P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 18.500986 16.591418 9.664059 90.000000 90.000000 90.000000 ATOM -1: X=0.12650000 Y=0.25000000 Z=0.40440000 MULT= 4 ISPLIT= 8 -1: X=0.87350000 Y=0.75000000 Z=0.59560000 -1: X=0.62650000 Y=0.25000000 Z=0.09560000 -1: X=0.37350000 Y=0.75000000 Z=0.90440000 Te NPT= 781 R0=.000010000 RMT= 1.73 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01710000 Y=0.25000000 Z=0.67500000 MULT= 4 ISPLIT= 8 -2: X=0.98290000 Y=0.75000000 Z=0.32500000 -2: X=0.51710000 Y=0.25000000 Z=0.82500000 -2: X=0.48290000 Y=0.75000000 Z=0.17500000 F NPT= 781 R0=.000100000 RMT= 1.56 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.23830000 Y=0.25000000 Z=0.12430000 MULT= 4 ISPLIT= 8 -3: X=0.76170000 Y=0.75000000 Z=0.87570000 -3: X=0.73830000 Y=0.25000000 Z=0.37570000 -3: X=0.26170000 Y=0.75000000 Z=0.62430000 F NPT= 781 R0=.000100000 RMT= 1.56 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.02640000 Y=0.10600000 Z=0.25140000 MULT= 8 ISPLIT= 8 -4: X=0.97360000 Y=0.89400000 Z=0.74860000 -4: X=0.52640000 Y=0.10600000 Z=0.24860000 -4: X=0.47360000 Y=0.89400000 Z=0.75140000 -4: X=0.47360000 Y=0.60600000 Z=0.75140000 -4: X=0.52640000 Y=0.39400000 Z=0.24860000 -4: X=0.97360000 Y=0.60600000 Z=0.74860000 -4: X=0.02640000 Y=0.39400000 Z=0.25140000 F NPT= 781 R0=.000100000 RMT= 1.56 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23060000 Y=0.10550000 Z=0.55370000 MULT= 8 ISPLIT= 8 -5: X=0.76940000 Y=0.89450000 Z=0.44630000 -5: X=0.73060000 Y=0.10550000 Z=0.94630000 -5: X=0.26940000 Y=0.89450000 Z=0.05370000 -5: X=0.26940000 Y=0.60550000 Z=0.05370000 -5: X=0.73060000 Y=0.39450000 Z=0.94630000 -5: X=0.76940000 Y=0.60550000 Z=0.44630000 -5: X=0.23060000 Y=0.39450000 Z=0.55370000 F NPT= 781 R0=.000100000 RMT= 1.56 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000