P LATTICE,NONEQUIV.ATOMS 5 131 P42/mmc MODE OF CALC=RELA unit=bohr 9.845473 9.845473 16.931946 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Sr NPT= 781 R0=.000010000 RMT= 2.39 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=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.75000000 Pb NPT= 781 R0=.000005000 RMT= 2.26 Z: 82.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.92 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.92 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.30400000 Y=0.30400000 Z=0.25000000 MULT= 8 ISPLIT= 8 -5: X=0.69600000 Y=0.69600000 Z=0.75000000 -5: X=0.69600000 Y=0.30400000 Z=0.75000000 -5: X=0.30400000 Y=0.69600000 Z=0.25000000 -5: X=0.69600000 Y=0.30400000 Z=0.25000000 -5: X=0.30400000 Y=0.69600000 Z=0.75000000 -5: X=0.69600000 Y=0.69600000 Z=0.25000000 -5: X=0.30400000 Y=0.30400000 Z=0.75000000 F NPT= 781 R0=.000100000 RMT= 1.92 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000