P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 12.205741 12.205741 10.368927 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -1: X=0.25000000 Y=0.75000000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 Au NPT= 781 R0=.000005000 RMT= 2.49 Z: 79.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.67950000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.32050000 Au NPT= 781 R0=.000005000 RMT= 2.49 Z: 79.00000 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=0.25000000 Z=0.21850000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.78150000 Ge NPT= 781 R0=.000050000 RMT= 2.26 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000