[Wien] DyFe3

[Laurence Marks]

https://www.google.com/search?q=Ta2O5+CIF&oq=Ta2O5+CIF&aqs=chrome..69i57.5065j0j7&sourceid=chrome&ie=UTF-8


On Mon, Apr 1, 2019 at 9:00 AM umbreenrasheed <umbreenrasheed at yahoo.com>
wrote:

> Hi,
> Kindly send me cif file of Ta2O5
> Regards
>
>
>
> Sent from my Samsung Galaxy smartphone.
>
> -------- Original message --------
> From: Peter Blaha <pblaha at theochem.tuwien.ac.at>
> Date: 3/29/19 1:38 PM (GMT+05:00)
> To: sherif Yehia <sherifyehia2017 at gmail.com>
> Subject: Re: [Wien] DyFe3
>
> Both cif files work properly with cif2struct.
>
> The "symmetrized" one has symmetry operations listed, so uses them and
> produces therefore the "conventional" hexagonal unit cell, which has 3
> times as many atoms as the primitive R cell.
>
> When you take this struct file and run   x sgroup, sgroup realizes this
> and produces a new one (case.struct_sgroup). When you accept this, you
> get the same case.struct as when using DyFe3.cif (which does not list
> symmetry operations and therefore cif2struct produces immediately the
> primitive R cell).
>
> Of course, the 2 structures differ slightly in lattice parameters and
> positional parameters. Which one are "better", I don't know. You should
> optimize  them anyway.
>
>
> On 3/28/19 10:24 PM, sherif Yehia wrote:
> > Dear  Users and experts
> >
> >     I am interested in calculating magnetic properties for DyFe3 found
> > two sources for the DyFe3.cif
> >
> >    1- got DyFe3.cif file from
> >
> >
> http://07110yoph.1104.y.https.materials.springer.com.mplbci.ekb.eg/isp/crystallographic/docs/sd_0251244
>
> > (Attached)
> >
> >      I used cif2sruct to  get the strucutre file      DyFe3.struct
> >
> >     2- another .cif file from
> >
> >      DyFe3_mp-1101819_symmetrized.cif
> >
> > https://materialsproject.org/materials/mp-1101819/#  (Attached )
> >
> >      I used cif2sruct to  get the strucutre file
> >
> >      DyFe3_mp-1101819_symmetrized.struct
> >
> >    My  question is  why they are not the same
> >     I hope you can point my mistake
> >
> >     Thank you all for the help
> >
> > _______________________________________________
> > Wien mailing list
> > Wien at zeus.theochem.tuwien.ac.at
> > http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> > SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
> >
>
> --
>
>                                        P.Blaha
> --------------------------------------------------------------------------
> Peter BLAHA, Inst.f. Materials Chemistry, TU Vienna, A-1060 Vienna
> Phone: +43-1-58801-165300             FAX: +43-1-58801-165982
> Email: blaha at theochem.tuwien.ac.at    WIEN2k: http://www.wien2k.at
> WWW:   http://www.imc.tuwien.ac.at/TC_Blaha
> --------------------------------------------------------------------------
> _______________________________________________
> Wien mailing list
> Wien at zeus.theochem.tuwien.ac.at
> http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien
> SEARCH the MAILING-LIST at:
> http://www.mail-archive.com/wien@zeus.theochem.tuwien.ac.at/index.html
>


-- 
Professor Laurence Marks
"Research is to see what everybody else has seen, and to think what nobody
else has thought", Albert Szent-Gyorgi
www.numis.northwestern.edu ; Corrosion in 4D: MURI4D.numis.northwestern.edu
Partner of the CFW 100% program for gender equity, www.cfw.org/100-percent
Co-Editor, Acta Cryst A
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://zeus.theochem.tuwien.ac.at/pipermail/wien/attachments/20190401/c06bd6d8/attachment.html>