[Wien] FeO

[tran at theochem.tuwien.ac.at]

Hi,

If you are considering the ground-state of FeO which is antiferromagnetic
(AFII) you need a unit cell which contains two formula units.
I attached such a struct file. It would be good to try to understand it.

F. Tran

On Thu, 8 Aug 2013, Antonio Vanderlei dos Santos - Fisica wrote:

> 
> dear users
> I'm working with the oxide FeO. Could someone tell me the unitary cell of this compound.
> 
>  
> 
> Dr Antonio
>  
> 
>
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FeO_AFII                                                    
R   LATTICE,NONEQUIV.ATOMS:  3166_R-3m                      
MODE OF CALC=RELA unit=ang 
  5.791258  5.791258 28.371255 90.000000 90.000000120.000000
ATOM  -1: X=0.00000000 Y=0.00000000 Z=0.00000000
          MULT= 1          ISPLIT= 8
Fe1        NPT=  781  R0=0.00005000 RMT=    2.1600   Z: 26.0
LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
                     0.0000000 1.0000000 0.0000000
                     0.0000000 0.0000000 1.0000000
ATOM   2: X=0.50000000 Y=0.50000000 Z=0.50000000
          MULT= 1          ISPLIT= 8
Fe2        NPT=  781  R0=0.00005000 RMT=    2.1600   Z: 26.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
ATOM   3: X=0.25000000 Y=0.25000000 Z=0.25000000
          MULT= 2          ISPLIT= 8
ATOM   3:X= 0.75000000 Y=0.75000000 Z=0.75000000
O          NPT=  781  R0=0.00010000 RMT=    1.9100   Z:  8.0
LOCAL ROT MATRIX:    0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
                     0.0000000 0.0000000 0.0000000
   0      NUMBER OF SYMMETRY OPERATIONS