P LATTICE,NONEQUIV.ATOMS 5 130 P4/ncc MODE OF CALC=RELA unit=bohr 13.136053 13.136053 20.335532 90.000000 90.000000 90.000000 ATOM -1: X=0.43755000 Y=0.56245000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.56245000 Y=0.43755000 Z=0.75000000 -1: X=0.93755000 Y=0.43755000 Z=0.25000000 -1: X=0.06245000 Y=0.56245000 Z=0.75000000 -1: X=0.06245000 Y=0.93755000 Z=0.25000000 -1: X=0.93755000 Y=0.06245000 Z=0.75000000 -1: X=0.56245000 Y=0.06245000 Z=0.25000000 -1: X=0.43755000 Y=0.93755000 Z=0.75000000 Sr NPT= 781 R0=.000010000 RMT= 2.34 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.00855000 MULT= 4 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.99145000 -2: X=0.25000000 Y=0.25000000 Z=0.50855000 -2: X=0.75000000 Y=0.75000000 Z=0.49145000 Sr NPT= 781 R0=.000010000 RMT= 2.34 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=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 4 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 -3: X=0.75000000 Y=0.25000000 Z=0.50000000 -3: X=0.25000000 Y=0.75000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 1.42 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14540000 Y=0.59470000 Z=0.09112000 MULT=16 ISPLIT= 8 -4: X=0.85460000 Y=0.40530000 Z=0.90888000 -4: X=0.90530000 Y=0.14540000 Z=0.09112000 -4: X=0.09470000 Y=0.85460000 Z=0.90888000 -4: X=0.35460000 Y=0.59470000 Z=0.59112000 -4: X=0.64540000 Y=0.40530000 Z=0.40888000 -4: X=0.35460000 Y=0.90530000 Z=0.09112000 -4: X=0.64540000 Y=0.09470000 Z=0.90888000 -4: X=0.90530000 Y=0.35460000 Z=0.59112000 -4: X=0.09470000 Y=0.64540000 Z=0.40888000 -4: X=0.59470000 Y=0.35460000 Z=0.09112000 -4: X=0.40530000 Y=0.64540000 Z=0.90888000 -4: X=0.14540000 Y=0.90530000 Z=0.59112000 -4: X=0.85460000 Y=0.09470000 Z=0.40888000 -4: X=0.59470000 Y=0.14540000 Z=0.59112000 -4: X=0.40530000 Y=0.85460000 Z=0.40888000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.25000000 Z=0.27520000 MULT= 4 ISPLIT=-2 -5: X=0.75000000 Y=0.75000000 Z=0.72480000 -5: X=0.25000000 Y=0.25000000 Z=0.77520000 -5: X=0.75000000 Y=0.75000000 Z=0.22480000 O NPT= 781 R0=.000100000 RMT= 1.65 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000