[Wien] Query regarding same structure with different symmetry

[Gavin Abo]

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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