A question of crystal representation

Armel Le Bail lebail at univ-lemans.fr
Mon Jan 22 03:00:53 EST 2001


Luis Ferreira wrote:

> My problem is:
> -I don't know what software to use (free!) in order to represent crystal
> structures.
> -I don't know what kind of files to use for this propose.
> -I don't know where I can get these files (free!).

For teaching purposes, answers to all these questions for
inorganic compounds will be found at the ICSD for WWW
(ILL demo version  with ~2000 structures) :
                   http://193.49.43.4/dif/icsd/
- All is free (demo)
- The datafiles are proposed in standard form (ICSD)

Moreover, showing a 3D VRML structure will be
much more informative than showing a simple 2D
representation, even PovRay-ised. However, you
will need a laptop in order to show them, not only
a retroprojector. Anyway, you can also obtain 2D
views.

Best,

Armel Le Bail
http://sdpd.univ-lemans.fr/course/

PS - Doing that at home is possible by STRUPLO/STRUVIR
because Xtal 3D from ILL is not free in full capacity version.
http://www.chem.gla.ac.uk/~louis/struplo/
http://sdpd.univ-lemans.fr/vrml/struvir.html
also able to prepare directly  .pov files.
For more about VRML and crystallography, see :
http://sdpd.univ-lemans.fr/vrml/intvrml.html








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