P LATTICE,NONEQUIV.ATOMS 3 111 P-42m MODE OF CALC=RELA unit=bohr 10.415415 10.415415 10.424863 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 2.35 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 -3: X=0.28200000 Y=0.28200000 Z=0.21800000 MULT= 4 ISPLIT= 8 -3: X=0.28200000 Y=0.71800000 Z=0.78200000 -3: X=0.71800000 Y=0.71800000 Z=0.21800000 -3: X=0.71800000 Y=0.28200000 Z=0.78200000 As NPT= 781 R0=.000050000 RMT= 2.35 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000