F LATTICE,NONEQUIV.ATOMS 4 43 Fdd2 MODE OF CALC=RELA unit=bohr 19.331898 49.397441 15.873700 90.000000 90.000000 90.000000 ATOM -1: X=0.10030000 Y=0.17260000 Z=0.23600000 MULT= 4 ISPLIT= 8 -1: X=0.89970000 Y=0.82740000 Z=0.23600000 -1: X=0.14970000 Y=0.42260000 Z=0.48600000 -1: X=0.35030000 Y=0.07740000 Z=0.48600000 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 -2: X=0.40050000 Y=0.07140000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.59950000 Y=0.92860000 Z=0.00000000 -2: X=0.84950000 Y=0.32140000 Z=0.25000000 -2: X=0.65050000 Y=0.17860000 Z=0.25000000 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 -3: X=0.12220000 Y=0.28750000 Z=0.03570000 MULT= 4 ISPLIT= 8 -3: X=0.87780000 Y=0.71250000 Z=0.03570000 -3: X=0.12780000 Y=0.53750000 Z=0.28570000 -3: X=0.37220000 Y=0.96250000 Z=0.28570000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.12290000 Y=0.03410000 Z=0.19430000 MULT= 4 ISPLIT= 8 -4: X=0.87710000 Y=0.96590000 Z=0.19430000 -4: X=0.12710000 Y=0.28410000 Z=0.44430000 -4: X=0.37290000 Y=0.21590000 Z=0.44430000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000