[Wien] Query regarding same structure with different symmetry

[shamik chakrabarti]

Dear Prof. Gavin,
 .  .  .  .  .  .  Thank you for your informative response Sir. It is very
helpful for me.

With kind regards,

On Wed, Jul 27, 2022, 13:47 Gavin Abo <gabo13279 at gmail.com> wrote:

> 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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