[Wien] Querry in a resultant structure
Abderrahmane Reggad
jazairdz at gmail.com
Sun Oct 29 20:08:29 CET 2017
Thank you Lyudmila for you comment
As a last step I need from all of you to show me how to get the AFMIII
structure from the these two links and the following non magnetic structure
of NiS-MnP (orthorhombic):
https://ibb.co/nt2nFm
https://ibb.co/mqySFm
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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