P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 14.201292 14.201292 13.041000 90.000000 90.000000 90.000000 ATOM -1: X=0.37500000 Y=0.37500000 Z=0.21000000 MULT= 8 ISPLIT= 8 -1: X=0.62500000 Y=0.62500000 Z=0.79000000 -1: X=0.12500000 Y=0.87500000 Z=0.71000000 -1: X=0.87500000 Y=0.12500000 Z=0.29000000 -1: X=0.62500000 Y=0.62500000 Z=0.21000000 -1: X=0.37500000 Y=0.37500000 Z=0.79000000 -1: X=0.87500000 Y=0.12500000 Z=0.71000000 -1: X=0.12500000 Y=0.87500000 Z=0.29000000 Al NPT= 781 R0=.000100000 RMT= 2.35 Z: 13.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=-2 -2: X=0.00000000 Y=0.50000000 Z=0.75000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.16000000 Y=0.16000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.84000000 Y=0.84000000 Z=0.00000000 -3: X=0.34000000 Y=0.66000000 Z=0.50000000 -3: X=0.66000000 Y=0.34000000 Z=0.50000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.30000000 Y=0.70000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.70000000 Y=0.30000000 Z=0.00000000 -4: X=0.80000000 Y=0.80000000 Z=0.50000000 -4: X=0.20000000 Y=0.20000000 Z=0.50000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000