P LATTICE,NONEQUIV.ATOMS 7 59 Pmmn MODE OF CALC=RELA unit=bohr 8.140940 26.289870 14.042555 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00144000 Z=0.79030000 MULT= 4 ISPLIT= 8 -1: X=0.75000000 Y=0.99856000 Z=0.20970000 -1: X=0.75000000 Y=0.50144000 Z=0.20970000 -1: X=0.25000000 Y=0.49856000 Z=0.79030000 Y NPT= 781 R0=.000010000 RMT= 2.50000 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.75000000 Z=0.70840000 MULT= 2 ISPLIT= 8 -2: X=0.75000000 Y=0.25000000 Z=0.29160000 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=0.25000000 Y=0.25000000 Z=0.70060000 MULT= 2 ISPLIT= 8 -3: X=0.75000000 Y=0.75000000 Z=0.29940000 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 -4: X=0.25000000 Y=0.14209000 Z=0.07730000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.85791000 Z=0.92270000 -4: X=0.75000000 Y=0.64209000 Z=0.92270000 -4: X=0.25000000 Y=0.35791000 Z=0.07730000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.25000000 Y=0.59491000 Z=0.41862000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.40509000 Z=0.58138000 -5: X=0.75000000 Y=0.09491000 Z=0.58138000 -5: X=0.25000000 Y=0.90509000 Z=0.41862000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.10360000 Z=0.40880000 MULT= 4 ISPLIT= 8 -6: X=0.75000000 Y=0.89640000 Z=0.59120000 -6: X=0.75000000 Y=0.60360000 Z=0.59120000 -6: X=0.25000000 Y=0.39640000 Z=0.40880000 Si NPT= 781 R0=.000100000 RMT= 1.99 Z: 14.00000 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=0.65670000 Z=0.09020000 MULT= 4 ISPLIT= 8 -7: X=0.75000000 Y=0.34330000 Z=0.90980000 -7: X=0.75000000 Y=0.15670000 Z=0.90980000 -7: X=0.25000000 Y=0.84330000 Z=0.09020000 Si NPT= 781 R0=.000100000 RMT= 1.99 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000