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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