Subject: Inorganic structure prediction with GRINSP

From: Armel Le Bail <alb |a| cristal.org>
Date: Tue, 15 Mar 2005 18:57:44 +0100

Hi,

A new software, GRINSP,  for inorganic structure
prediction of N-connected 3D nets is available :
        http://sdpd.univ-lemans.fr/grinsp/
Structure candidates are produced for N=3, 4, 5, 6
in binary compounds M2X3, MX2, M2X5, MX3
or in ternary compounds mixing tetrahedra and
octahedra, or triangles like BO3 with octahedra
or tetrahedra, etc. The current limitation is that
polyhedra are exclusively connected by corners.

The description is now published as an open access
paper in the J. Appl. Cryst. :
http://scripts.iucr.org/cgi-bin/paper?cg5019

More than 1000 hypothetical structures are available
as CIF files in the PCOD (Predicted Crystallography
Open Database):
http://www.crystallography.net/pcod/
Much more to come...
This database expects to receive the upload of
small or medium-size hypothetical crystal sructures,
inorganic or organic. Send preferably CIF files, thanks !

A. Le Bail