Dear James,
yes, this reminds me of a problem long time ago: since the origin in
P212121 is defined as the midpoint of non-intersecting screw axes (I
hope that's right - I don't have the tables at hand), you have to add
(1/4*a,1/4*c,1/4*b) after re-indexing, if I'm not mistaken.
Best regards,
Dirk.
Am 17.04.2009 um 13:06 schrieb James Stroud:
Update:
The pounding I am beginning to feel in my head is reminiscent of a
pounding I felt while working in p43212 a while ago. I think this is
an alternate origin issue. Now I just need to figure out how to
redefine the origin.
James
On Apr 16, 2009, at 9:38 PM, James Stroud wrote:
Hello All,
I have two crystals (that I'll call "data set 1" and "data set 2")
that seem to be isomorphic, but y and z are transposed between the
two data sets. Reindexing data set 2 with the operators
h => -h
k => l
l => k
makes the axes match data set 1, but running MR with the previous
data set 2 solution on the newly reindexed data set 2 yields a
solution rotated 180 about z with respect to the data set 1
solution. What is the operation to reindex such that real space is
rotated 180 about z? These are in P212121.
James
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Dirk Kostrewa
Gene Center, A 5.07
Ludwig-Maximilians-University
Feodor-Lynen-Str. 25
81377 Munich
Germany
Phone: +49-89-2180-76845
Fax: +49-89-2180-76999
E-mail: kostr...@lmb.uni-muenchen.de
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