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FEF2 (AF RUTILE): U=0.30123
CXY LATTICE,NONEQUIV. ATOMS 4
MODE OF CALC=RELA
12.543000 12.543000 6.237350 90.000000 90.000000 90.000000
Atom -1: X=0.00000000 Y=0.00000000 Z=0.00000000
MULT= 1 ISPLIT= 8
Fe1 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 26.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -2: X=0.50000000 Y=0.00000000 Z=0.50000000
MULT= 1 ISPLIT= 8
Fe2 NPT= 381 R0=0.00005000 RMT= 2.0000 Z: 26.0
1.000000000.000000000.00000000
0.000000001.000000000.00000000
0.000000000.000000001.00000000
Atom -3: X=0.30123000 Y=0.00000000 Z=0.00000000
MULT= 2 ISPLIT= 8
Atom -3: X=0.69877000 Y=0.00000000 Z=0.00000000
F 1 NPT= 381 R0=0.00005000 RMT= 1.7500 Z: 9.0
0.000000000.000000001.00000000
0.000000001.000000000.00000000
1.000000000.000000000.00000000
Atom -4: X=0.00000000 Y=0.19877000 Z=0.50000000
MULT= 2 ISPLIT= 8
Atom -4: X=0.00000000 Y=0.80123000 Z=0.50000000
F 2 NPT= 381 R0=0.00005000 RMT= 1.7500 Z: 9.0
1.000000000.000000000.00000000
0.000000000.000000001.00000000
0.000000001.000000000.00000000
8 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
1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
3
-1 0 0 0.0000000
0 1 0 0.0000000
0 0-1 0.0000000
4
-1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
5
-1 0 0 0.0000000
0-1 0 0.0000000
0 0-1 0.0000000
6
-1 0 0 0.0000000
0 1 0 0.0000000
0 0 1 0.0000000
7
1 0 0 0.0000000
0-1 0 0.0000000
0 0 1 0.0000000
8
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