P LATTICE,NONEQUIV.ATOMS 4 136 P42/mnm MODE OF CALC=RELA unit=bohr 14.452625 14.452625 13.861141 90.000000 90.000000 90.000000 ATOM -1: X=0.32500000 Y=0.67500000 Z=0.00000000 MULT= 4 ISPLIT=15 -1: X=0.67500000 Y=0.32500000 Z=0.00000000 -1: X=0.82500000 Y=0.82500000 Z=0.50000000 -1: X=0.17500000 Y=0.17500000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16200000 Y=0.16200000 Z=0.00000000 MULT= 4 ISPLIT=15 -2: X=0.83800000 Y=0.83800000 Z=0.00000000 -2: X=0.33800000 Y=0.66200000 Z=0.50000000 -2: X=0.66200000 Y=0.33800000 Z=0.50000000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37500000 Y=0.37500000 Z=0.23300000 MULT= 8 ISPLIT=15 -3: X=0.62500000 Y=0.62500000 Z=0.76700000 -3: X=0.12500000 Y=0.87500000 Z=0.73300000 -3: X=0.87500000 Y=0.12500000 Z=0.26700000 -3: X=0.62500000 Y=0.62500000 Z=0.23300000 -3: X=0.37500000 Y=0.37500000 Z=0.76700000 -3: X=0.87500000 Y=0.12500000 Z=0.73300000 -3: X=0.12500000 Y=0.87500000 Z=0.26700000 Pt NPT= 781 R0=.000005000 RMT= 2.00000 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=0.00000000 Y=0.50000000 Z=0.25000000 MULT= 4 ISPLIT=15 -4: X=0.00000000 Y=0.50000000 Z=0.75000000 -4: X=0.50000000 Y=0.00000000 Z=0.75000000 -4: X=0.50000000 Y=0.00000000 Z=0.25000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000