>
> Now i am doing powder also, I have the data of one of the sample from
>the powder diffraction machine in the ascii xy formate (Two columns), I
>would like to index the data and to get the cell.
>
> I kindly request to all, please tell me the software for the cell
>determination from the powder data, and index the data. Please tell the
>software and where it availalbe.
For lists of available software check out:
Data Conversion for Powder Diffraction
http://www.ccp14.ac.uk/solution/powderdataconv/index.html
Peak Find/Profiling Software for Powder Diffraction
http://www.ccp14.ac.uk/solution/peakprofiling/index.html
Indexing Software for Powders
http://www.ccp14.ac.uk/solution/indexing/index.html
(Including: Publication Reference List.
Extracts from the 1957 M. Buerger Zeit. Krist. Paper on
"Reduced Cells" (Including scanned images of Tables 2, 3 and 4
with comments/corrections by Ross Angel)
Criteria for recognising the Best Cell from Powder Indexing
and Hints on Recognising Pathologically Nasty Cells )
----------
As an initial suggestion:
XFIT for Windows to profile the peaks to get peak positions:
http://www.ccp14.ac.uk/tutorial/xfit-95/xfit.htm
Example tutorial for laboratory data (Empirical Peak Profiling):
http://www.ccp14.ac.uk/tutorial/xfit-95/liti/empirical.htm
or using fundamental parameters method:
http://www.ccp14.ac.uk/tutorial/xfit-95/liti/rwfunpar.htm
-----
For XFIT to be happy, you will have to conver the xy format to something
like CPI or a RIET7 dat file.
ConvX:
http://www.ceramics.irl.cri.nz/Convert.htm
Powder
http://www.chem.t.u-tokyo.ac.jp/appchem/labs/kitazawa/dragoe/research/soft
ware/software.html
http://www.ccp14.ac.uk/ccp/web-mirrors/ndragoe/appchem/labs/kitazawa/drago
e/html/software.html
-------
Crysfire for indexing (which links to 8 different indexing programs):
(and reads XFIT peak profiling files)
Download and tutorials:
http://www.ccp14.ac.uk/tutorial/crys/index.html
---------
Chekcell to graphically evaluate trial solutions, run LePage, etc - and have
a chance to quickly find likely spacegroups:
(which reads CPI, Riet7 - XFIT and Crysfire result files)
http://www.ccp14.ac.uk/tutorial/lmgp/index.html#chekcell
Download:
http://www.ccp14.ac.uk/ccp/web-mirrors/lmgp-laugier-bochu/
http://ccp14.sims.nrc.ca/ccp/web-mirrors/lmgp-laugier-bochu/
-------
Then you might use a Rietveld program such as Fullprof or Rietica, etc
to do a Le Bail fit up to high angle to test trial cells and spacegroups
using a full profile method:
http://www.ccp14.ac.uk/solution/lebail/index.html
-------
Lachlan.
-----------------------
Lachlan M. D. Cranswick
Geochemistry - Lamont-Doherty Earth Observatory, Columbia University
PO Box 1000, 61 Route 9W Palisades, New York 10964-1000 USA
Tel: (845) 365-8662 E-mail: [EMAIL PROTECTED]
Fax: (845) 365-8155 WWW: http://www.ldeo.columbia.edu/~lachlan/
CCP14 Xtal Software Website: http://www.ccp14.ac.uk
