[Cod-bugs] KX and Angstrom

[Klaus-Dieter Liss - GTIIT]

Saulius,
thanks for the reply - actually, I haven't checked the Mg values in Detail - as they should come from the same original paper!
I worked on the Al side, though!
Klaus


On 12/07/2018 03:05 PM, Saulius Gražulis wrote:
> On 07/12/2018 07.39, Klaus-Dieter Liss - GTIIT wrote:
>> I wonder, whether in the old references, you have taken int account the
>> conversionfrom kX to Angstom:
>>
>> For example, take
>> 9012001
>> 9012002
>> For Al, a is listed as 4.04145 A, which is a little small as compared to
>> modern values. Multiplying it with the kX to A conversion factor,
>> 1.00202, it evaluates to
>> a=4.0496137 A, which is much closer and consistent with modern values.
>>
>> greetings, Klaus-Dieter
> Thank you for pointing this out! Indeed, the _cell_length_a reported in
> the 9012002 seems to be as reported in the paper, in kX.
>
> However, Mg cell constants in 9012001 are already recalculated, aren't they?
>
> We'll fix the Al cell constants in 9012002 (the CIF specification says
> that they must be in Å, so we need to convert kx->Å). I'll leave the
> original values in comments and possibly in a spetarate data item,
> _cod_cell_length_a_kX.
>
> Sincerely,
> Saulius
>

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Dr. Klaus-Dieter Liss
Professor, Technion - Israel Institute of Technology

Materials and Engineering Science Program
Materials and Quantum Beam Science
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