[Wien] Re.Convert from hexagonal to(struct file)

[Rocquefelte]

Dear Mahdisa,

Sorry for this late answer, I was teaching ...
Two solutions could be considered:

1-  look at the bibao web site.
More specifically, a section give the matrix allowing to transform a 
structure into subgroup : http://www.cryst.ehu.es/cryst/maxsub.html

2- Use PowderCell (for example). This program is free and can be 
downloaded at: http://www.ccp14.ac.uk/tutorial/powdcell/
After loading an case.ins file you can convert your structure into a 
subgroup. (clic on Structure/Subgroups/I)

In both cases, you will have to proceed in 2 steps:
P63/mmc --> Cmcm
Cmcm     --> C2/m

Regards

Xavier



MAHDI SALMANI HIRMAND a écrit :
> /Dear Xavier,/
> /The attach file is my MnAs.struct./
> /Your's/
> /Mahdisa/
>
>
> ------------------------------------------------------------------------
>
> MnAs                                                                           
> H   LATTICE,NONEQUIV.ATOMS:  2 194 P63/mmc                                     
> MODE OF CALC=RELA unit=bohr                                                    
>   7.037000  7.037000 10.780000 90.000000 90.000000120.000000                   
> ATOM  -1: X=0.33333333 Y=0.66666667 Z=0.75000000
>           MULT= 2          ISPLIT= 4
>       -1: X=0.66666667 Y=0.33333333 Z=0.25000000
> As1        NPT=  781  R0=0.00005000 RMT=   2.20000   Z: 33.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
> ATOM  -2: X=0.00000000 Y=0.00000000 Z=0.50000000
>           MULT= 2          ISPLIT= 4
>       -2: X=0.00000000 Y=0.00000000 Z=0.00000000
> Mn1        NPT=  781  R0=0.00005000 RMT=   2.20000   Z: 25.0                   
> LOCAL ROT MATRIX:    1.0000000 0.0000000 0.0000000
>                      0.0000000 1.0000000 0.0000000
>                      0.0000000 0.0000000 1.0000000
>   24      NUMBER OF SYMMETRY OPERATIONS
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>        1
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>        2
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>        3
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>        4
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.50000000
>        5
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>        6
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>        7
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>        8
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>        9
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.50000000
>       10
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       11
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.50000000
>       12
> -1 0 0 0.00000000
>  0-1 0 0.00000000
>  0 0-1 0.00000000
>       13
>  0 1 0 0.00000000
> -1 1 0 0.00000000
>  0 0-1 0.00000000
>       14
>  1-1 0 0.00000000
>  1 0 0 0.00000000
>  0 0-1 0.00000000
>       15
>  1 0 0 0.00000000
>  0 1 0 0.00000000
>  0 0-1 0.50000000
>       16
>  0-1 0 0.00000000
>  1-1 0 0.00000000
>  0 0-1 0.50000000
>       17
> -1 1 0 0.00000000
> -1 0 0 0.00000000
>  0 0-1 0.50000000
>       18
>  0-1 0 0.00000000
> -1 0 0 0.00000000
>  0 0 1 0.00000000
>       19
> -1 1 0 0.00000000
>  0 1 0 0.00000000
>  0 0 1 0.00000000
>       20
>  1 0 0 0.00000000
>  1-1 0 0.00000000
>  0 0 1 0.00000000
>       21
>  0 1 0 0.00000000
>  1 0 0 0.00000000
>  0 0 1 0.50000000
>       22
>  1-1 0 0.00000000
>  0-1 0 0.00000000
>  0 0 1 0.50000000
>       23
> -1 0 0 0.00000000
> -1 1 0 0.00000000
>  0 0 1 0.50000000
>       24
>   
> ------------------------------------------------------------------------
>
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