P LATTICE,NONEQUIV.ATOMS 6 59 Pmmn MODE OF CALC=RELA unit=bohr 10.367038 25.704055 9.155723 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.75000000 Y=0.75000000 Z=0.00000000 Nb NPT= 781 R0=.000010000 RMT= 2.08 Z: 41.00000 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=0.58300000 Z=0.33300000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.41700000 Z=0.66700000 -2: X=0.75000000 Y=0.08300000 Z=0.66700000 -2: X=0.25000000 Y=0.91700000 Z=0.33300000 Nb NPT= 781 R0=.000010000 RMT= 2.08 Z: 41.00000 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=0.75000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.25000000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.11 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 -4: X=0.25000000 Y=0.13300000 Z=0.66700000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.86700000 Z=0.33300000 -4: X=0.75000000 Y=0.63300000 Z=0.33300000 -4: X=0.25000000 Y=0.36700000 Z=0.66700000 Pd NPT= 781 R0=.000010000 RMT= 2.11 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 -5: X=0.00000000 Y=0.25000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.75000000 Z=0.50000000 -5: X=0.50000000 Y=0.75000000 Z=0.50000000 -5: X=0.50000000 Y=0.25000000 Z=0.50000000 Pd NPT= 781 R0=.000010000 RMT= 2.11 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.08300000 Z=0.16700000 MULT= 8 ISPLIT= 8 -6: X=0.00000000 Y=0.91700000 Z=0.83300000 -6: X=0.50000000 Y=0.58300000 Z=0.83300000 -6: X=0.50000000 Y=0.41700000 Z=0.16700000 -6: X=0.50000000 Y=0.08300000 Z=0.16700000 -6: X=0.50000000 Y=0.91700000 Z=0.83300000 -6: X=0.00000000 Y=0.58300000 Z=0.83300000 -6: X=0.00000000 Y=0.41700000 Z=0.16700000 Pd NPT= 781 R0=.000010000 RMT= 2.11 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000