Re: A bit problem with GSAS

Peter Y. Zavalij ( (no email) )
Tue, 12 May 1998 10:04:41 -0400

Hi,
it is not problem to introduce atomic coordinates in
GSAS but first you have to convert them using any
spreadsheet like Excel into following format:
i n V .00000 .02528 .50000 1 V i .02791
i n O .00000 .11577 .72600 1 O1 i .01891
i n O .10143 .17495 .04042 1 O2 i .01493
i n O .09283 .18137 .36516 1 O3 i .02654
i n C .13218 .22760 .20938 1 C1 i .01772
i n C .29687 .10022 .70034 1 C2 i .05151

Where 1st and 2nd columns are GSAS input command,
3rd atom type, next 3 are xyz, then occupation, atom name,
the following "i" stands for isotropic and last column Uiso.
All positions have to be separated be space(s).
Next step is simple: copy this table and paste it into
GSAS window where the atomic editor is active.

Dr. Peter Y. Zavalij University Crystallographer
Materials Research Center, SUNY at Binghamton
Ph/Fax:(607)777-4623 E-mail:zavalij@binghamton.edu
http://imr.chem.binghamton.edu/zavalij/zavalij.html