[RMCProfile-users] data2config perovskite

[Wojciech Slawinski - UKRI STFC]

It seems that data2condif could not recognise correctly the symmetry element list. For me the following definition in cif file works fine

loop_
_symmetry_equiv_pos_as_xyz
'x,y,z'
'-y,x,z'
'-x,-y,z'
'y,-x,z'
'-x,y,z'
'x,-y,z'
'-y,-x,z'
'y,x,z'

Good luck.
Let me know if you have other problems.
Wojciech Slawinski (STFC,RAL,ISIS)
Wojciech.slawinski at stfc.ac.uk

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at shadow.nd.rl.ac.uk] On Behalf Of Frederick Peter Marlton
Sent: 12 July 2018 14:06
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] data2config perovskite

Hi,

I've had some issues recently with using the data2config tool to generate my supercells from a CIF. I've attached the CIF I've been using for BaTiO3, which was downloaded from COD.

If I use data2config to generate my supercell as follows:

data2config -noannotate -rmc6f -order [Ba Ti O] -supercell [12 12 12] -cif BaTiO3_CIF.cif

And then use the unitcell analysis tool to generate the folded unit cell, the resultant structure has the Ti And O atoms in the wrong configuration.

Has anyone else had this issue? And is there something I'm doing wrong?

I'm currently bypassing this issue in my analysis by using a modified version of the SrTiO3 CIF from one of the RMC tutorials.

Thanks,
Fred Marlton
Postdoctoral Fellow

Dept. of Chemistry & iNANO
Aarhus University | Denmark

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