Dear Matt,

Thank you very much for the great work of Larixite.
Can I propose a function for creating input files of FEFF or FDMNES?
This function may be not realistic to achieve but can be very helpful if 
we have.

As we know, we always do some doping to alter the physical property of 
materials.
The doping are randomly distributed on the lattice site.
And the kind of doping atoms can be one, two, three,...
In the extreme condition, many kinds of doping atoms are put into the 
host and the material becomes high-entropy alloy, which is now widely 
studied by XAFS (HERFD technique, to overcome the multiple edge problem).

Can you induce the function that can be used to edit the ATOMS part of 
the FEFF input file to introduce one or multiple doping atoms in the 
lattice and these doping can be randomly distributed?


Best regards,

Fan Dongxiao,
Spring-8, Japan

----- Original Message -----
> Hi Folks,
> 
> As some of you have noticed, the WebAtoms application stopped working 
on millenia.cars.aps.anl.gov a month or so ago.  We now have a start of 
an alternative at  https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/larixite__;!!G_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9L5aw_Xk$

> 
> This uses PyMatGen to convert CIF files into Feff.inp files.  This 
includes a simple searchable interface to data collected from the 
American Mineralogist Crystal Structure Database (https://urldefense.us/v3/__https://rruff.geo.arizona.edu/AMS/amcsd.php__;!!G_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9-ABau5k$
) of published mineral structures that has been included in xraylarch 
for some time. You can upload a CIF file – and most should work.
> 
> We expect to be able to add inputs for FDMNES soon, and we’re looking 
into formats for other calculations (say, Ocean) as well.  On a 
practical note, we thought it would be best to pull this code out of the 
main Larch repository and start a fresh project just for “working with 
crystallographic information and atomic clusters to generate inputs for 
XAS calculations”.   This code is now under https://urldefense.us/v3/__https://github.com/xraypy/larixite__;!!G_uCfscf7eWS!ZXQ2kUFpdV0HV2BeHhKF9ERcYZ6TtE1u0wvLQgHbH8NUFo5t9BrEkqK9_DUHiFFSEYT2zVxAj_OwPbKKkG8wmKam3B8j8iu9VhyDroc$
 (and does not rely on the larger xraylarch package).  At some point 
soon we plan to remove this code from xraylarch itself and use this 
project for that functionality.
> 
> This is all sort of new, so suggestions on any part of this and bug 
reports are most welcome.
> 
> --Matt
> 
>  
> ifeffit mailing list:  https://urldefense.us/v3/__https://millenia.cars.aps.anl.gov/mailman3/lists/ifeffit.millenia.cars.aps.anl.gov/__;!!G_uCfscf7eWS!fhZnp3Ga8fGYGp65th6mm6GRHTeRZsWB24vS1vMEPh44_AHEjQyoYhfVZYO2nHMnWOGmFpTGnEJI42fhJnMO_DzXO9HlmXeX2w$

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