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fecl2 AF
R LATTICE,NONEQUIV. ATOMS 4
MODE OF CALC=RELA
6.808690 6.808690 66.276500 90.000000 90.000000 90.000000
Atom -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 781 R0=0.00050000 RMT= 2.2000 Z: 26.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -2: X=0.50000000 Y=0.50000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe2 NPT= 781 R0=0.00050000 RMT= 2.2000 Z: 26.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -3: X=0.12500000 Y=0.12500000 Z=0.12500000
MULT= 2 ISPLIT= 8
Atom -3: X=0.87500000 Y=0.87500000 Z=0.87500000
Cl1 NPT= 781 R0=0.00050000 RMT= 2.2000 Z: 17.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -4: X=0.37500000 Y=0.37500000 Z=0.37500000
MULT= 2 ISPLIT= 8
Atom -4: X=0.62500000 Y=0.62500000 Z=0.62500000
Cl2 NPT= 781 R0=0.00050000 RMT= 2.2000 Z: 17.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
12 SYMMETRY OPERATIONS:
1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
1
1 0 0 0.0000000
0 0 1 0.0000000
0 1 0 0.0000000
2
0 1 0 0.0000000
1 0 0 0.0000000
0 0 1 0.0000000
3
0 0 1 0.0000000
1 0 0 0.0000000
0 1 0 0.0000000
4
0 1 0 0.0000000
0 0 1 0.0000000
1 0 0 0.0000000
5
0 0 1 0.0000000
0 1 0 0.0000000
1 0 0 0.0000000
6
0 0-1 0.0000000
0-1 0 0.0000000
-1 0 0 0.0000000
7
0-1 0 0.0000000
0 0-1 0.0000000
-1 0 0 0.0000000
8
0 0-1 0.0000000
-1 0 0 0.0000000
0-1 0 0.0000000
9
0-1 0 0.0000000
-1 0 0 0.0000000
0 0-1 0.0000000
10
-1 0 0 0.0000000
0 0-1 0.0000000
0-1 0 0.0000000
11
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
12
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