[Wien] wein2k_revised_In2O3_structure
zhchwsd@163.com
zhchwsd at 163.com
Thu Nov 27 03:42:23 CET 2008
Dear WIEN2K users:
It is well known that Bixbyite In2O3 have crystal systemmy 206 (Ia-3). When I design the crystal system of P type, the StructGen give a new system of 3_p2. wen visulize using crysden, the atomic positions are very differnt.
Attachement are new structrue, I'll appreciate any suggestions for anyone.
C. W. Zhang
-----------------structure:
Bixbyite In2O3
P LATTICE,NONEQUIV.ATOMS: 223_P2
MODE OF CALC=RELA unit=bohr
19.124800 19.124800 19.124800 90.000000 90.000000 90.000000
ATOM -1: X=0.25000000 Y=0.50000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-1: X=0.75000000 Y=0.50000000 Z=0.00000000
In1 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.25000000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-2: X=0.75000000 Y=0.00000000 Z=0.00000000
In2 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -3: X=0.25000000 Y=0.28500000 Z=0.75000000
MULT= 2 ISPLIT= 8
-3: X=0.75000000 Y=0.71500000 Z=0.75000000
In3 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -4: X=0.75000000 Y=0.21500000 Z=0.75000000
MULT= 2 ISPLIT= 8
-4: X=0.25000000 Y=0.78500000 Z=0.75000000
In4 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -5: X=0.00000000 Y=0.50000000 Z=0.78500000
MULT= 1 ISPLIT= 8
In5 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -6: X=0.00000000 Y=0.00000000 Z=0.71500000
MULT= 1 ISPLIT= 8
In6 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -7: X=0.00000000 Y=0.00000000 Z=0.21500000
MULT= 1 ISPLIT= 8
In7 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -8: X=0.00000000 Y=0.50000000 Z=0.28500000
MULT= 1 ISPLIT= 8
In8 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -9: X=0.03500000 Y=0.25000000 Z=0.00000000
MULT= 2 ISPLIT= 8
-9: X=0.96500000 Y=0.75000000 Z=0.00000000
In9 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -10: X=0.96500000 Y=0.25000000 Z=0.50000000
MULT= 2 ISPLIT= 8
-10: X=0.03500000 Y=0.75000000 Z=0.50000000
In10 NPT= 381 R0=0.00005000 RMT= 1.6000 Z: 49.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -11: X=0.40000000 Y=0.63000000 Z=0.91200000
MULT= 2 ISPLIT= 8
-11: X=0.60000000 Y=0.37000000 Z=0.91200000
O 1 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -12: X=0.60000000 Y=0.87000000 Z=0.58800000
MULT= 2 ISPLIT= 8
-12: X=0.40000000 Y=0.13000000 Z=0.58800000
O 2 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -13: X=0.40000000 Y=0.87000000 Z=0.08800000
MULT= 2 ISPLIT= 8
-13: X=0.60000000 Y=0.13000000 Z=0.08800000
O 3 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -14: X=0.16200000 Y=0.65000000 Z=0.13000000
MULT= 2 ISPLIT= 8
-14: X=0.83800000 Y=0.35000000 Z=0.13000000
O 4 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -15: X=0.60000000 Y=0.63000000 Z=0.41200000
MULT= 2 ISPLIT= 8
-15: X=0.40000000 Y=0.37000000 Z=0.41200000
O 5 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -16: X=0.83800000 Y=0.85000000 Z=0.37000000
MULT= 2 ISPLIT= 8
-16: X=0.16200000 Y=0.15000000 Z=0.37000000
O 6 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -17: X=0.16200000 Y=0.85000000 Z=0.87000000
MULT= 2 ISPLIT= 8
-17: X=0.83800000 Y=0.15000000 Z=0.87000000
O 7 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -18: X=0.83800000 Y=0.65000000 Z=0.63000000
MULT= 2 ISPLIT= 8
-18: X=0.16200000 Y=0.35000000 Z=0.63000000
O 8 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -19: X=0.38000000 Y=0.41200000 Z=0.15000000
MULT= 2 ISPLIT= 8
-19: X=0.62000000 Y=0.58800000 Z=0.15000000
O 9 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -20: X=0.62000000 Y=0.08800000 Z=0.35000000
MULT= 2 ISPLIT= 8
-20: X=0.38000000 Y=0.91200000 Z=0.35000000
O 10 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -21: X=0.38000000 Y=0.08800000 Z=0.85000000
MULT= 2 ISPLIT= 8
-21: X=0.62000000 Y=0.91200000 Z=0.85000000
O 11 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -22: X=0.62000000 Y=0.41200000 Z=0.65000000
MULT= 2 ISPLIT= 8
-22: X=0.38000000 Y=0.58800000 Z=0.65000000
O 12 NPT= 381 R0=0.00005000 RMT= 1.5000 Z: 8.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
2 NUMBER OF SYMMETRY OPERATIONS
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
2
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