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

Charles Culbertson charlesmclouth at gmail.com
Wed Dec 7 23:18:22 GMT 2016

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.


Charles Culbertson
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