[sdpd] Prediction - GRINSP update to version 1.00

[Armel Le Bail <alb...@cristal.org>]

Hi,

GRINSP 1.00 can now predict N-connected 3D net with
N = 3, 4, 5, 6 or binary combinations, in all space groups.
                   http://www.cristal.org/grinsp/

Though a prediction program, it can be used as a tool for
zeolite or MX3 (etc) structure determination when the cell
is known (but the limit is 64 M atoms in the cell).

Best wishes with GRINSP, still in GNU Public Licence
open source code.

Armel

PS - The program may stop sometimes due to a few
remaining bugs... Work is in progress.

PS2- The GRINSP program was in fact built for trying
to predict the t-AlF3 compound, a new MX3 of which
the structure was solved in 1992. It was expected to
evidence other 6-connected 3D nets. Work is in progress.
The t-AlF3 structure is easily predicted in the P4/nmm
space group. See the test129.dat file in the examples.zip file.
      http://www.cristal.org/grinsp/1290017.jpg
Most known MX3 structures were predicted as well, even
complex ones like Na4[Ca4Al7F33] in which the [Ca4Al7F33]
part is also a MX3 6-connected 3D net, see test229.dat.
      http://www.cristal.org/grinsp/2290000.jpg
Strange compounds with large tunnels were also built up
from mixtures of octahedra and trigonal prisms or octahedra
and pentagonal pyramids :
      http://www.cristal.org/grinsp/1290588.jpg
      http://www.cristal.org/grinsp/1930056.jpg
(GRINSP favours regular polyhedra but can also build irregular
ones if they have the required coordination, you just have to
tolerate a higher reliability factor....).

PS3- Think to PCOD for the storage of your predicted structures.
      http://www.crystallography.net/pcod/
PCOD contains already > 450 structures predicted by GRINSP.



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