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Article #42

Generating LARGE Cartesian Lattices?

#42
From: Uncle Al
Date: Tue, 15 Oct 2002 21:54
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What Windows or Web software, given data from a *.CIF or equivalent
file and a radius, would generate a LARGE lattice volume and output an
*.XYZ or equivalent file of all its atom Cartesian coordinates?

ATOMS is mighty fine
http://millenia.cars.aps.anl.gov/cgi-bin/atoms/atoms.cgi
but it cannot handle more than about 25,000 atoms in output

I'd like to generate a 120-150 A radius Te sphere or larger and output
an *.XYZ list of atom Cartesian coordinates.  That would be 125,000 to
450,000 atoms or more.  The data is simple,

space group = #152
a,b = 4.456 A
c = 5.921 A
alpha, beta = 90 degrees
gamma = 120 degrees
unique coords = (-0.2636, 0, 1/3)
R = 0.0332
Acta Cryst. C 45 941 (1989)
ICSD 65692.CIF

Does anybody know of any software that can do this in a Windows OS or
Linux OS?  Downloaded ATOMS bogs down.  A program that sorts
coordinates by radius before listing may be crippled in Windows'
memory management.  An unsorted list of Cartesian coordinates is
entirely satisfactory.  A larger block of coordinates (i.e., a 3-D
repeated unit cell) containing the desired sphere as a wholly included
subset is also OK.

If anybody knows of a more recent, higher quality Te structure
determination, I'd also like that reference!  Modern equipment and
software should do five decimal places with homoatomic heavy atoms.

-- 
Uncle Al
http://www.mazepath.com/uncleal/
 (Toxic URL! Unsafe for children and most mammals)
"Quis custodiet ipsos custodes?"  The Net!
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