P LATTICE,NONEQUIV.ATOMS 10 55 Pbam MODE OF CALC=RELA unit=bohr 15.098912 28.742734 8.371487 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.35000000 Y=0.35500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.65000000 Y=0.64500000 Z=0.00000000 -3: X=0.15000000 Y=0.85500000 Z=0.00000000 -3: X=0.85000000 Y=0.14500000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.10200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.89800000 Z=0.00000000 -4: X=0.25000000 Y=0.60200000 Z=0.00000000 -4: X=0.75000000 Y=0.39800000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08000000 Y=0.25700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.92000000 Y=0.74300000 Z=0.00000000 -5: X=0.42000000 Y=0.75700000 Z=0.00000000 -5: X=0.58000000 Y=0.24300000 Z=0.00000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.17000000 Y=0.01500000 Z=0.50000000 MULT= 4 ISPLIT= 8 -6: X=0.83000000 Y=0.98500000 Z=0.50000000 -6: X=0.33000000 Y=0.51500000 Z=0.50000000 -6: X=0.67000000 Y=0.48500000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.40000000 Y=0.20000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -7: X=0.60000000 Y=0.80000000 Z=0.50000000 -7: X=0.10000000 Y=0.70000000 Z=0.50000000 -7: X=0.90000000 Y=0.30000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.21000000 Y=0.34000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -8: X=0.79000000 Y=0.66000000 Z=0.50000000 -8: X=0.29000000 Y=0.84000000 Z=0.50000000 -8: X=0.71000000 Y=0.16000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.11 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.07400000 Y=0.43200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.92600000 Y=0.56800000 Z=0.00000000 -9: X=0.42600000 Y=0.93200000 Z=0.00000000 -9: X=0.57400000 Y=0.06800000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.22 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 -10: X=0.08500000 Y=0.16000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -10: X=0.91500000 Y=0.84000000 Z=0.50000000 -10: X=0.41500000 Y=0.66000000 Z=0.50000000 -10: X=0.58500000 Y=0.34000000 Z=0.50000000 Si NPT= 781 R0=.000100000 RMT= 2.22 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000