P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 10.416359 6.604782 45.935085 90.000000 90.000000 90.000000 ATOM -1: X=0.49715000 Y=0.25000000 Z=0.95209000 MULT= 4 ISPLIT= 8 -1: X=0.50285000 Y=0.75000000 Z=0.04791000 -1: X=0.99715000 Y=0.25000000 Z=0.54791000 -1: X=0.00285000 Y=0.75000000 Z=0.45209000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00468000 Y=0.25000000 Z=0.16929000 MULT= 4 ISPLIT= 8 -2: X=0.99532000 Y=0.75000000 Z=0.83071000 -2: X=0.50468000 Y=0.25000000 Z=0.33071000 -2: X=0.49532000 Y=0.75000000 Z=0.66929000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.49790000 Y=0.25000000 Z=0.57473000 MULT= 4 ISPLIT= 8 -3: X=0.50210000 Y=0.75000000 Z=0.42527000 -3: X=0.99790000 Y=0.25000000 Z=0.92527000 -3: X=0.00210000 Y=0.75000000 Z=0.07473000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00503000 Y=0.25000000 Z=0.28965000 MULT= 4 ISPLIT= 8 -4: X=0.99497000 Y=0.75000000 Z=0.71035000 -4: X=0.50503000 Y=0.25000000 Z=0.21035000 -4: X=0.49497000 Y=0.75000000 Z=0.78965000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.16160000 Y=0.25000000 Z=0.39065000 MULT= 4 ISPLIT= 8 -5: X=0.83840000 Y=0.75000000 Z=0.60935000 -5: X=0.66160000 Y=0.25000000 Z=0.10935000 -5: X=0.33840000 Y=0.75000000 Z=0.89065000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.17840000 Y=0.25000000 Z=0.64573000 MULT= 4 ISPLIT= 8 -6: X=0.82160000 Y=0.75000000 Z=0.35427000 -6: X=0.67840000 Y=0.25000000 Z=0.85427000 -6: X=0.32160000 Y=0.75000000 Z=0.14573000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.17900000 Y=0.25000000 Z=0.01984000 MULT= 4 ISPLIT= 8 -7: X=0.82100000 Y=0.75000000 Z=0.98016000 -7: X=0.67900000 Y=0.25000000 Z=0.48016000 -7: X=0.32100000 Y=0.75000000 Z=0.51984000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.16780000 Y=0.25000000 Z=0.77498000 MULT= 4 ISPLIT= 8 -8: X=0.83220000 Y=0.75000000 Z=0.22502000 -8: X=0.66780000 Y=0.25000000 Z=0.72502000 -8: X=0.33220000 Y=0.75000000 Z=0.27498000 Si NPT= 781 R0=.000100000 RMT= 1.85 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000