/
GaN-W.struct
67 lines (67 loc) · 1.81 KB
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GaN-W.struct
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GaN 4 atoms
H LATTICE,NONEQUIV.ATOMS: 2186_P63mc
MODE OF CALC=RELA unit=bohr
5.963131 5.963131 9.722374 90.000000 90.000000120.000000
ATOM -1: X=0.33333333 Y=0.66666666 Z=0.50000000
MULT= 2 ISPLIT= 4
-1: X=0.66666667 Y=0.33333333 Z=0.00000000
Ga1 NPT= 781 R0=0.00005000 RMT= 1.9300 Z: 31.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
ATOM -2: X=0.33333333 Y=0.66666666 Z=0.87639300
MULT= 2 ISPLIT= 4
-2: X=0.66666667 Y=0.33333333 Z=0.37639300
N 1 NPT= 781 R0=0.00010000 RMT= 1.5000 Z: 7.0
LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000
0.0000000 1.0000000 0.0000000
0.0000000 0.0000000 1.0000000
12 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
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-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
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