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MathGroup Archive 1992

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crystal structure graphics??

  • To: mathgroup at yoda.physics.unc.edu
  • Subject: crystal structure graphics??
  • From: <ELBERT at midd.bitnet>
  • Date: Sun, 9 Feb 92 15:27 EDT

Although my own Mma usage does not include such things, I am
curious to know if people are actually producing graphics of
 crystal structures with Mma?  I thinking of things along the lines of
the graphic of the YBa2Cu3O7 superconductor structure on page 23 of the
second edition of THE BOOK.  It seems it would be nice to have
access to an archive of structures (as are available in "analog"
form in the classic books by Bragg, Claringbull, and Taylor (the crystalline
state, volume IV) or Wyckoff.  In addition to "ball" models, it would
be great to have "polyhedral" models of the type that portray a stucture
as a complex of polyhedra generally formed by joining the anions (commonly
oxygen) that occupy the corners of Pauling-type coordination
groups (geez...that was an oddly long description, sorry!)

Of course it might be nice to put together a package to allow interactive
input of unit cell and formulae data for a structure to avoid the tedium of
building the polygons for polyhedral models "by hand".  Has anyone done that??

If anyone has heard of folks working on such things, please pass on
my address.  I can't imagine when I'll have time to get to it myself, and
I haven't found a student interested in puttering around with it, but
I would love to be the beneficiary of someone elses hard work.

Thanks-

David Elbert
Dept. of Geology
Middlebury College
Middlebury,  VT 05753

(802)388-3711  x5652

Elbert at midd.bitnet





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