P LATTICE,NONEQUIV.ATOMS 5 123 P4/mmm MODE OF CALC=RELA unit=bohr 7.534716 7.534716 21.000338 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.48 Z: 78.00000 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=0.13760000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.86240000 -2: X=0.50000000 Y=0.00000000 Z=0.13760000 -2: X=0.50000000 Y=0.00000000 Z=0.86240000 Pt NPT= 781 R0=.000005000 RMT= 2.48 Z: 78.00000 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=0.31830000 MULT= 2 ISPLIT=-2 -3: X=0.00000000 Y=0.00000000 Z=0.68170000 Pt NPT= 781 R0=.000005000 RMT= 2.48 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.50000000 Y=0.50000000 Z=0.32260000 MULT= 2 ISPLIT=-2 -4: X=0.50000000 Y=0.50000000 Z=0.67740000 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 -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000