F LATTICE,NONEQUIV.ATOMS 5 225 Fm-3m MODE OF CALC=RELA unit=bohr 28.119125 28.119125 28.119125 90.000000 90.000000 90.000000 ATOM -1: X=0.29200000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -1: X=0.70800000 Y=0.00000000 Z=0.00000000 -1: X=0.00000000 Y=0.29200000 Z=0.00000000 -1: X=0.00000000 Y=0.70800000 Z=0.00000000 -1: X=0.00000000 Y=0.00000000 Z=0.29200000 -1: X=0.00000000 Y=0.00000000 Z=0.70800000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM 2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.11000000 Y=0.11000000 Z=0.11000000 MULT= 8 ISPLIT= 4 -3: X=0.89000000 Y=0.89000000 Z=0.89000000 -3: X=0.89000000 Y=0.11000000 Z=0.11000000 -3: X=0.11000000 Y=0.89000000 Z=0.89000000 -3: X=0.89000000 Y=0.89000000 Z=0.11000000 -3: X=0.11000000 Y=0.11000000 Z=0.89000000 -3: X=0.11000000 Y=0.89000000 Z=0.11000000 -3: X=0.89000000 Y=0.11000000 Z=0.89000000 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -4: X=0.35000000 Y=0.35000000 Z=0.35000000 MULT= 8 ISPLIT= 4 -4: X=0.65000000 Y=0.65000000 Z=0.65000000 -4: X=0.65000000 Y=0.35000000 Z=0.35000000 -4: X=0.35000000 Y=0.65000000 Z=0.65000000 -4: X=0.65000000 Y=0.65000000 Z=0.35000000 -4: X=0.35000000 Y=0.35000000 Z=0.65000000 -4: X=0.35000000 Y=0.65000000 Z=0.35000000 -4: X=0.65000000 Y=0.35000000 Z=0.65000000 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.00000000 Y=0.25000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -5: X=0.75000000 Y=0.00000000 Z=0.25000000 -5: X=0.25000000 Y=0.00000000 Z=0.25000000 -5: X=0.00000000 Y=0.75000000 Z=0.25000000 -5: X=0.25000000 Y=0.75000000 Z=0.00000000 -5: X=0.25000000 Y=0.25000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.50000 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.7071068