[Ifeffit] using atoms and feff

Barton, David (DG) DGBarton at dow.com
Fri Jul 23 10:10:44 CDT 2004


I agree with Scott, the ICSD database of crystallographic 
structures has also been invaluable to my work on inorganic
solids.  However, the ICSD is truly an inorganic database in that 
it does not contain any compounds that contain carbon.  For small
molecule crystalline compounds that contain carbon the Cambridge 
Structural Database (http://www.ccdc.cam.ac.uk/ <http://www.ccdc.cam.ac.uk/> ) is quite useful. 
It contains ~300,000 crystal structures of organic and 
organometallic compounds.  However, this database comes with a 
significant price tag,  but if you can get access it is an amazing 
tool.

Both of these crystallographic databases will write out the 
records in the CIF (Crystallographic Information File) format.  I 
have written a command line Perl program which converts these CIF 
records to Atoms.inp files which can be used directly with 
Artemis.  Shelly Kelly was kind enough to host the files: 
http://146.137.194.45/exafs.html <http://146.137.194.45/exafs.html> .  Eventually, we may see a CIF 
import feature based on this code included in Artemis.  

Another Crystallographic File converter that I have found useful 
is CRYSCON (ShapeSoftware: http://www.shapesoftware.com/ <http://www.shapesoftware.com/> ).  This 
shareware program will interconvert nearly all crystallographic 
file formats and, at my request, the author recently added support 
to export files with Ravel's ATOMS file format.  

Dave Barton
The Dow Chemical Company, DND-CAT member at APS



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