# X Y Z CHARGE MIN DIST ATOMIC VOL -------------------------------------------------------------------------------- 1 8.251936 1.588084 0.000000 10.029365 1.242814 31.659614 2 2.750643 1.588084 0.000000 10.029365 1.242816 31.659614 3 5.501293 1.588084 0.000000 10.029365 1.242813 31.659614 4 9.627261 3.970218 0.000000 10.029365 1.242812 31.659614 5 4.125968 3.970218 0.000000 10.029365 1.242813 31.659614 6 6.876619 3.970218 0.000000 10.029365 1.242810 31.659614 7 11.002583 6.352344 0.000000 10.029365 1.242813 31.659614 8 5.501289 6.352344 0.000000 10.029365 1.242814 31.659614 9 8.251940 6.352344 0.000000 10.029365 1.242812 31.659614 10 0.000000 0.000000 2.245897 9.968463 1.227864 14.774207 11 2.750643 0.000000 2.245897 9.968463 1.227863 14.774207 12 5.501293 0.000000 2.245897 9.942964 1.227865 14.653721 13 9.627257 2.382126 2.245897 9.968463 1.227863 14.774207 14 4.125964 2.382126 2.245897 9.993963 1.227862 14.894693 15 6.876615 2.382126 2.245897 9.968463 1.227864 14.774207 16 11.002583 4.764260 2.245897 9.968463 1.227865 14.774207 17 5.501289 4.764260 2.245897 9.968463 1.227864 14.774207 18 8.251940 4.764260 2.245897 9.968463 1.227867 14.774207 19 1.375321 0.794042 4.528746 10.007818 1.237918 15.054741 20 4.125964 0.794042 4.528746 10.007818 1.237917 15.054741 21 6.876615 0.794042 4.528746 9.981621 1.237920 14.930059 22 2.750643 3.176168 4.528746 10.007818 1.237917 15.054741 23 5.501285 3.176168 4.528746 10.034015 1.237915 15.179423 24 8.251936 3.176168 4.528746 10.007818 1.237918 15.054741 25 4.125968 5.558302 4.528746 10.007818 1.237920 15.054741 26 6.876611 5.558302 4.528746 10.007818 1.237918 15.054741 27 9.627261 5.558302 4.528746 10.007818 1.237921 15.054741 28 8.251936 1.588084 6.832789 10.093428 1.246645 15.238767 29 2.750643 1.588084 6.832789 10.093428 1.246644 15.238767 30 5.501293 1.588084 6.832789 10.093428 1.246646 15.238767 31 9.627261 3.970218 6.832789 10.093428 1.246649 15.238767 32 4.125968 3.970218 6.832789 10.093428 1.246646 15.238767 33 6.876619 3.970218 6.832789 10.093428 1.246652 15.238767 34 11.002583 6.352344 6.832789 10.093428 1.246648 15.238767 35 5.501289 6.352344 6.832789 10.093428 1.246645 15.238767 36 8.251940 6.352344 6.832789 10.093428 1.246649 15.238767 37 0.000000 0.000000 8.905400 10.895328 1.064010 30.087304 38 2.750643 0.000000 8.905400 10.900383 1.064008 30.152042 39 5.501293 0.000000 8.905400 10.884751 1.064012 29.863715 40 9.627257 2.382126 8.905400 10.900383 1.064008 30.152042 41 4.125964 2.382126 8.905400 10.916015 1.064007 30.440369 42 6.876615 2.382126 8.905400 10.905438 1.064010 30.216781 43 11.002583 4.764260 8.905400 10.900383 1.064012 30.152042 44 5.501289 4.764260 8.905400 10.900383 1.064010 30.152042 45 8.251940 4.764260 8.905400 10.900383 1.064013 30.152042 -------------------------------------------------------------------------------- VACUUM CHARGE: 0.0049 VACUUM VOLUME: 275.5440 NUMBER OF ELECTRONS: 459.0000