P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 13.946179 27.457721 14.456405 90.000000 90.000000 90.000000 ATOM -1: X=0.18200000 Y=0.62200000 Z=0.32300000 MULT= 8 ISPLIT= 8 -1: X=0.81800000 Y=0.37800000 Z=0.67700000 -1: X=0.68200000 Y=0.62200000 Z=0.17700000 -1: X=0.31800000 Y=0.37800000 Z=0.82300000 -1: X=0.31800000 Y=0.12200000 Z=0.82300000 -1: X=0.68200000 Y=0.87800000 Z=0.17700000 -1: X=0.81800000 Y=0.12200000 Z=0.67700000 -1: X=0.18200000 Y=0.87800000 Z=0.32300000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.02000000 Y=0.09400000 Z=0.18000000 MULT= 8 ISPLIT= 8 -2: X=0.98000000 Y=0.90600000 Z=0.82000000 -2: X=0.52000000 Y=0.09400000 Z=0.32000000 -2: X=0.48000000 Y=0.90600000 Z=0.68000000 -2: X=0.48000000 Y=0.59400000 Z=0.68000000 -2: X=0.52000000 Y=0.40600000 Z=0.32000000 -2: X=0.98000000 Y=0.59400000 Z=0.82000000 -2: X=0.02000000 Y=0.40600000 Z=0.18000000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15200000 Y=0.25000000 Z=0.48100000 MULT= 4 ISPLIT= 8 -3: X=0.84800000 Y=0.75000000 Z=0.51900000 -3: X=0.65200000 Y=0.25000000 Z=0.01900000 -3: X=0.34800000 Y=0.75000000 Z=0.98100000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.14600000 Y=0.03800000 Z=0.52800000 MULT= 8 ISPLIT= 8 -4: X=0.85400000 Y=0.96200000 Z=0.47200000 -4: X=0.64600000 Y=0.03800000 Z=0.97200000 -4: X=0.35400000 Y=0.96200000 Z=0.02800000 -4: X=0.35400000 Y=0.53800000 Z=0.02800000 -4: X=0.64600000 Y=0.46200000 Z=0.97200000 -4: X=0.85400000 Y=0.53800000 Z=0.47200000 -4: X=0.14600000 Y=0.46200000 Z=0.52800000 Si NPT= 781 R0=.000100000 RMT= 2.31 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.52200000 Y=0.25000000 Z=0.61800000 MULT= 4 ISPLIT= 8 -5: X=0.47800000 Y=0.75000000 Z=0.38200000 -5: X=0.02200000 Y=0.25000000 Z=0.88200000 -5: X=0.97800000 Y=0.75000000 Z=0.11800000 Si NPT= 781 R0=.000100000 RMT= 2.31 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=0.26000000 Y=0.25000000 Z=0.11200000 MULT= 4 ISPLIT= 8 -6: X=0.74000000 Y=0.75000000 Z=0.88800000 -6: X=0.76000000 Y=0.25000000 Z=0.38800000 -6: X=0.24000000 Y=0.75000000 Z=0.61200000 Si NPT= 781 R0=.000100000 RMT= 2.31 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000