P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 27.043871 11.327018 29.513743 90.000000 90.000000 90.000000 ATOM -1: X=0.06190000 Y=0.25000000 Z=0.54940000 MULT= 4 ISPLIT= 8 -1: X=0.93810000 Y=0.75000000 Z=0.45060000 -1: X=0.56190000 Y=0.25000000 Z=0.95060000 -1: X=0.43810000 Y=0.75000000 Z=0.04940000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.11730000 Y=0.25000000 Z=0.31220000 MULT= 4 ISPLIT= 8 -2: X=0.88270000 Y=0.75000000 Z=0.68780000 -2: X=0.61730000 Y=0.25000000 Z=0.18780000 -2: X=0.38270000 Y=0.75000000 Z=0.81220000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.35430000 Y=0.25000000 Z=0.44870000 MULT= 4 ISPLIT= 8 -3: X=0.64570000 Y=0.75000000 Z=0.55130000 -3: X=0.85430000 Y=0.25000000 Z=0.05130000 -3: X=0.14570000 Y=0.75000000 Z=0.94870000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.27550000 Y=0.25000000 Z=0.70550000 MULT= 4 ISPLIT= 8 -4: X=0.72450000 Y=0.75000000 Z=0.29450000 -4: X=0.77550000 Y=0.25000000 Z=0.79450000 -4: X=0.22450000 Y=0.75000000 Z=0.20550000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.04720000 Y=0.25000000 Z=0.84760000 MULT= 4 ISPLIT= 8 -5: X=0.95280000 Y=0.75000000 Z=0.15240000 -5: X=0.54720000 Y=0.25000000 Z=0.65240000 -5: X=0.45280000 Y=0.75000000 Z=0.34760000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.26130000 Y=0.25000000 Z=0.06510000 MULT= 4 ISPLIT= 8 -6: X=0.73870000 Y=0.75000000 Z=0.93490000 -6: X=0.76130000 Y=0.25000000 Z=0.43490000 -6: X=0.23870000 Y=0.75000000 Z=0.56510000 Ge NPT= 781 R0=.000050000 RMT= 2.34 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.10440000 Y=0.25000000 Z=0.08680000 MULT= 4 ISPLIT= 8 -7: X=0.89560000 Y=0.75000000 Z=0.91320000 -7: X=0.60440000 Y=0.25000000 Z=0.41320000 -7: X=0.39560000 Y=0.75000000 Z=0.58680000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.30800000 Y=0.25000000 Z=0.92640000 MULT= 4 ISPLIT= 8 -8: X=0.69200000 Y=0.75000000 Z=0.07360000 -8: X=0.80800000 Y=0.25000000 Z=0.57360000 -8: X=0.19200000 Y=0.75000000 Z=0.42640000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.36600000 Y=0.25000000 Z=0.17530000 MULT= 4 ISPLIT= 8 -9: X=0.63400000 Y=0.75000000 Z=0.82470000 -9: X=0.86600000 Y=0.25000000 Z=0.32470000 -9: X=0.13400000 Y=0.75000000 Z=0.67530000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000