[RMCProfile-users] Question about Information in .rmc6f File

[wojciech.slawinski at stfc.ac.uk]

Dear Charles,
The 6th element in the *.rmc6f atom line is the number of atom generated by symmetry element in the unit cell. For example if the symmetry elements given for the space group produce 6 atoms, you will have atoms with the same supercell indexes but numbered from 1 to 6.
I hope this helps.
With best regards,
Wojciech Slawinski (STFC,RAL,ISIS) 

-----Original Message-----
From: rmcprofile-users [mailto:rmcprofile-users-bounces at rmcprofile.org] On Behalf Of Charles Culbertson
Sent: 07 December 2016 23:18
To: rmcprofile-users at rmcprofile.org
Subject: [RMCProfile-users] Question about Information in .rmc6f File

Hello everyone,

I was wondering if there exists a detailed explanation of the .rmc6f data format. Under the "Atoms:" portion there are lines of 9 pieces of information. From a quick glance several pieces are obvious, but the 6th item is not immediately clear.

1. The atom number
2. The atom type (element)
3. Fractional coordinate X
4. Fractional coordinate Y
5. Fractional coordinate Z
6. ???
7. Unit cell X (within supercell)
8. Unit cell Y (within supercell)
9. Unit cell Z (within supercell)

It looks like some type of symmetry operator, but I was wondering if anyone knew exactly what the 6th item is and if my assumptions about the other pieces of information is accurate. I'm trying to write a script to convert .rmc6f files to .xyz files and vice versa (I am aware data2config can do this as well). Attached is an image that highlights which column in the .rmc6f file is unclear (from the tutorials).

Thank you for your time.

Sincerely,

Charles Culbertson
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