P LATTICE,NONEQUIV.ATOMS 9 59 Pmmn MODE OF CALC=RELA unit=bohr 7.345365 36.449038 12.642268 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.75000000 Z=0.65510000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.25000000 Z=0.34490000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.25000000 Y=0.56770000 Z=0.53860000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.43230000 Z=0.46140000 -2: X=0.75000000 Y=0.06770000 Z=0.46140000 -2: X=0.25000000 Y=0.93230000 Z=0.53860000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.62500000 Z=0.03980000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.37500000 Z=0.96020000 -3: X=0.75000000 Y=0.12500000 Z=0.96020000 -3: X=0.25000000 Y=0.87500000 Z=0.03980000 Zr NPT= 781 R0=.000010000 RMT= 2.48 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.00880000 MULT= 2 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.99120000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.17270000 Z=0.62260000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.82730000 Z=0.37740000 -5: X=0.75000000 Y=0.67270000 Z=0.37740000 -5: X=0.25000000 Y=0.32730000 Z=0.62260000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.25000000 Y=0.02590000 Z=0.13650000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.97410000 Z=0.86350000 -6: X=0.75000000 Y=0.52590000 Z=0.86350000 -6: X=0.25000000 Y=0.47410000 Z=0.13650000 Pd NPT= 781 R0=.000010000 RMT= 2.41 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.25000000 Y=0.75000000 Z=0.24930000 MULT= 2 ISPLIT= 8 -7: X=0.75000000 Y=0.25000000 Z=0.75070000 As NPT= 781 R0=.000050000 RMT= 2.29 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.25000000 Y=0.15040000 Z=0.25350000 MULT= 4 ISPLIT= 8 -8: X=0.75000000 Y=0.84960000 Z=0.74650000 -8: X=0.75000000 Y=0.65040000 Z=0.74650000 -8: X=0.25000000 Y=0.34960000 Z=0.25350000 As NPT= 781 R0=.000050000 RMT= 2.29 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -9: X=0.25000000 Y=0.04970000 Z=0.74090000 MULT= 4 ISPLIT= 8 -9: X=0.75000000 Y=0.95030000 Z=0.25910000 -9: X=0.75000000 Y=0.54970000 Z=0.25910000 -9: X=0.25000000 Y=0.45030000 Z=0.74090000 As NPT= 781 R0=.000050000 RMT= 2.29 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000