P LATTICE,NONEQUIV.ATOMS 5 105 P42mc MODE OF CALC=RELA unit=bohr 14.395934 14.395934 16.062672 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.50000000 Z=0.52760000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.02760000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33180000 Y=0.50000000 Z=0.86550000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.33180000 Z=0.36550000 -3: X=0.66820000 Y=0.50000000 Z=0.86550000 -3: X=0.50000000 Y=0.66820000 Z=0.36550000 Ge NPT= 781 R0=.000050000 RMT= 2.31 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 -4: X=0.16560000 Y=0.50000000 Z=0.11410000 MULT= 4 ISPLIT= 8 -4: X=0.50000000 Y=0.16560000 Z=0.61410000 -4: X=0.83440000 Y=0.50000000 Z=0.11410000 -4: X=0.50000000 Y=0.83440000 Z=0.61410000 Ge NPT= 781 R0=.000050000 RMT= 2.31 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 -5: X=0.23150000 Y=0.24880000 Z=0.25640000 MULT= 8 ISPLIT= 8 -5: X=0.75120000 Y=0.23150000 Z=0.75640000 -5: X=0.76850000 Y=0.24880000 Z=0.25640000 -5: X=0.76850000 Y=0.75120000 Z=0.25640000 -5: X=0.75120000 Y=0.76850000 Z=0.75640000 -5: X=0.24880000 Y=0.76850000 Z=0.75640000 -5: X=0.23150000 Y=0.75120000 Z=0.25640000 -5: X=0.24880000 Y=0.23150000 Z=0.75640000 P NPT= 781 R0=.000100000 RMT= 1.96 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000