P LATTICE,NONEQUIV.ATOMS 5 129 P4/nmm MODE OF CALC=RELA unit=bohr 12.563088 12.563088 9.737759 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=0.00000000 -1: X=0.50000000 Y=0.50000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Na NPT= 781 R0=.000100000 RMT= 2.16 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.25000000 Z=0.57432000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.42568000 Ti NPT= 781 R0=.000050000 RMT= 1.68 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.73 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.24450000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.75550000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 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=0.53442000 Z=0.69463000 MULT= 8 ISPLIT= 8 -5: X=0.75000000 Y=0.46558000 Z=0.30537000 -5: X=0.96558000 Y=0.25000000 Z=0.69463000 -5: X=0.03442000 Y=0.75000000 Z=0.30537000 -5: X=0.25000000 Y=0.96558000 Z=0.69463000 -5: X=0.75000000 Y=0.03442000 Z=0.30537000 -5: X=0.53442000 Y=0.25000000 Z=0.69463000 -5: X=0.46558000 Y=0.75000000 Z=0.30537000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000