Unit cell
standardization may be done in VESTA
http://jp-minerals.org/vesta
Load a CIF
to VESTA and go to Utilities->Standardization of Crystal Data
then File->Export
Data
*******************************************************
Leonid A. Solovyov
Institute of Chemistry and Chemical Technology
660036, Akademgorodok 50/24, Krasnoyarsk, Russia
http://sites.google.com/site/solovyovleonid
*******************************************************
On Tuesday, March 4, 2014 3:56 AM, "Young, Lindsay"
<lindsay.yo...@rockets.utoledo.edu> 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!
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Please do NOT attach files to the whole list <alan.he...@neutronoptics.com>
Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
Please do NOT attach files to the whole list <alan.he...@neutronoptics.com>
Send commands to <lists...@ill.fr> eg: HELP as the subject with no body text
The Rietveld_L list archive is on http://www.mail-archive.com/rietveld_l@ill.fr/
++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++++
