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

[Scott Calvin]

Hi Ed,

In case it’s not clear, ATOMS is built in to Artemis. (Long, long ago ATOMS was a separate program, so many people still refer to that functionality of Artemis by that name.)

—Scott Calvin
Sarah Lawrence College

> On Aug 9, 2016, at 12:40 PM, Matthew Marcus <mamarcus at lbl.gov> wrote:
> 
> There are two different input files which take the extension .inp.  One is the feff.inp file, which is the input to FEFF and contains a list of
> coordinates (Cartesian, not crystallographic) of all atoms surrounding an absorpber atom out to a certain distance.  ATOMS produces this.  The other
> is an input file for ATOMS, which has a subset of the information found in a CIF file.  ATOMS can save this out as well once you fill in the form, and you
> can thus re-use it if, for instance, you want to re-run ATOMS to produce a feff.inp file for a different site as absorber.  ATOMS is the only program
> I know that produces FEFF files.
> 	mam
> 
> On 8/9/2016 9:26 AM, Ed Han wrote:
>> I see. Thank you for the insight!
>> 
>> Is it possible to create the same .inp or .cif file in FEFF6 (or any of the FEFF versions) as well?
>> 
>> Or is the ATOMS program the most recommended software to perform this task?
>> 
>> 
>> Regards,
>> Ed Han
>> 
>> On Mon, Aug 8, 2016 at 5:12 PM, Carlo Segre <segre at iit.edu <mailto:segre at iit.edu>> wrote:
>> 
>> 
>>    Hi Ed:
>> 
>>    You do not need to start with a CIF file at all.  All you need is the space group, the lattice constants and the atomic positions.  You can then fillin the blanks for the Atoms program yourself.
>> 
>>    Carlo
>> 
>> 
>>    On Mon, 8 Aug 2016, Ed Han wrote:
>> 
>>        Hello All,
>> 
>>        I apologize in advance if this is not the correct method to reply to the
>>        thread.
>> 
>>        Thank you for your replies and suggestions. I will look further into
>>        determining the atomic structure of the Hf-Al intermetallics through their
>>        papers.
>> 
>>        Once I obtain this information, how do I go about creating the actual CIF
>>        file? Can I just open up any arbitrary CIF file and then change the
>>        parameters and name to match that of the Hf-Al systems?
>> 
>>        Lastly, going through some CIF files from crystallography.net <http://crystallography.net>, I notice
>>        that some of the 3D models from the CIF has a different stoichiometry from
>>        the designated crystal. For example, I have attached a CIF file of SiO2
>>        that I have found; however, the 3D representation only has 1 Silicon atom
>>        and 1 Oxygen atom. Do you have any insight on this disparity?
>> 
>>        Regards,
>>        Ed Han
>> 
>> 
>>    --
>>    Carlo U. Segre -- Duchossois Leadership Professor of Physics
>>    Interim Chair, Department of Chemistry
>>    Director, Center for Synchrotron Radiation Research and Instrumentation
>>    Illinois Institute of Technology
>>    Voice: 312.567.3498 <tel:312.567.3498>            Fax: 312.567.3494 <tel:312.567.3494>
>>    segre at iit.edu <mailto:segre at iit.edu>   http://phys.iit.edu/~segre   segre at debian.org <mailto:segre at debian.org>
>> 
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