Jacco
I didn't actually use these cif files for my simulations, I entered the data
by hand (including fractions where the software would take it). :-)
The cif data is just there for other people's convenience - different powder
software like different cif file formats anyhow. In any case, if
The cell is in space group P3112
There aren't even any structures with this space group in the ICSD
(not even the other enantiomorph P3212)
Hmm, I found 24 entries in ICSD for P3122, especially minerals such as
Muscovite 3T but also things like V6C5 and Ag2HPO4 but not Li3MnNiCoO6
Cenzual,
Alan
I agree - I found them as well, but this particular P3112/P3212 group is
very rare. Given that software tends to deal with space group
interpretation on a case-by-case basis it does mean that problems can be
specific to a particular group - especially if it hasn't been tested before.
Some
Pam,
I hope that when you used GSAS you entered (as per instructions) p 31 1
2 and not p3112.
Bob
R.B. Von Dreele
IPNS Division
Argonne National Laboratory
Argonne, IL 60439-4814
-Original Message-
From: Whitfield, Pamela [mailto:[EMAIL PROTECTED]
Sent: Monday, October 18, 2004 12:50
Bob
I did indeed - I tried GSAS and it behaves itself.
Pam
Dr Pamela Whitfield CChem MRSC
Energy Materials Group
Institute for Chemical Process and Environmental Technology
Building M12
National Research Council Canada
1200 Montreal Road
Ottawa ON K1A 0R6
CANADA
Tel: (613) 998 8462
Pam,
As a developer and someone who uses other software to test against, I
have been following the discussion with interest. This is a complex area
and it goes to show the importance of having a few programs if only for
testing purposes.
I am puzzled by your cif data however as I cant get past
AlanI'm afraid that the cif files weren't overly good
ones - I don't normally use them. For the R-3m the Li 1/2 fractional
coordinate is for the z, not y. The structures are related by a Ö3a x Ö3a relationship with Z = 3
for the R-3m and Z = 9 for the P3112.Here are the STR files. You can
Alan,
One of your operators is a typo.
-x+y, y, -z+1/3 should be Y-X Y 1/3-Z
Bob
From: alan coelho [mailto:[EMAIL PROTECTED]
Sent: Mon 10/18/2004 3:16 PM
To: [EMAIL PROTECTED]
Pam,
As a developer and someone who uses other software to test
Title: Message
Pam,
If the
other programs are in error at the hkl stage then my suggestion is to send the
hkls from the apparently working programs to the authors of the apparently not
working programs.
Or
better yet those authors should contact you as I for one am always on the look
