[Pw_forum] how to consider disordered crystal structure
Neha Bothra
neha3bothra at gmail.com
Wed Sep 28 07:05:14 CEST 2016
Dear All,
I am trying to make a structure of *CeAgGa3 compound* from the
following cif file in which *two different atoms have same configurations*.
But I don't know how to do it? Can any one help?
The coordinations are as follows:
Ce 0.00000000 0.00000000 0.00000000
Ga 0.00000000 2.16475000 2.70417500
Ag 0.00000000 2.16475000 2.70417500
Ga 0.00000000 0.00000000 4.17200119
Thank you in advance for any helps regarding my request.
Best regards,
Neha Bothra,
Ph.D student,
JNCASR,
Bengaluru, India.
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://lists.quantum-espresso.org/pipermail/users/attachments/20160928/a614bb96/attachment.html>
More information about the users
mailing list