[Ifeffit] Co2MnO4 atoms.inp files

[Barton, David (DG)]

JeongEunSuk,
 
 
This message box appear when the data was imported into Athena, so use the Atoms.inp file with caution.
-------------------
  "F d -3 m" appears in the International Tables with
  multiple choices of origin.  If the atoms list seems wrong, you
  should use a shift vector of:
 -0.125, -0.125, -0.125
----------------------
 
! This atoms input file was generated by Artemis 0.8.013
! Atoms written by and copyright (c) Bruce Ravel, 1998-2001
title = Manganese Dicobalt Tetraoxide
title = Mn Co2 O4
title = Co2 Mn1 O4
title = Gautier, J.L.;Barbato, S.;Brenet, J.
title = Comptes Rendus Hebdomadaires des Seances de l`Academie des Sciences, 
title = Serie C, Sciences Chimiques (1966-)
title = Ionic repartition in the manganese cobaltite
space = f d -3 m
a =   8.280 b =   8.280 c =   8.280
alpha =  90.0 beta =  90.0 gamma =  90.0
core = Co1 edge = K rmax =   9.1080
shift   0.00000   0.00000   0.00000
atoms
! elem   x          y          z     tag           occ.
  Co    0.12500    0.12500    0.12500  Co1           0.66670
  Mn    0.12500    0.12500    0.12500  Mn1           0.33330
  Co    0.50000    0.50000    0.50000  Co2           0.66670
  Mn    0.50000    0.50000    0.50000  Mn2           0.33330
  O     0.26400    0.26400    0.26400  O1            1.00000

 
Dave


________________________________

	From: ifeffit-bounces at millenia.cars.aps.anl.gov [mailto:ifeffit-bounces at millenia.cars.aps.anl.gov] On Behalf Of JeongEunSuk
	Sent: Wednesday, February 04, 2009 2:41 AM
	To: ifeffit
	Subject: [Ifeffit] Co2MnO4 atoms.inp files
	
	
	Hello all
	I want to get Co2MnO4 atoms.inp. I know that Co2MnO4 is a spinel structure, however I dont know the position of each atom in unit cell.
	If anyone knows that, please answer me...
	
	
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