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On Wed, Sep 5, 2012 at 4:46 AM, <[email protected]> wrote:
>
> Might be of interest:
>
> "Jana2000 can export modulated structure
> into a user defined three-dimensional area as a standard structure
> with one large cell
> of symmetry P1 and call an external viewer to plot it"
>
> See: http://jana.fzu.cz/doc/manual2000_part1.pdf
>
> A year or so ago, there was some discussion about introducing
> the same functionality into PLATON, but I have not checked this...
>
> Cheers
>
> Simon
>
>
>
> Quoting Brian McMahon <[email protected]>:
>
> > On Tue, Sep 04, 2012 at 10:01:22PM -0500, Robert Hanson wrote:
> >> I'm most interested in how to interpret the x1,x2,x3,x4,... algebra as
> >> symmetry operations. All I did (admittedly just a guess) was to ignore
> >> anything after x3 and make x1=x, x2=y, x3=z. (At least it reported the
> >> correct space group as calculated from the operators!)
> >
> > My hunch is that this is a reasonable first-order approach to represent
> > the structural motif and its local symmetry. Superspace groups come in
> when
> > considering the larger-scale symmetry in the crystal, where it is not
> > strictly periodic, but can be described (or at least approximated),
> > sometimes by superimposition of different crystal lattices, sometimes
> > (as in the use of superspace groups) by a projection into 3-space of a
> > lattice exhibiting symmetry in 4-dimensional space.
> >
> > It may be that, in practice, it's difficult to represent this visually on
> > the scale of a few unit cells, and showing a very extended lattice
> > with these incommensurate effects may be stretching Jmol's capacity.
> > But I will get those articles out to you later today, Bob, and we'll
> > seek guidance from the experts in the field too.
> >
> > Best wishes
> > Brian
> >
> >
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>
>
>
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--
Robert M. Hanson
Larson-Anderson Professor of Chemistry
Chair, Chemistry Department
St. Olaf College
Northfield, MN
http://www.stolaf.edu/people/hansonr
If nature does not answer first what we want,
it is better to take what answer we get.
-- Josiah Willard Gibbs, Lecture XXX, Monday, February 5, 1900
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Exclusive live event will cover all the ways today's security and
threat landscape has changed and how IT managers can respond. Discussions
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