[Ifeffit] Ifeffit Digest, Vol 169, Issue 20

Abhinav Prabhakar abhi.prabhakar at gmail.com
Wed Mar 22 20:46:15 CDT 2017


Hello Robert,

Thanks for your help.

We do not have access to ICSD at the moment, but should get it soon.
I can't see the pdf that you attached. Could you send it again?

Thank you very much.

Regards,
Abhinav



On Tue, Mar 21, 2017 at 3:02 AM, <ifeffit-request at millenia.cars.aps.anl.gov>
wrote:

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>    1. Re: Ifeffit Digest, Vol 169, Issue 9 (Robert Gordon)
>
>
> ----------------------------------------------------------------------
>
> Message: 1
> Date: Mon, 20 Mar 2017 12:02:41 -0700
> From: Robert Gordon <ragordon at alumni.sfu.ca>
> To: XAFS Analysis using Ifeffit <ifeffit at millenia.cars.aps.anl.gov>
> Subject: Re: [Ifeffit] Ifeffit Digest, Vol 169, Issue 9
> Message-ID:
>         <CA+FiM0HUOwyvK-=pU7Xa0UC-U=PKqeHYyu2gZ-VQgfYsxQt+7Q at mail.
> gmail.com>
> Content-Type: text/plain; charset="utf-8"
>
> Abhinav,
>
> As I mentioned previously, it is often helpful to check a database (i.e.
> the ICSD) for a standardised form of the crystal structure.
> As a courtesy, I have done that for you for this structure and attached a
> pdf. You would need to enter the structural
> information manually in ATOMS rather than by importing a cif file.
>
> Looking at the notes, the transformation from B11b to Cc is not so
> straightforward.
>
> You should check with your institution to see if they have access to this
> (ICSD) resource.
>
> regards,
> Robert
>
>
> On Wed, Mar 15, 2017 at 9:05 AM, Bruce Ravel <bravel at bnl.gov> wrote:
>
> > On 03/14/2017 06:15 AM, Abhinav Prabhakar wrote:
> >
> >> Attached is the CIF file in question. The crystal is Tobermorite 14A,
> >> taken from COD website.
> >>
> >>
> > Abhinav,
> >
> > I don't understand the contents of the CIF file in the context of the
> copy
> > of the International Tables that I have in front of me.  The list of
> > equivalent positions given in the CIF file just doesn't seem to be right
> > for space group 9.
> >
> > The CIF file is clearly using the C axis as the unique axis since the z
> > coordinate is the negated coordinate.  But the list of positions does not
> > correspond to any of the three cell choices.
> >
> > While this could be a problem in Artemis, I am inclined to think that the
> > authors of the paper cited in the CIF file made some kind of non-standard
> > choice for the setting of their crystal.
> >
> > As I said before, Artemis does what the International Tables tell it to
> > do.  If the author of a crystallography paper makes some non-standard
> > choice, Artemis won't know how to deal with it.
> >
> > B
> >
> >
> >
> > --
> >  Bruce Ravel  ------------------------------------ bravel at 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/
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> End of Ifeffit Digest, Vol 169, Issue 20
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-- 
*Abhinav Prabhakar*
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