[Ifeffit] Converting PDF files to CIF files for usage in Artemis

[Matthew Marcus]

That's a theoretical paper, so I don't know how reliable those numbers are.  It will take Han some care with crystallography to translate the data into something
usable by Atoms, i.e. a complete site list.  I suggest starting with structures with the same code (e.g. D022) and filling in new parameters per that paper
or experimental ones.
	mam

On 8/8/2016 2:15 PM, Bruce Ravel wrote:
>
> Have you read the Colinet & Pasturel paper?  Skimming through it, it seems like section III.b along with Fig 1 gives enough information to fill in the Atoms window (http://bruceravel.github.io/demeter/documents/Artemis/feff/index.html) by hand.
>
> B
>
>
> On 08/08/2016 05:02 PM, Ed Han wrote:
>> Dear All,
>>
>> In the upcoming fall, my research group plans on performing XAS studies
>> observing the Hf L3-edge for various Hf-Al intermetallic samples.
>>
>> In preparation for the experiments, I am looking for CIF files of the
>> various Hf-Al intermetallic systems, including HfAl3, HfAl2, Hf4Al3, etc.
>>
>> Upon scavenging through a multitude of crystallographic databases, I was
>> not able to find any CIF files of Hf-Al intermetallics. However, I have
>> acquired powder diffraction files (PDF) for said intermetallics.
>>
>> Seeing as how PDFs cannot be used in Artemis for EXAFS data analysis (to
>> my knowledge), is there a way to convert PDFs into CIFs? I have attached
>> one of the PDF files to demonstrate what information it contains.
>>
>> I would really appreciate your help!
>>
>> Regards,
>> Edmund Han
>>
>>
>>
>>
>>
>> _______________________________________________
>> Ifeffit mailing list
>> Ifeffit at millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>>
>
>