Re: [Spglib-users] Discrepancy in data for mvc-11541

[Atsushi T. <atz...@gm...>]

Dear Goutham,

I reply to the spglib mailing list. About the crystallography, I think
you are correct. But,

- I don't know what is mvc-11541.
- I don't know SpacegroupAnalyzer.

So if you want to get some answer (not guaranteed though), please your
problem down to that spglib can directly apply.

Togo

On Tue, Oct 10, 2017 at 5:43 AM, Goutham Sreekar A. R.
<sre...@gm...> wrote:
> Hi Togo,
>
> The discussion I had at Materials Project discussion group led me to post
> this question in spglib mailing lists. May be this link
> https://discuss.materialsproject.org/t/discrepancy-in-data-for-mvc-11541/782
> provide you some information as to why I posted this query.
>
> Regards,
> Goutham
>
> A R Goutham Sreekar
> Dept. of Metallurgical and Materials Science,
> Indian Institute of Technology Madras,
> Chennai, India-600036.
>
> On Mon, Oct 9, 2017 at 7:45 PM, Goutham Sreekar A. R.
> <sre...@gm...> wrote:
>>
>> Hi Togo,
>>
>> Thank you for replying. May be I did not articulate well, the point that I
>> am trying to make is, according to Crystallography, a Hexagonal crystal
>> system can have either "6" or "-6" or "6/m" or "622" or  "6mm" or "-62m" or
>> "6/mmm" as point symmetries. Only a Orthorhombic Crystal system can have a
>> "mmm" point symmetry. Therefore, I feel that the point symmetry for
>> mvc-11541 is incorrect or am I missing something?
>>
>> The above mentioned information can be found in
>> http://pd.chem.ucl.ac.uk/pdnn/symm2/group32.htm
>>
>>
>> Regards,
>> Goutham
>>
>> A R Goutham Sreekar
>> Dept. of Metallurgical and Materials Science,
>> Indian Institute of Technology Madras,
>> Chennai, India-600036.
>>
>> On Sun, Oct 8, 2017 at 6:42 PM, Atsushi Togo <atz...@gm...> wrote:
>>>
>>> Hi,
>>>
>>> I don't see what you mean.
>>>
>>> Togo
>>>
>>> On Sun, Oct 8, 2017 at 10:05 PM, Goutham Sreekar A. R.
>>> <sre...@gm...> wrote:
>>> > Hi,
>>> > Could you please verify the point group of mvc-11541? As far as I know
>>> > a
>>> > simple hexagonal crystal structure cannot have “mmm” point group
>>> > symmetry.
>>> >
>>> > A R Goutham Sreekar
>>> > Dept. of Metallurgical and Materials Science,
>>> > Indian Institute of Technology Madras,
>>> > Chennai, India-600036.
>>> >
>>> >
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>>>
>>>
>>>
>>> --
>>> Atsushi Togo
>>> Elements Strategy Initiative for Structural Materials, Kyoto university
>>> E-mail: atz...@gm...
>>>
>>>
>>> ------------------------------------------------------------------------------
>>> Check out the vibrant tech community on one of the world's most
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>>
>>
>



-- 
Atsushi Togo
Elements Strategy Initiative for Structural Materials, Kyoto university
E-mail: atz...@gm...