P LATTICE,NONEQUIV.ATOMS 5 111 P-42m MODE OF CALC=RELA unit=bohr 11.707231 11.707231 23.468509 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=-2 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.24910000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.75090000 -2: X=0.00000000 Y=0.50000000 Z=0.75090000 -2: X=0.50000000 Y=0.00000000 Z=0.24910000 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 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=0.27090000 Y=0.27090000 Z=0.11310000 MULT= 4 ISPLIT= 8 -4: X=0.27090000 Y=0.72910000 Z=0.88690000 -4: X=0.72910000 Y=0.72910000 Z=0.11310000 -4: X=0.72910000 Y=0.27090000 Z=0.88690000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.21500000 Y=0.21500000 Z=0.61710000 MULT= 4 ISPLIT= 8 -5: X=0.21500000 Y=0.78500000 Z=0.38290000 -5: X=0.78500000 Y=0.78500000 Z=0.61710000 -5: X=0.78500000 Y=0.21500000 Z=0.38290000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000