[Ifeffit] atoms file of Zr-foil

JeongEunSuk eunsuk1986 at hotmail.com
Sat May 26 16:03:01 CDT 2012


Hello  everyone
 Does anybody know atoms file of Zr-foil?
I checked it in atoms.inp archive but it is no there. 
so  
I made it as following: 
 
title name:     Zirconium
title formula:  Zr
title sites:    Zr1
title refer1:   
title refer2:
title schoen:
title notes1:  metal, hexagonal close packed
space  p 63/ m m c
a    = 3.232     b = 3.232      c = 514.7
alpha= 90    
rmax = 6.00
core = Zr1
atom
Zr  0.33333   0.66667   0.25000  Zr1
------
 
is it right? 		 	   		  
-------------- next part --------------
An HTML attachment was scrubbed...
URL: <http://millenia.cars.aps.anl.gov/pipermail/ifeffit/attachments/20120527/a80537c4/attachment.html>


More information about the Ifeffit mailing list