# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 7.467048 1.437033 0.000000 10.017300 1.095360 25.677205 2 2.489014 1.437033 0.000000 10.022152 1.097367 25.621660 3 4.978034 1.437033 0.000000 10.044783 1.098687 25.966179 4 8.711558 3.592588 0.000000 10.044575 1.081816 26.013286 5 3.733524 3.592588 0.000000 10.015063 1.098687 25.658221 6 6.222545 3.592588 0.000000 10.016321 1.094915 25.608301 7 9.956065 5.748137 0.000000 10.017628 1.099567 25.630800 8 4.978031 5.748137 0.000000 10.046983 1.095360 25.984459 9 7.467052 5.748137 0.000000 10.014613 1.081816 25.703923 10 0.000000 0.000000 2.032264 9.946727 1.073301 10.693445 11 2.489014 0.000000 2.032264 9.996106 1.075121 10.888204 12 4.978034 0.000000 2.032264 9.972937 1.075519 10.796801 13 8.711555 2.155549 2.032264 9.970587 1.075121 10.786957 14 3.733520 2.155549 2.032264 9.952642 1.089381 10.715944 15 6.222541 2.155549 2.032264 9.996175 1.073752 10.886797 16 9.956065 4.311104 2.032264 9.998482 1.075519 10.898047 17 4.978031 4.311104 2.032264 9.970669 1.073752 10.785551 18 7.467052 4.311104 2.032264 9.950901 1.079115 10.710319 19 1.244507 0.718516 4.047841 9.992553 1.081012 10.824221 20 3.733520 0.718516 4.047841 10.008457 1.065680 10.888204 21 6.222541 0.718516 4.047841 9.983694 1.074283 10.791176 22 2.489014 2.874065 4.047841 9.982659 1.065680 10.786254 23 4.978027 2.874065 4.047841 9.993441 1.081302 10.827737 24 7.467048 2.874065 4.047841 10.006867 1.081460 10.882579 25 3.733524 5.029620 4.047841 10.009279 1.074283 10.892422 26 6.222538 5.029620 4.047841 9.980950 1.081460 10.779926 27 8.711558 5.029620 4.047841 9.992955 1.080403 10.825628 28 7.467048 1.437033 6.069316 9.995245 1.096336 10.976794 29 2.489014 1.437033 6.069316 10.002883 1.083457 11.005621 30 4.978034 1.437033 6.069316 10.017294 1.079985 11.063978 31 8.711558 3.592588 6.069316 10.018991 1.082566 11.071009 32 3.733524 3.592588 6.069316 9.990540 1.079985 10.956404 33 6.222545 3.592588 6.069316 10.004310 1.095898 11.007730 34 9.956065 5.748137 6.069316 9.999755 1.079537 10.990856 35 4.978031 5.748137 6.069316 10.021831 1.096336 11.083665 36 7.467052 5.748137 6.069316 9.992426 1.082566 10.964138 37 0.000000 0.000000 8.144898 10.985612 1.120681 25.521820 38 2.489014 0.000000 8.144898 11.025828 1.105461 25.806575 39 4.978034 0.000000 8.144898 10.996796 1.105230 25.535179 40 8.711555 2.155549 8.144898 10.996936 1.105461 25.495805 41 3.733520 2.155549 8.144898 10.980445 1.106101 25.500024 42 6.222541 2.155549 8.144898 11.022351 1.089349 25.772826 43 9.956065 4.311104 8.144898 11.025109 1.105230 25.842433 44 4.978031 4.311104 8.144898 10.993964 1.089349 25.464869 45 7.467052 4.311104 8.144898 10.980445 1.107108 25.473306 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0037 VACUUM VOLUME: 215.9079 NUMBER OF ELECTRONS: 459.0000