[sdpd] GRINSP 0.99 & PCOD updates

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

Hi,

GRINSP 0.99 for inorganic structure prediction was
considerably improved. Main changes are :
  - polyhedra available now with 3, 4, 5 and 6 vertices,
  - prediction of AxXy and AxByXz compounds
                  http://www.cristal.org/grinsp/
That new version is still limited to corner sharing polyhedra
and P1 space group.

PCOD was augmented with ~200 hypothetical phases with
formula : B2O3, AlF3, BxSiyOz, BxReyOz and SixReyOz.
as predicted by GRINSP.
               http://www.crystallography.net/pcod/

The B2O3/SiO2 system was found to be extremely rich. In fact,
the exploration is not finished (more monoclinic and triclinic
predictions will be added in one week in PCOD)... An interesting
B2O3 tubular compound (entry PCOD1062005) appears to be
"feasible", but GRINSP does not provide any clue for the synthesis ;-).

Have fun with both products ! Predicting corner-sharing structures
with triangles, tetrahedra and octahedra in any system is simple
by accomodation of your own distance restraints.

Armel



 

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