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 <umbreenrash...@yahoo.com> wrote: > Hi, > Kindly send me cif file of Ta2O5 > Regards > > > > Sent from my Samsung Galaxy smartphone. > > -------- Original message -------- > From: Peter Blaha <pbl...@theochem.tuwien.ac.at> > Date: 3/29/19 1:38 PM (GMT+05:00) > To: sherif Yehia <sherifyehia2...@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@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: bl...@theochem.tuwien.ac.at WIEN2k: http://www.wien2k.at > WWW: http://www.imc.tuwien.ac.at/TC_Blaha > -------------------------------------------------------------------------- > _______________________________________________ > Wien mailing list > Wien@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
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