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MoS2
H LATTICE,NONEQUIV. ATOMS 2
MODE OF CALC=RELA
5.970000 5.970000 23.230000 0.000000 90.000000120.000000
ATOM= -1: X= .33333330 Y= .66666660 Z= .25000000
MULT= 2 ISPLIT= 4
-1: X= .66666660 Y= .33333330 Z= .75000000
Mo NPT= 381 R0=0.00010000 RMT= 2.2000 Z: 42.0
LOCAL ROT MATRIX: 1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
ATOM= -2: X= .33333330 Y= .66666660 Z= .62100000
MULT= 4 ISPLIT= 1
-2: X= .33333330 Y= .66666660 Z= .87900000
-2: X= .66666660 Y= .33333330 Z= .37900000
-2: X= .66666660 Y= .33333330 Z= .12100000
S NPT= 381 R0=0.00010000 RMT= 2.2000 Z: 16.0
LOCAL ROT MATRIX: 1.0000000 .0000000 .0000000
.0000000 1.0000000 .0000000
.0000000 .0000000 1.0000000
24 NUMBER OF SYMMETRY OPERATIONS
1 0 0 .0000000
0 1 0 .0000000
0 0 1 .0000000
1
-1 0 0 .0000000
0-1 0 .0000000
0 0 1 .5000000
2
1 0 0 .0000000
0 1 0 .0000000
0 0-1 .5000000
3
-1 0 0 .0000000
0-1 0 .0000000
0 0-1 .0000000
4
0-1 0 .0000000
1-1 0 .0000000
0 0 1 .0000000
5
0 1 0 .0000000
-1 1 0 .0000000
0 0 1 .5000000
6
0-1 0 .0000000
1-1 0 .0000000
0 0-1 .5000000
7
0 1 0 .0000000
-1 1 0 .0000000
0 0-1 .0000000
8
-1 1 0 .0000000
-1 0 0 .0000000
0 0 1 .0000000
9
1-1 0 .0000000
1 0 0 .0000000
0 0 1 .5000000
10
-1 1 0 .0000000
-1 0 0 .0000000
0 0-1 .5000000
11
1-1 0 .0000000
1 0 0 .0000000
0 0-1 .0000000
12
0 1 0 .0000000
1 0 0 .0000000
0 0 1 .5000000
13
0-1 0 .0000000
-1 0 0 .0000000
0 0 1 .0000000
14
0 1 0 .0000000
1 0 0 .0000000
0 0-1 .0000000
15
0-1 0 .0000000
-1 0 0 .0000000
0 0-1 .5000000
16
-1 0 0 .0000000
-1 1 0 .0000000
0 0 1 .5000000
17
1 0 0 .0000000
1-1 0 .0000000
0 0 1 .0000000
18
-1 0 0 .0000000
-1 1 0 .0000000
0 0-1 .0000000
19
1 0 0 .0000000
1-1 0 .0000000
0 0-1 .5000000
20
1-1 0 .0000000
0-1 0 .0000000
0 0 1 .5000000
21
-1 1 0 .0000000
0 1 0 .0000000
0 0 1 .0000000
22
1-1 0 .0000000
0-1 0 .0000000
0 0-1 .0000000
23
-1 1 0 .0000000
0 1 0 .0000000
0 0-1 .5000000
24
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