P LATTICE,NONEQUIV.ATOMS 10 55 Pbam MODE OF CALC=RELA unit=bohr 13.114699 54.405215 5.215644 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00800000 Y=0.14600000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.99200000 Y=0.85400000 Z=0.50000000 -2: X=0.49200000 Y=0.64600000 Z=0.50000000 -2: X=0.50800000 Y=0.35400000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46200000 Y=0.22000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.53800000 Y=0.78000000 Z=0.50000000 -3: X=0.03800000 Y=0.72000000 Z=0.50000000 -3: X=0.96200000 Y=0.28000000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.45900000 Y=0.06900000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.54100000 Y=0.93100000 Z=0.50000000 -4: X=0.04100000 Y=0.56900000 Z=0.50000000 -4: X=0.95900000 Y=0.43100000 Z=0.50000000 Pt NPT= 781 R0=.000005000 RMT= 2.42 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25600000 Y=0.40200000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.74400000 Y=0.59800000 Z=0.00000000 -5: X=0.24400000 Y=0.90200000 Z=0.00000000 -5: X=0.75600000 Y=0.09800000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.30 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.26400000 Y=0.30100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.73600000 Y=0.69900000 Z=0.00000000 -6: X=0.23600000 Y=0.80100000 Z=0.00000000 -6: X=0.76400000 Y=0.19900000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.30 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.37500000 Y=0.13900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.62500000 Y=0.86100000 Z=0.00000000 -7: X=0.12500000 Y=0.63900000 Z=0.00000000 -7: X=0.87500000 Y=0.36100000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.30 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.18700000 Y=0.49100000 Z=0.00000000 MULT= 4 ISPLIT= 8 -8: X=0.81300000 Y=0.50900000 Z=0.00000000 -8: X=0.31300000 Y=0.99100000 Z=0.00000000 -8: X=0.68700000 Y=0.00900000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.30 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.13400000 Y=0.21800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -9: X=0.86600000 Y=0.78200000 Z=0.00000000 -9: X=0.36600000 Y=0.71800000 Z=0.00000000 -9: X=0.63400000 Y=0.28200000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.30 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.12300000 Y=0.07000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.87700000 Y=0.93000000 Z=0.00000000 -10: X=0.37700000 Y=0.57000000 Z=0.00000000 -10: X=0.62300000 Y=0.43000000 Z=0.00000000 Zn NPT= 781 R0=.000050000 RMT= 2.30 Z: 30.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000