[Wien] Fromat of positions of Species in Structure File

[Peter Blaha]

How ?? did you generate this.

the struct editor of w2web  or   makestruct  with:

#227,
Zn(0.125,0.125,0.125),
Al 0.5,0.5,0.5),
O (0.2534,0.2534,0.2534)

gives you 8 O positions.



On 10/10/2013 09:55 AM, Masood Yousaf wrote:
> 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
>
>
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:  http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>

-- 

                                       P.Blaha
--------------------------------------------------------------------------
Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
Email: blaha at theochem.tuwien.ac.at    WWW: 
http://info.tuwien.ac.at/theochem/
--------------------------------------------------------------------------