[Ifeffit] Primitive unit cell from .cif file

[Eugenio Otal]

Josh,
you can also try with Mercury, has a free version at:
http://www.ccdc.cam.ac.uk/products/mercury/
Hope it helps, euG





8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - -

Hi Josh,
  You may try Diamond Demo version which is free.

http://www.crystalimpact.com/diamond/download.htm

Good luck,

Mengqiang Zhu









---
Mengqiang Zhu
Ph.D Candidate
Environmental Soil Chemistry
Department of Plant and Soil Sciences
University of Delaware
152 Townsend Hall
Newark, DE 19716
http://ag.udel.edu/soilchem/zhu.html


 Original message 
>*Date: Wed, 17 Jun 2009 11:16:49 -0700 (PDT)
*>*From: ifeffit-bounces at millenia.cars.aps.anl.gov
 (on behalf
of joshua jason kas http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit>>)
*>*Subject: [Ifeffit] Primitive unit cell from .cif file
*>*To: ifeffit at millenia.cars.aps.anl.gov

*>*
*>*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
*>*___
*>*Ifeffit mailing list
*>*Ifeffit at millenia.cars.aps.anl.gov

*>*http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
*
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[Ifeffit] Radial distribution

[Eugenio Otal]

Hi,
I performed EXAFS simulation and want to obtain the radial distribution of
the signal. I tried with athena but I cannot process it like experimental
signal.
Is there any trick to transform the signal into radial distribution?
Thanks, euG

8<- - - - - - 8<- - - - - - 8<- - - - - - 8<- - - - - -
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Re: [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  --- bra...@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-boun...@millenia.cars.aps.anl.gov on behalf of joshua jason kas
Sent: Wed 6/17/2009 2:16 PM
To: ifeffit@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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Re: [Ifeffit] Primitive unit cell from .cif file

[mzhu]

Hi Josh,
  You may try Diamond Demo version which is free.

http://www.crystalimpact.com/diamond/download.htm

Good luck,

Mengqiang Zhu









---
Mengqiang Zhu
Ph.D Candidate 
Environmental Soil Chemistry
Department of Plant and Soil Sciences 
University of Delaware
152 Townsend Hall
Newark, DE 19716 
http://ag.udel.edu/soilchem/zhu.html 


 Original message 
>Date: Wed, 17 Jun 2009 11:16:49 -0700 (PDT)
>From: ifeffit-boun...@millenia.cars.aps.anl.gov (on behalf of joshua jason kas 
>)
>Subject: [Ifeffit] Primitive unit cell from .cif file  
>To: ifeffit@millenia.cars.aps.anl.gov
>
>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
>___
>Ifeffit mailing list
>Ifeffit@millenia.cars.aps.anl.gov
>http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
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[Ifeffit] Primitive unit cell from .cif file

[joshua jason kas]

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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