Thank you for your feedback
As you said, I have clustered the Al on one side of supercell and "layered"
like distribution.
I've tried different distributions before. I have had some attempts where
"x sgroup" gives different space groups.
For example, on my last attempt, I replaced the 1st, 4th,
It is VERY important to check which In atoms you replace by Al.
View your structure and check: Did you cluster the Al on one side of the
supercell ? Did you introduce a "layered" like distribution ?
Most likely you want a "random" substitution, without any ordering
(otherwise experiment
Depending upon how you do the replacement it is very possible that a
smaller cell with a different spacegroup has been found.
No indication that you are doing something wrong. Then again, you might be
if you are incorrectly representing what is in experiment. That is your
task to determine.
Dear Wien2k users,
In my original struct file, I have (B Lattice) 3 non equiv. atoms (Chemical
form: AgInS2), space group 122_I-42d, and 8 number of symmetry operations.
I do 2x2x2, P lattice type supercell and I have 48 non equiv. (16 Ag, 16
In, 16 S) atoms. I want chemical form like
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