Cell conversion may be done with the programs provided by Bilbao
Crystallography Server (http://www.cryst.ehu.es/). Consider using the
programs:
GENPOS and CELLTRAN.
On 03/03/2014 05:55 PM, Young, Lindsay wrote:
Hello all - I've gotten stuck at a point in my data refinement, I'd
appreciate it if someone has any suggestions for me.
I have been trying to index high pressure data. It was collected using
a diamond anvil cell with a 2d detector. I integrated the data on GSAS
II, using the penetration correction. I opened this data on Jade to do
peak fitting, and indexed the resulting peak list in Topas. I managed
to get a reasonable monoclinic cell - but it is not in standard cell
notation - the angle for beta is 142 degrees, and I would like see
this cell represented such that is between 90 and 130 degrees.
I tried indexing this peak list in Treor and Dicvol, with no
results. I then tried putting the unit cell from Topas into hklgen,
taking the peaks it generated (which do match those in the pattern),
and indexing them with Treor and Dicvol, but neither program turns out
any results. I did tweak the standard settings of both programs to try
to get results, but this was not successful.
The idea is, if we can get the same result in another program as we
did in Topas, it could further show that the result is correct.
Does anyone know how I can convert this cell? Is there a unit cell
reduction program I could use? If you need any additional information
please let me know!
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