[Wien] Regarding to generate CH3NH3PbI3 cubic struct file for space group Pm-3m (221)

[Gavin Abo]

A brief view in XCrySDen of


Spacegroup: 221_Pm-3m

a = b = c = 6.3391

alpha = beta = gamma = 90

Pb (0, 0, 0)

I (0, 0.072, 0.5)

C (0.426, 0.426, 0.5) or (0.574, 0.574, 0.5)

N (0.627, 0.627, 0.5)


from the article titled "CH_3 NH_3 PbI_3 , A Potential Solar Cell 
Candidate: Structural and Spectroscopic Investigations" [ 
http://pubs.acs.org/doi/abs/10.1021/acs.jpca.6b09718 ] shows overlapping 
atoms indicating that this structure may have a partial occupancy.

WIEN2k does not accept case.struct files having a partial occupancy.  
Reference the links in the post at:

https://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/msg13806.html

On 9/8/2017 3:44 AM, AJAY SINGH VERMA wrote:
> Dear Sir,
> thanks for your guidance about the cif files.
> but i am trying to generate a struct file for CH3NH3PbI3 cubic with 
> space group Pm-3m (221).
> I am facing the problem in the position OR coordinates of C & H
> Kindly help me.
> thanks
>

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