P LATTICE,NONEQUIV.ATOMS 5 105 P42mc MODE OF CALC=RELA unit=bohr 14.713408 14.713408 16.372587 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=0.52410000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.02410000 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=0.33510000 Y=0.50000000 Z=0.86640000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.33510000 Z=0.36640000 -3: X=0.66490000 Y=0.50000000 Z=0.86640000 -3: X=0.50000000 Y=0.66490000 Z=0.36640000 Ge NPT= 781 R0=.000050000 RMT= 2.27 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=0.16320000 Y=0.50000000 Z=0.10680000 MULT= 4 ISPLIT= 8 -4: X=0.50000000 Y=0.16320000 Z=0.60680000 -4: X=0.83680000 Y=0.50000000 Z=0.10680000 -4: X=0.50000000 Y=0.83680000 Z=0.60680000 Ge NPT= 781 R0=.000050000 RMT= 2.27 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=0.22900000 Y=0.24530000 Z=0.25580000 MULT= 8 ISPLIT= 8 -5: X=0.75470000 Y=0.22900000 Z=0.75580000 -5: X=0.77100000 Y=0.24530000 Z=0.25580000 -5: X=0.77100000 Y=0.75470000 Z=0.25580000 -5: X=0.75470000 Y=0.77100000 Z=0.75580000 -5: X=0.24530000 Y=0.77100000 Z=0.75580000 -5: X=0.22900000 Y=0.75470000 Z=0.25580000 -5: X=0.24530000 Y=0.22900000 Z=0.75580000 As NPT= 781 R0=.000050000 RMT= 2.27 Z: 33.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000