[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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