P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 12.869035 7.960471 13.925392 90.000000 90.000000 90.000000 ATOM -1: X=0.02800000 Y=0.25000000 Z=0.69500000 MULT= 4 ISPLIT=15 -1: X=0.97200000 Y=0.75000000 Z=0.30500000 -1: X=0.52800000 Y=0.25000000 Z=0.80500000 -1: X=0.47200000 Y=0.75000000 Z=0.19500000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.20500000 Y=0.25000000 Z=0.12100000 MULT= 4 ISPLIT=15 -2: X=0.79500000 Y=0.75000000 Z=0.87900000 -2: X=0.70500000 Y=0.25000000 Z=0.37900000 -2: X=0.29500000 Y=0.75000000 Z=0.62100000 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 -3: X=0.31100000 Y=0.25000000 Z=0.42500000 MULT= 4 ISPLIT=15 -3: X=0.68900000 Y=0.75000000 Z=0.57500000 -3: X=0.81100000 Y=0.25000000 Z=0.07500000 -3: X=0.18900000 Y=0.75000000 Z=0.92500000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000