[Wien] Fromat of positions of Species in Structure File

[Masood Yousaf]

Respected Community Members, 

I would be thankful if someone confirms the Format of the position of the atoms. We generated the structure file for a spinel compound ZnAl2O4 by selecting the space group No Fd-3m #227, chosing cubic lattice constant and angles, Selecting positions Zn(0.125,0.125,0.125), Al (0.5,0.5,0.5), O (0.2534,0.2534,0.2534). In return we got the Positions for 14 atoms in the primitive unit cell as mentioned below. Kindly confirm what is the formatt of input positions Zn(0.125,0.125,0.125), Al (0.5,0.5,0.5), O (0.2534,0.2534,0.2534) and other generated positions in the Structure file.

Zn   1: X=0.12500000 Y=0.12500000 Z=0.12500000
       2: X=0.87500000 Y=0.87500000 Z=0.87500000

Al    1: X=0.50000000 Y=0.50000000 Z=0.50000000       
       3: X=0.50000000 Y=0.75000000 Z=0.75000000
       3: X=0.75000000 Y=0.75000000 Z=0.50000000
       4: X=0.75000000 Y=0.50000000 Z=0.75000000

O    1: X=0.25340000 Y=0.25340000 Z=0.25340000       
       2: X=0.74660000 Y=0.74660000 Z=0.74660000
       3: X=0.74660000 Y=0.50340000 Z=0.50340000
       4: X=0.25340000 Y=0.99660000 Z=0.99660000
       5: X=0.99660000 Y=0.99660000 Z=0.25340000
 


Best wishes
Masood
Universiti Tecknologi Malaysia
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