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

Ed Han edhan57 at gmail.com
Tue Aug 9 11:26:36 CDT 2016

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?

Ed Han

On Mon, Aug 8, 2016 at 5:12 PM, Carlo Segre <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, 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            Fax: 312.567.3494
> segre at iit.edu   http://phys.iit.edu/~segre   segre at debian.org
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