[sdpd] GRINSP update : version 2.00

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

Hi,

GRINSP version 2.00 is available :
http://www.cristal.org/grinsp/

GRINSP is an inorganic crystal structure generator.
Though limited up to now to a small category of
structures (corner-sharing polyhedra), its aim is
to feed a database (PCOD) that will be used ultimately
to calculate powder patterns allowing to identify new
phases and/or solve structures before indexing or
in spite of indexing failure. More generally, a database
of predicted structures with predicted properties has
an interest in directing the chemist efforts toward the
synthesis of the most promising compounds (looks
like a joke now, but this appears as a challenge for
the XXth century, to improve seriously enough our
theory of matter so as to predict the possible).

New in GRINSP version 2.00 :

- Larger models can be predicted (limit now at 192 M/M'
   atoms instead of 64). Structures as complex as faujasite
   can be produced in the zeolite domain.

- Bugs corrected (the coordination sequences are no
    longer giving strange results)

- More user-friendly, parameter file simplified :
        + a range of space groups can be examined inside
           of the same run, instead of only one,
        + space groups are specified by their number instead
           of the Hermann-Mauguin description
        + no range of angles to provide

- More details inside of the output CIFs :
       + better analysis of the formula and Z,
       + output of the M/M' starting Wyckoff positions (before
           optimization) so that retrieving the true space group from
           the P1 description is facilitated,
       + output of the FD (Framework Density).

- The satellite software GRINS allowing for the computation of
       isostructural compounds is considerably improved, and can
       read multiple CIFs of a previous series from GRINSP :
       titanosilicates, once modelled can lead fast to isostructural
       titanophosphates, vanadophosphates, gallophosphates, etc.

- Satellite programs are provided for global analysis of the
       (sometimes) huge lists of predicted structures:
       + CUTCIFP can read a multiple CIF and provide single CIFs
          having PCOD names changed at your convenience,
       + CIF2CON can read a multiple CIF and provide a .con file
          containing the connectivity sequences (CS) for further use
          by CONNECT and identification of unique models,
       + CONNECT can read a .con file, identify unique models,
          compare to a previous list of models characterized by their CS
          (stored into the file connectivity.txt), and provide a sorted
          classification by increasing order of the R factor.
       + FRAMDENS reads a multiple CIF and produces the list of
          compounds ordered according to their framework densities
          (number of cations for 1000 A**3), allowing to point at the best
          models with largest tunnels/cavities.

Have fun with GRINSP,

A. Le Bail



 
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