[Ifeffit] Primitive unit cell from .cif file

[Ravel, Bruce]

Hi Josh,

If I understand your question, I think that Atoms does what you want.  Running the command line tool as "atoms -p" turns the attached cif file into the attached "p1.inp" file.  You can do the same thing inside of Artemis using "write special output" in the Theory menu.

B

--
 Bruce Ravel  ----------------------------------- bravel at bnl.gov

 National Institute of Standards and Technology
 Synchrotron Methods Group at Brookhaven National Laboratory
 Building 535A
 Upton NY, 11973

 My homepage:    http://cars9.uchicago.edu/~ravel
 EXAFS software: http://cars9.uchicago.edu/~ravel/software/exafs/




-----Original Message-----
From: ifeffit-bounces at millenia.cars.aps.anl.gov on behalf of joshua jason kas
Sent: Wed 6/17/2009 2:16 PM
To: ifeffit at millenia.cars.aps.anl.gov
Subject: [Ifeffit] Primitive unit cell from .cif file
 
Hi everyone,
I was wondering if there is a simple (free) utility for producing a
primitive cell (not conventional) from an asymmetric cell and space group.
Basically, I want to be able to easily go from a crystallographic
information file to a primitive unit cell. I know that there are ways to
do this within applications like material studio, but these are expensive.
Any help would be appreciated.
Thanks,
Josh Kas
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