P LATTICE,NONEQUIV.ATOMS 3 129 P4/nmm MODE OF CALC=RELA unit=bohr 6.859706 6.859706 15.722521 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25900000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.74100000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.25000000 Y=0.75000000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.61500000 MULT= 2 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.38500000 Se NPT= 781 R0=.000050000 RMT= 2.50000 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000