[Wien] Querry in a resultant structure

[Abderrahmane Reggad]

Thank you pieper for your answer

I am studying the magnetic order of type III with Ni1,Ni2 up and Ni3, Ni4
down according the figure included.

This is the procedure that I adopted:

-supercell 1x1x1 P to make the 4 atoms Ni indepedent a

-  I make the Ni1 and Ni2 to be the atom Ni1 and the atoms Ni3 and Ni4 to
be the atom Ni2.
- sgroup to search a new space group

- I got the new strycture with monoclinic space group but with orthorhombic
lattice parameters.

I want to know if this new structure is true or not.


The non magnetic structure is as follows:

NiS-MnP

P   LATTICE,NONEQUIV.ATOMS:  2 62_Pnma

MODE OF CALC=RELA unit=ang

 10.056514  6.692230 10.722761 90.000000 90.000000 90.000000
ATOM  -1: X=0.00500000 Y=0.25000000 Z=0.20000000

          MULT= 4          ISPLIT= 8

      -1: X=0.99500000 Y=0.75000000 Z=0.80000000

      -1: X=0.50500000 Y=0.25000000 Z=0.30000000

      -1: X=0.49500000 Y=0.75000000 Z=0.70000000

Ni         NPT=  781  R0=0.00005000 RMT= 2.08        Z:
28.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

                     1.0000000 0.0000000 0.0000000

ATOM  -2: X=0.20000000 Y=0.25000000 Z=0.57000000

          MULT= 4          ISPLIT= 8

      -2: X=0.80000000 Y=0.75000000 Z=0.43000000

      -2: X=0.70000000 Y=0.25000000 Z=0.93000000

      -2: X=0.30000000 Y=0.75000000 Z=0.07000000

S          NPT=  781  R0=0.00010000 RMT= 1.70        Z:
16.0
LOCAL ROT MATRIX:    0.0000000 1.0000000 0.0000000

                     0.0000000 0.0000000 1.0000000

                     1.0000000 0.0000000 0.0000000

   8      NUMBER OF SYMMETRY OPERATIONS

Best regards
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