Generating LARGE Cartesian Lattices?
UncleAl0 at hate.spam.net
Wed Oct 16 16:04:38 EST 2002
> Have you checked Mercury?
> It can read .cif and save as .mol, but I'm not sure that's what you
> are looking for.
My needs as stated are very specific. Given the crystal strucure of
elemental tellurium, ICSD 65692.CIF (fractional coordinates), generate
an (unordered) *.XYZ list of Cartesian coordinates for a given radius
(or number of unit cells in each direction x,y,z). Almost any crystal
software package will do this, ORTEP to ATOMS.
The *problem* is that I need a 120-150 A radius, or about 250,000
atoms (about 9 MB of output). Loathsome fat, stupid, and incapable
Windows freezes solid at those memory requirements if any attempt is
made to order the list or output in a window instead of a scratch
file. I have exhausted obscenities in seven languages damning
BillGates to Hell
Mercury is a very capable, very sophisticated package. I'll give it a
run. I suspect I need a very primitive, very incapable program that
just builds a lattice to a given radius. I'm looking at crystallff.
It could be the perfect tool! Its extensive documentation very neatly
omits giving even a single example of an input sequence. I'm down to
one fatal error.
> The following link gives high-pressure Te structure.
"8^>) I specifically need the helical P3(1)21/P3(2)21 hexagonal
> BTW, there has been recently a new solution proposed for the
> crystallographic phase problem.
Isn't that something? It will be interesting to see if it is adopted
as a general method.
Thanks for the help.
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