CXY LATTICE,NONEQUIV.ATOMS 5 64 Cmca MODE OF CALC=RELA unit=bohr 21.652293 12.524160 24.139173 90.000000 90.000000 90.000000 ATOM -1: X=0.16220000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.83780000 Y=0.00000000 Z=0.00000000 -1: X=0.16220000 Y=0.50000000 Z=0.50000000 -1: X=0.83780000 Y=0.50000000 Z=0.50000000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.39740000 Z=0.25000000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.60260000 Z=0.75000000 -2: X=0.25000000 Y=0.89740000 Z=0.25000000 -2: X=0.75000000 Y=0.10260000 Z=0.75000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.47530000 Z=0.17920000 MULT= 4 ISPLIT= 8 -3: X=0.00000000 Y=0.52470000 Z=0.82080000 -3: X=0.00000000 Y=0.97530000 Z=0.32080000 -3: X=0.00000000 Y=0.02470000 Z=0.67920000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.32500000 Y=0.17290000 Z=0.10360000 MULT= 8 ISPLIT= 8 -4: X=0.67500000 Y=0.82710000 Z=0.89640000 -4: X=0.32500000 Y=0.67290000 Z=0.39640000 -4: X=0.67500000 Y=0.32710000 Z=0.60360000 -4: X=0.67500000 Y=0.17290000 Z=0.10360000 -4: X=0.32500000 Y=0.82710000 Z=0.89640000 -4: X=0.67500000 Y=0.67290000 Z=0.39640000 -4: X=0.32500000 Y=0.32710000 Z=0.60360000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.10870000 Z=0.12370000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.89130000 Z=0.87630000 -5: X=0.00000000 Y=0.60870000 Z=0.37630000 -5: X=0.00000000 Y=0.39130000 Z=0.62370000 S NPT= 781 R0=.000100000 RMT= 2.14 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000