If it is the "Transformation matrix (P,p)" that you are looking for, you
can get it as follows.
1. Go to: https://www.cryst.ehu.es/cryst/setstru.html
2. Click Browse button and select your Li3Co2SbO6_EXP_ncm.cif
3. Click Transform button
4. Select Initial C 1 2/m 1 [ cell choice 1 ]
5. Select Final B 1 1 2/m [ cell choice 2 ]
6. Click Transform button
7. Finally, you should see the following:
*Initial Setting*: C12/m1 [ cell choice 1 ] (No. 12)
12
5.2161 8.9888 5.1706 90 110.082 90
...
*Final Setting*: B112/m [ cell choice 2 ] (No. 12)
12 #B112/m:c2
5.2161 5.9516 8.9888 90.00 90.00 125.32
...
*Transformation matrix (P, p): a,-a-c,b; 0,0,0*
Matrix form:
(P, p) =
[ 1 -1 0 ] [ 0]
[ 0 0 1 ] [ 0]
[ 0 -1 0 ] [ 0]
Kind Regards,
Gavin
WIEN2k user
References:
https://www.cryst.ehu.es/cgi-bin/cryst/programs/nph-doc-trmat
https://mattermodeling.stackexchange.com/questions/4090/rotation-of-crystal-structure-to-match-another-structure-of-the-same-compound-po
On 7/25/2022 9:46 AM, shamik chakrabarti wrote:
Dear Wien2k users,
Please pardon me for asking a question
which may not directly linked to wien2k. I have two structures of
Li3Co2SbO6 (attached with this mail), one from experiment & another
from DFT simulation. The experimental structure is monoclinic with
angle Beta=110.082 degree. To simulate this monoclinic structure I
have to make the following changes using Vesta; b to c, c to b, &
angle Gamma= 125.318 degree. My query is; how the value of angle
different from 90 degree changes from 110.082 degree to 125.318
degree? Could you suggest the symmetry operation required to change
this value?
Looking forward to your reply.
with regards,
--
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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