[Wien] Query regarding same structure with different symmetry

[shamik chakrabarti]

Dear Prof. Gavin,

                     I have another query. I want to transform the DFT
converged struct file with B112/m [ cell choice 2 ] (No. 12) to the
analogue of Experimental cif file with C12/m1 [ cell choice 1 ] (No. 12) .
But, as the struct file comes with P type, it is not able to be recognized
as B112/m [ cell choice 2 ] (No. 12) in the link you have provided. Please
suggest what to do?

with kind regards,

On Wed, 27 Jul 2022 at 14:46, shamik chakrabarti <shamik15041981 at gmail.com>
wrote:

> 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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>>
>

-- 
Dr. Shamik Chakrabarti
Research Fellow
Department of Physics
Indian Institute of Technology Patna
Bihta-801103
Patna
Bihar, India
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