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

[Carlo Segre]

It is even pretty easy in the old Artemis.  No need to load data just 
start from Theory and make a new Atoms input file then use the Theory menu 
to Write Special Output.


Carlo

On Tue, 9 Aug 2016, Matthew Marcus wrote:


Oh, the Demeter menu.  I was looking in Artemis itself.  Thanks!
mam

On 8/9/2016 11:07 AM, Bruce Ravel wrote:

On 08/09/2016 01:50 PM, Matthew Marcus wrote:

This actually results in a bit of inconvenience - if you want to use
ATOMS, you have to load some data into Artemis and pretend you want to
analyze it.


There is a "Stand-alone Atoms" item in the frickin' Start Menu.  How does 
that constitute an inconvenience?  If that's too many clicks for you, drag 
and drop a shortcut to the desktop.


You can use atoms from the command line to read an input or CIF file and 
write to a file or to standard output.  You can use atoms from the command 
line with the "--wx" switch to fire up the stand-alone GUI app.


I acknowledge that the web app that died last January was widely used and 
that I am an unredeemable lay-about for not recreating it.  But your 
criticism is a bit unfair, Matthew.


B


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit



--
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: 312.567.3498Fax: 312.567.3494
se...@iit.edu   http://phys.iit.edu/~segre   se...@debian.org
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Matthew Marcus]

Oh, the Demeter menu.  I was looking in Artemis itself.  Thanks!
mam

On 8/9/2016 11:07 AM, Bruce Ravel wrote:

On 08/09/2016 01:50 PM, Matthew Marcus wrote:

This actually results in a bit of inconvenience - if you want to use
ATOMS, you have to load some data into Artemis and pretend you want to
analyze it.


There is a "Stand-alone Atoms" item in the frickin' Start Menu.  How does that 
constitute an inconvenience?  If that's too many clicks for you, drag and drop a shortcut 
to the desktop.

You can use atoms from the command line to read an input or CIF file and write to a file 
or to standard output.  You can use atoms from the command line with the "--wx" 
switch to fire up the stand-alone GUI app.

I acknowledge that the web app that died last January was widely used and that 
I am an unredeemable lay-about for not recreating it.  But your criticism is a 
bit unfair, Matthew.

B


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Matt Newville]

On Tue, Aug 9, 2016 at 1:07 PM, Bruce Ravel  wrote:

> On 08/09/2016 01:50 PM, Matthew Marcus wrote:
>
>> This actually results in a bit of inconvenience - if you want to use
>> ATOMS, you have to load some data into Artemis and pretend you want to
>> analyze it.
>>
>
> There is a "Stand-alone Atoms" item in the frickin' Start Menu.  How does
> that constitute an inconvenience?  If that's too many clicks for you, drag
> and drop a shortcut to the desktop.
>
> You can use atoms from the command line to read an input or CIF file and
> write to a file or to standard output.  You can use atoms from the command
> line with the "--wx" switch to fire up the stand-alone GUI app.
>
> I acknowledge that the web app that died last January was widely used and
> that I am an unredeemable lay-about for not recreating it.  But your
> criticism is a bit unfair, Matthew.
>


Oh, the WebAtoms problem is all me!

--Matt
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Bruce Ravel]

On 08/09/2016 01:50 PM, Matthew Marcus wrote:

This actually results in a bit of inconvenience - if you want to use
ATOMS, you have to load some data into Artemis and pretend you want to
analyze it.


There is a "Stand-alone Atoms" item in the frickin' Start Menu.  How 
does that constitute an inconvenience?  If that's too many clicks for 
you, drag and drop a shortcut to the desktop.


You can use atoms from the command line to read an input or CIF file and 
write to a file or to standard output.  You can use atoms from the 
command line with the "--wx" switch to fire up the stand-alone GUI app.


I acknowledge that the web app that died last January was widely used 
and that I am an unredeemable lay-about for not recreating it.  But your 
criticism is a bit unfair, Matthew.


B

--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Matthew Marcus]

This actually results in a bit of inconvenience - if you want to use ATOMS, you 
have to load some data into Artemis and pretend you want to analyze it.

Another thing for a newbie to beware of - if you have inequivalent sites for 
your absorbing atom, you have to run ATOMS and FEFF separately for each of 
these,
then add the resulting spectra in proportion determined by stoichiometry.  If 
you use a program like Diamond, it tells you the Wyckoff notation (e.g. 12a 
meaning
that a unit cell has 12 such atoms in it, even though they're specified once).  
I think ATOMS can produce a file with each atom listed explicitly (XYZ, I think)
and you could count that.
mam

On 8/9/2016 10:35 AM, Scott Calvin wrote:

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  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 mailto:se...@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 

   se...@iit.edu    http://phys.iit.edu/~segre   
se...@debian.org 

   ___
   Ifeffit mailing list
   Ifeffit@millenia.cars.aps.anl.gov 
   http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit 

   Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit 





___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit



___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

Re: [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  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 > > 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 
>> 
>>se...@iit.edu    http://phys.iit.edu/~segre   
>> se...@debian.org 
>> 
>>___
>>Ifeffit mailing list
>>Ifeffit@millenia.cars.aps.anl.gov 
>> 
>>http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit 
>> 
>>Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit 
>> 
>> 
>> 
>> 
>> 
>> ___
>> Ifeffit mailing list
>> Ifeffit@millenia.cars.aps.anl.gov
>> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
>> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>> 
> ___
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Matthew Marcus]

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 mailto:se...@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 

se...@iit.edu    http://phys.iit.edu/~segre   
se...@debian.org 

___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov 
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit 

Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit 





___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Ed Han]

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  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: 312.567.3498Fax: 312.567.3494
> se...@iit.edu   http://phys.iit.edu/~segre   se...@debian.org
>
> ___
> Ifeffit mailing list
> Ifeffit@millenia.cars.aps.anl.gov
> http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
> Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit
>
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Carlo Segre]

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: 312.567.3498Fax: 312.567.3494
se...@iit.edu   http://phys.iit.edu/~segre   se...@debian.org
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Matthew Marcus]

Use ATOMS, which lets you define the structure by filling in a form, then save 
as an ATOMS .inp file.  You don't need the .cif.  I forget whether ATOMS
can save as .cif.

The crystallographic symmetry rules will duplicate the O atom for you.  The CIF 
only shows symmetry-inequivqlent atoms.
mam

On 8/8/2016 3:44 PM, 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


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

Re: [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@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit





___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Matthew Marcus]

I'm afraid a PDF file of that sort is useless for EXAFS work because it doesn't 
tell you where the atoms are.  It only tells you the size of the unit cell,
unless you use it to solve the crystal structure yourself, which I don't 
recommend :-)  You need to search the literature for structures which include
the atomic positions and, probably, transcribe them manually into Atoms.  The 
paper referred to in the PDF gives calculated (not experimental) values
for the atomic displacements, from which, with some care, it would be possible 
to figure out coordinates.  However, it would be better to have experimental
data.  A bit of Googling shows that it's not going to be trivial to get all the 
parameters because the papers tend to tell you that the structures are
like other structures, but with certain parameters different, and you'll have 
to fill in the blanks.
mam


On 8/8/2016 2:02 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@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit


___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit

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

[Bruce Ravel]

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@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit




--
 Bruce Ravel   bra...@bnl.gov

 National Institute of Standards and Technology
 Synchrotron Science Group at NSLS-II
 Building 743, Room 114
 Upton NY, 11973

 Homepage:http://bruceravel.github.io/home/
 Software:https://github.com/bruceravel
 Demeter: http://bruceravel.github.io/demeter/
___
Ifeffit mailing list
Ifeffit@millenia.cars.aps.anl.gov
http://millenia.cars.aps.anl.gov/mailman/listinfo/ifeffit
Unsubscribe: http://millenia.cars.aps.anl.gov/mailman/options/ifeffit