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
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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