Subject: Re: CCL:Zeolite coordinates

From: Armel Le Bail <[email-masked]>
Date: Fri, 30 Jan 1998 08:49:55 +0100

> within a project calculating the adsorption energy of small organic
> molecules in zeolites, I need cartesian coordinates of a few zeolites
> in various dimensions (to check the size dependence of the model).
> Can somebody point me e.g. to a database of unit cells for zeolites
> and useful software to convert such a cell into cartesian coordinates?
> I searched already the CCDB and the Web with no luck.

There is a demo version of the ICSD (Inorganic Crystal Structure
Database) with full access to 4% of the data. There are 33 zeolites
inside (courtesy of A. Hewat, ILL-Grenoble and ICSD)

Go to the form :
http://193.49.43.4/dif/icsd/icsdm.htm
type anything as "username", type "zeolite" as "mineral name",
remove the "for expert only" and click on "go".
The more general entry is :
http://193.49.43.4/dif/icsd/

Best wishes

Armel Le Bail - Universite du Maine - Laboratoire des Fluorures
CNRS UPRESA 6010 - Avenue O. Messiaen - 72085 Le Mans cedex 9 - France
Web : http://fluo.univ-lemans.fr:8001/