P LATTICE,NONEQUIV.ATOMS 5 134 P42/nnm MODE OF CALC=RELA unit=bohr 11.657721 11.657721 11.740868 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.50000000 Y=0.50000000 Z=0.50000000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.75000000 Li NPT= 781 R0=.000100000 RMT= 2.07 Z: 3.00000 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=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.75000000 Z=0.75000000 -4: X=0.25000000 Y=0.25000000 Z=0.75000000 -4: X=0.75000000 Y=0.75000000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 2.45 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.75000000 Z=0.25000000 MULT= 2 ISPLIT=-2 -5: X=0.75000000 Y=0.25000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.45 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000