1.159709 -0.741354 -0.029259 0.016892 0.025165 0.042128 -0.005725 -0.008186 0.004726 0.006611 0.026120 -0.010964 -0.004505 0.015469 1.833398 2.089575 -0.397038 -0.290216 1.631117 0.167557 1.779502 -0.000000 11 H 7.309342 9.943688 0.960415 0.112058 1.236615 0.89206468E+01 0.88202445E+02 1.782926 1.660925 -0.823331 2.493919 0.999524 3.204414 8.430657 0.534179 1.159671 -0.741360 0.029261 0.029356 0.007539 0.042129 0.009624 0.002672 -0.001468 -0.010903 -0.026433 -0.010966 -0.004501 0.015467 1.833036 2.089129 0.405840 0.277500 1.867964 0.083661 1.542016 -0.000000 12 H 15.274915 3.095339 5.873696 0.112055 1.236909 0.89232371E+01 0.88234502E+02 1.783238 1.661193 -0.823396 2.493886 0.999523 3.204572 8.431394 0.534123 1.159708 -0.741354 0.010793 -0.006232 -0.040243 0.042128 -0.005636 -0.008121 0.004689 0.006506 0.026747 -0.010965 -0.004503 0.015468 1.833366 1.572043 -0.098251 -0.078945 1.458592 0.045579 2.469463 -0.000000 13 H 7.309342 4.220051 9.054861 0.112058 1.236617 0.89206608E+01 0.88202629E+02 1.782930 1.660927 -0.823330 2.493919 0.999524 3.204413 8.430660 0.534178 1.159673 -0.741360 0.029261 0.016893 0.025164 0.042129 0.005727 0.008183 0.004725 0.006614 0.026118 -0.010966 -0.004500 0.015467 1.833040 2.089134 0.396911 0.290131 1.630820 0.167506 1.779166 -0.000000 14 H 13.326858 9.943688 0.960415 0.112053 1.236930 0.89234302E+01 0.88236862E+02 1.783253 1.661207 -0.823424 2.493870 0.999523 3.204610 8.431507 0.534123 1.159703 -0.741355 -0.029259 0.029357 0.007538 0.042128 -0.009626 -0.002669 -0.001468 -0.010906 -0.026432 -0.010964 -0.004505 0.015469 1.833383 2.089556 -0.405960 -0.277588 1.868316 0.083687 1.542276 -0.000000 15 H 5.361285 3.095339 5.873696 0.112057 1.236793 0.89222055E+01 0.88221765E+02 1.783122 1.661092 -0.823338 2.493916 0.999524 3.204485 8.431048 0.534141 1.159702 -0.741355 -0.010792 -0.006232 -0.040243 0.042129 0.005636 0.008118 0.004687 0.006509 0.026748 -0.010967 -0.004500 0.015466 1.833245 1.571948 0.098242 0.078937 1.458510 0.045575 2.469277 -0.000000 16 H 15.274915 6.569553 0.960415 0.112056 1.236903 0.89231766E+01 0.88233717E+02 1.783228 1.661184 -0.823395 2.493886 0.999523 3.204565 8.431355 0.534126 1.159704 -0.741355 0.010793 -0.040018 0.007539 0.042128 -0.009535 -0.002606 -0.001579 -0.011220 -0.026432 -0.010965 -0.004503 0.015468 1.833355 1.572034 -0.107179 -0.066317 2.385777 -0.282234 1.542255 -0.000000 17 H 10.318100 11.680795 5.873696 0.112059 1.236832 0.89225189E+01 0.88225382E+02 1.783142 1.661109 -0.823334 2.493917 0.999524 3.204468 8.430948 0.534146 1.159685 -0.741360 0.000000 0.012462 -0.040243 0.042129 -0.000001 -0.000000 -0.009374 -0.013017 0.026748 -0.010967 -0.004500 0.015466 1.833266 1.401802 0.000001 -0.000001 1.628686 -0.091150 2.469311 -0.000000 18 H 8.370043 1.358232 0.960415 0.112052 1.236889 0.89230914E+01 0.88232932E+02 1.783230 1.661187 -0.823426 2.493869 0.999523 3.204623 8.431594 0.534119 1.159719 -0.741350 -0.040053 0.010660 0.007538 0.042128 -0.000090 -0.000064 0.003045 0.022125 -0.026432 -0.010964 -0.004505 0.015469 1.833359 2.275163 -0.298774 -0.211265 1.682655 0.198550 1.542258 -0.000000 19 H 10.318100 9.431372 9.054861 0.112059 1.236835 0.89225480E+01 0.88225755E+02 1.783147 1.661113 -0.823336 2.493917 0.999524 3.204471 8.430964 0.534145 1.159687 -0.741359 0.000000 -0.033788 0.025164 0.042129 -0.000000 -0.000001 -0.009449 -0.013228 0.026117 -0.010967 -0.004500 0.015466 1.833271 1.401805 -0.000001 0.000001 2.318623 -0.335079 1.779384 -0.000000 20 H 12.266157 1.358232 0.960415 0.112055 1.236684 0.89212830E+01 0.88210519E+02 1.783010 1.660998 -0.823390 2.493888 0.999523 3.204507 8.431053 0.534159 1.159691 -0.741355 0.040054 0.010662 0.007539 0.042129 0.000091 0.000064 0.003046 0.022125 -0.026433 -0.010965 -0.004504 0.015469 1.833124 2.274843 0.298709 0.211219 1.682447 0.198506 1.542083 -0.000000 21 H 32.902357 22.470399 15.888972 0.112052 1.236892 0.89231199E+01 0.88233296E+02 1.783234 1.661190 -0.823427 2.493868 0.999523 3.204627 8.431612 0.534118 1.159720 -0.741350 0.040053 -0.010660 -0.007538 0.042128 -0.000090 -0.000064 0.003045 0.022126 -0.026432 -0.010964 -0.004505 0.015469 1.833362 2.275168 -0.298774 -0.211265 1.682658 0.198551 1.542261 -0.000000 22 H 30.954300 14.397259 7.794526 0.112059 1.236834 0.89225393E+01 0.88225640E+02 1.783145 1.661112 -0.823334 2.493917 0.999524 3.204470 8.430958 0.534145 1.159686 -0.741360 -0.000000 0.033787 -0.025164 0.042129 -0.000000 -0.000001 -0.009449 -0.013228 0.026117 -0.010967 -0.004500 0.015466 1.833270 1.401804 -0.000001 0.000001 2.318622 -0.335079 1.779382 -0.000000 23 H 29.006243 22.470399 15.888972 0.112055 1.236682 0.89212614E+01 0.88210235E+02 1.783007 1.660995 -0.823389 2.493889 0.999523 3.204505 8.431039 0.534161 1.159689 -0.741356 -0.040054 -0.010662 -0.007539 0.042128 0.000090 0.000064 0.003046 0.022125 -0.026433 -0.010965 -0.004504 0.015469 1.833121 2.274838 0.298709 0.211219 1.682444 0.198505 1.542080 -0.000000 24 H 30.954300 12.147836 10.975691 0.112059 1.236832 0.89225258E+01 0.88225467E+02 1.783143 1.661110 -0.823336 2.493917 0.999524 3.204470 8.430954 0.534146 1.159685 -0.741360 -0.000000 -0.012462 0.040243 0.042129 -0.000001 -0.000000 -0.009374 -0.013017 0.026748 -0.010967 -0.004500 0.015466 1.833266 1.401802 0.000001 -0.000001 1.628686 -0.091150 2.469311 -0.000000 25 H 33.963058 19.608580 7.794526 0.112058 1.236619 0.89206817E+01 0.88202898E+02 1.782933 1.660930 -0.823331 2.493919 0.999524 3.204415 8.430672 0.534177 1.159674 -0.741360 -0.029261 -0.016893 -0.025164 0.042129 0.005727 0.008183 0.004725 0.006614 0.026118 -0.010966 -0.004501 0.015467 1.833043 2.089137 0.396912 0.290132 1.630823 0.167507 1.779170 -0.000000 26 H 25.997485 17.259078 15.888972 0.112056 1.236898 0.89231297E+01 0.88233119E+02 1.783221 1.661178 -0.823393 2.493887 0.999523 3.204559 8.431327 0.534128 1.159702 -0.741356 -0.010793 0.040018 -0.007539 0.042128 -0.009535 -0.002606 -0.001579 -0.011220 -0.026432 -0.010965 -0.004503 0.015468 1.833349 1.572029 -0.107179 -0.066316 2.385768 -0.282232 1.542250 -0.000000 27 H 35.911115 20.733292 10.975691 0.112057 1.236791 0.89221827E+01 0.88221478E+02 1.783119 1.661089 -0.823336 2.493917 0.999524 3.204481 8.431033 0.534142 1.159701 -0.741355 0.010792 0.006232 0.040243 0.042129 0.005636 0.008118 0.004687 0.006509 0.026748 -0.010967 -0.004500 0.015466 1.833242 1.571946 0.098242 0.078937 1.458508 0.045575 2.469274 -0.000000 28 H 27.945542 13.884943 15.888972 0.112053 1.236932 0.89234478E+01 0.88237086E+02 1.783256 1.661209 -0.823426 2.493869 0.999523 3.204612 8.431517 0.534122 1.159704 -0.741355 0.029259 -0.029357 -0.007538 0.042128 -0.009626 -0.002669 -0.001468 -0.010906 -0.026432 -0.010964 -0.004505 0.015469 1.833385 2.089558 -0.405960 -0.277588 1.868318 0.083687 1.542278 -0.000000 29 H 25.997485 20.733292 10.975691 0.112055 1.236908 0.89232242E+01 0.88234339E+02 1.783236 1.661191 -0.823395 2.493886 0.999523 3.204570 8.431386 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2.231669 0.998145 26.537098 67.361441 0.779071 0.343504 -1.155283 0.000041 0.014813 0.014183 0.020508 -0.000044 -0.000039 -0.005803 0.083348 0.192391 -0.073983 0.009609 0.064374 10.784820 5.341178 0.000155 0.000181 8.982249 5.104636 18.031032 0.000001 106 O 9.162473 3.498996 2.474164 -0.541003 33.695820 0.44732388E+03 0.10237780E+05 8.212324 6.401415 0.527017 2.231475 0.998141 26.534468 67.354303 0.779043 0.343527 -1.155260 0.003087 -0.016420 -0.011611 0.020346 -0.051554 -0.036455 -0.020031 0.042399 -0.014071 -0.073922 0.009473 0.064449 10.783952 10.201539 -4.871778 -3.444869 12.986570 5.406291 9.163747 0.000001 107 O 29.798673 20.329635 14.375223 -0.541040 33.696107 0.44732924E+03 0.10237923E+05 8.212283 6.401378 0.527222 2.231523 0.998142 26.535051 67.355625 0.779059 0.343519 -1.155268 0.003027 0.016465 0.011642 0.020391 0.051594 0.036483 -0.020090 0.042508 -0.014096 -0.074015 0.009507 0.064508 10.783901 10.201168 4.871522 3.444689 12.986708 5.406375 9.163829 0.000001 108 O 30.954300 14.746110 11.842423 -0.541193 33.700585 0.44738650E+03 0.10239543E+05 8.212826 6.401643 0.527826 2.231669 0.998145 26.537094 67.361425 0.779071 0.343504 -1.155283 -0.000041 -0.014813 -0.014183 0.020508 -0.000044 -0.000039 -0.005803 0.083347 0.192391 -0.073983 0.009609 0.064374 10.784817 5.341177 0.000156 0.000181 8.982247 5.104634 18.031028 0.000001 109 O 32.109927 20.329635 14.375223 -0.541003 33.695812 0.44732377E+03 0.10237777E+05 8.212322 6.401414 0.527017 2.231475 0.998141 26.534465 67.354290 0.779043 0.343527 -1.155260 -0.003087 0.016420 0.011611 0.020346 -0.051554 -0.036455 -0.020031 0.042399 -0.014071 -0.073922 0.009473 0.064449 10.783950 10.201538 -4.871777 -3.444868 12.986567 5.406290 9.163746 0.000001 110 O 30.954300 16.080513 9.955292 -0.541193 33.700628 0.44738719E+03 0.10239563E+05 8.212835 6.401650 0.527828 2.231670 0.998145 26.537103 67.361472 0.779070 0.343504 -1.155283 -0.000042 -0.018310 -0.009238 0.020508 -0.000051 -0.000028 -0.047842 -0.035555 -0.164318 -0.073983 0.009609 0.064374 10.784831 5.341183 0.000221 0.000086 20.234099 1.126514 6.779211 0.000001 111 O 33.660944 19.434155 11.842423 -0.541193 33.700544 0.44738629E+03 0.10239538E+05 8.212828 6.401650 0.527818 2.231667 0.998145 26.537104 67.361490 0.779069 0.343505 -1.155282 0.012808 0.007443 -0.014184 0.020509 -0.036115 0.005004 0.002929 -0.041603 0.192393 -0.073986 0.009612 0.064374 10.784812 8.071849 1.576716 -4.420636 6.251591 -2.552479 18.030996 0.000001 112 O 29.403283 15.641590 14.375223 -0.541003 33.695839 0.44732383E+03 0.10237777E+05 8.212317 6.401405 0.527026 2.231477 0.998141 26.534453 67.354215 0.779045 0.343526 -1.155261 -0.015763 -0.005536 0.011610 0.020345 -0.044138 -0.000882 0.041585 0.068083 -0.014072 -0.073918 0.009470 0.064449 10.783951 16.509397 -1.229946 -6.404436 6.678697 0.280208 9.163759 0.000001 113 O 32.505317 18.766953 9.955292 -0.541192 33.699984 0.44737784E+03 0.10239287E+05 8.212696 6.401556 0.527822 2.231668 0.998145 26.537027 67.360887 0.779082 0.343501 -1.155287 0.015836 0.009191 -0.009237 0.020508 0.015368 0.041415 0.023944 0.017855 -0.164325 -0.073983 0.009615 0.064368 10.784618 16.510317 6.448783 -0.975473 9.064447 -0.563292 6.779090 0.000001 114 O 28.247656 17.643195 14.375223 -0.541040 33.696719 0.44733818E+03 0.10238187E+05 8.212415 6.401468 0.527230 2.231526 0.998142 26.535118 67.356166 0.779049 0.343522 -1.155265 -0.012746 -0.010853 0.011642 0.020391 0.007386 0.035639 -0.021555 -0.110624 -0.014100 -0.074015 0.009501 0.064514 10.784105 8.071625 3.642044 -2.959814 15.116664 -5.686516 9.164025 0.000001 115 O 29.403283 18.766953 9.955292 -0.541003 33.695891 0.44732445E+03 0.10237795E+05 8.212328 6.401411 0.527027 2.231478 0.998141 26.534458 67.354249 0.779044 0.343526 -1.155261 -0.015763 0.009101 -0.009090 0.020346 -0.015544 -0.041320 0.023857 0.017940 -0.164500 -0.073919 0.009470 0.064449 10.783971 16.509435 -6.448158 0.975215 9.063777 -0.563043 6.778702 0.000001 116 O 32.505317 15.641590 14.375223 -0.541192 33.699980 0.44737785E+03 0.10239287E+05 8.212695 6.401555 0.527820 2.231667 0.998145 26.537030 67.360894 0.779082 0.343501 -1.155287 0.015836 -0.005645 0.011744 0.020508 0.044169 0.000685 0.041639 0.067903 -0.014181 -0.073983 0.009614 0.064369 10.784616 16.510309 1.229909 6.405129 6.678966 0.280102 9.164572 0.000001 117 O 28.247656 19.434155 11.842423 -0.541040 33.696739 0.44733836E+03 0.10238193E+05 8.212420 6.401470 0.527229 2.231526 0.998142 26.535118 67.356178 0.779048 0.343522 -1.155265 -0.012746 0.007359 -0.014113 0.020391 0.036062 -0.004916 0.002833 -0.041643 0.192842 -0.074015 0.009501 0.064514 10.784115 8.071635 -1.576528 4.420367 6.251233 -2.552113 18.029477 0.000001 118 O 33.660944 17.643195 14.375223 -0.541193 33.700559 0.44738655E+03 0.10239546E+05 8.212831 6.401652 0.527820 2.231668 0.998145 26.537105 67.361495 0.779069 0.343505 -1.155282 0.012808 -0.010892 0.011745 0.020509 -0.007320 -0.035718 -0.021416 -0.110462 -0.014184 -0.073986 0.009612 0.064375 10.784817 8.071853 -3.642247 2.960091 15.117844 -5.687177 9.164755 0.000001 ****************************************************** Auxiliary information for the entire system The total spin magnetic moment of the unit cell is 0.000049 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= 1515760 The rms potential error without charges in kcal/mol is= 1.89460 The rms potential error with partial charges in kcal/mol is= 0.57886 The RRMSE value at monopole order= 0.30553 The rms potential error with partial charges and cloud penetration in kcal/mol is= 0.58456 The RRMSE value at monopole order with cloud penetration is= 0.30854 The rms potential error with partial charges and atomic dipoles in kcal/mol is= 0.15774 The RRMSE value at dipole order= 0.08326 The rms potential error with partial charges, atomic dipoles and cloud penetration in kcal/mol is= 0.14700 The RRMSE value at dipole order with cloud penetration= 0.07759 ****************************************************** 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.