P LATTICE,NONEQUIV.ATOMS 13 62 Pnma MODE OF CALC=RELA unit=bohr 50.274085 7.801734 25.517161 90.000000 90.000000 90.000000 ATOM -1: X=0.03383000 Y=0.25000000 Z=0.58439000 MULT= 4 ISPLIT= 8 -1: X=0.96617000 Y=0.75000000 Z=0.41561000 -1: X=0.53383000 Y=0.25000000 Z=0.91561000 -1: X=0.46617000 Y=0.75000000 Z=0.08439000 In NPT= 781 R0=.000010000 RMT= 2.46 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.44764000 Y=0.25000000 Z=0.54308000 MULT= 4 ISPLIT= 8 -2: X=0.55236000 Y=0.75000000 Z=0.45692000 -2: X=0.94764000 Y=0.25000000 Z=0.95692000 -2: X=0.05236000 Y=0.75000000 Z=0.04308000 In NPT= 781 R0=.000010000 RMT= 2.46 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.18607000 Y=0.25000000 Z=0.42518000 MULT= 4 ISPLIT= 8 -3: X=0.81393000 Y=0.75000000 Z=0.57482000 -3: X=0.68607000 Y=0.25000000 Z=0.07482000 -3: X=0.31393000 Y=0.75000000 Z=0.92518000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.19073000 Y=0.25000000 Z=0.04932000 MULT= 4 ISPLIT= 8 -4: X=0.80927000 Y=0.75000000 Z=0.95068000 -4: X=0.69073000 Y=0.25000000 Z=0.45068000 -4: X=0.30927000 Y=0.75000000 Z=0.54932000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.34375000 Y=0.25000000 Z=0.20446000 MULT= 4 ISPLIT= 8 -5: X=0.65625000 Y=0.75000000 Z=0.79554000 -5: X=0.84375000 Y=0.25000000 Z=0.29554000 -5: X=0.15625000 Y=0.75000000 Z=0.70446000 Bi NPT= 781 R0=.000005000 RMT= 2.50000 Z: 83.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.00991000 Y=0.25000000 Z=0.12187000 MULT= 4 ISPLIT= 8 -6: X=0.99009000 Y=0.75000000 Z=0.87813000 -6: X=0.50991000 Y=0.25000000 Z=0.37813000 -6: X=0.49009000 Y=0.75000000 Z=0.62187000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.02755000 Y=0.25000000 Z=0.38917000 MULT= 4 ISPLIT= 8 -7: X=0.97245000 Y=0.75000000 Z=0.61083000 -7: X=0.52755000 Y=0.25000000 Z=0.11083000 -7: X=0.47245000 Y=0.75000000 Z=0.88917000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.08705000 Y=0.25000000 Z=0.74802000 MULT= 4 ISPLIT= 8 -8: X=0.91295000 Y=0.75000000 Z=0.25198000 -8: X=0.58705000 Y=0.25000000 Z=0.75198000 -8: X=0.41295000 Y=0.75000000 Z=0.24802000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.23125000 Y=0.25000000 Z=0.60733000 MULT= 4 ISPLIT= 8 -9: X=0.76875000 Y=0.75000000 Z=0.39267000 -9: X=0.73125000 Y=0.25000000 Z=0.89267000 -9: X=0.26875000 Y=0.75000000 Z=0.10733000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.24091000 Y=0.25000000 Z=0.87243000 MULT= 4 ISPLIT= 8 -10: X=0.75909000 Y=0.75000000 Z=0.12757000 -10: X=0.74091000 Y=0.25000000 Z=0.62757000 -10: X=0.25909000 Y=0.75000000 Z=0.37243000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.36424000 Y=0.25000000 Z=0.44888000 MULT= 4 ISPLIT= 8 -11: X=0.63576000 Y=0.75000000 Z=0.55112000 -11: X=0.86424000 Y=0.25000000 Z=0.05112000 -11: X=0.13576000 Y=0.75000000 Z=0.94888000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -12: X=0.38011000 Y=0.25000000 Z=0.01920000 MULT= 4 ISPLIT= 8 -12: X=0.61989000 Y=0.75000000 Z=0.98080000 -12: X=0.88011000 Y=0.25000000 Z=0.48080000 -12: X=0.11989000 Y=0.75000000 Z=0.51920000 Se NPT= 781 R0=.000050000 RMT= 2.34 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.36634000 Y=0.25000000 Z=0.73411000 MULT= 4 ISPLIT= 8 -13: X=0.63366000 Y=0.75000000 Z=0.26589000 -13: X=0.86634000 Y=0.25000000 Z=0.76589000 -13: X=0.13366000 Y=0.75000000 Z=0.23411000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000