F LATTICE,NONEQUIV.ATOMS 6 225 Fm-3m MODE OF CALC=RELA unit=bohr 32.319986 32.319986 32.319986 90.000000 90.000000 90.000000 ATOM -1: X=0.19368000 Y=0.19368000 Z=0.19368000 MULT= 8 ISPLIT= 4 -1: X=0.80632000 Y=0.80632000 Z=0.80632000 -1: X=0.80632000 Y=0.19368000 Z=0.19368000 -1: X=0.19368000 Y=0.80632000 Z=0.80632000 -1: X=0.80632000 Y=0.80632000 Z=0.19368000 -1: X=0.19368000 Y=0.19368000 Z=0.80632000 -1: X=0.19368000 Y=0.80632000 Z=0.19368000 -1: X=0.80632000 Y=0.19368000 Z=0.80632000 Ga NPT= 781 R0=.000050000 RMT= 2.50000 Z: 31.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -2: X=0.28458000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.71542000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.28458000 Z=0.00000000 -2: X=0.00000000 Y=0.71542000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.28458000 -2: X=0.00000000 Y=0.00000000 Z=0.71542000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM 4: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 2 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.36963000 Y=0.36963000 Z=0.36963000 MULT= 8 ISPLIT= 4 -5: X=0.63037000 Y=0.63037000 Z=0.63037000 -5: X=0.63037000 Y=0.36963000 Z=0.36963000 -5: X=0.36963000 Y=0.63037000 Z=0.63037000 -5: X=0.63037000 Y=0.63037000 Z=0.36963000 -5: X=0.36963000 Y=0.36963000 Z=0.63037000 -5: X=0.36963000 Y=0.63037000 Z=0.36963000 -5: X=0.63037000 Y=0.36963000 Z=0.63037000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.00000000 Y=0.16454000 Z=0.16454000 MULT=12 ISPLIT= 8 -6: X=0.00000000 Y=0.83546000 Z=0.83546000 -6: X=0.83546000 Y=0.00000000 Z=0.16454000 -6: X=0.16454000 Y=0.00000000 Z=0.83546000 -6: X=0.16454000 Y=0.00000000 Z=0.16454000 -6: X=0.83546000 Y=0.00000000 Z=0.83546000 -6: X=0.00000000 Y=0.83546000 Z=0.16454000 -6: X=0.00000000 Y=0.16454000 Z=0.83546000 -6: X=0.16454000 Y=0.83546000 Z=0.00000000 -6: X=0.83546000 Y=0.16454000 Z=0.00000000 -6: X=0.16454000 Y=0.16454000 Z=0.00000000 -6: X=0.83546000 Y=0.83546000 Z=0.00000000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068