B LATTICE,NONEQUIV.ATOMS 4 87 I4/m MODE OF CALC=RELA unit=bohr 18.154599 18.154599 10.472862 90.000000 90.000000 90.000000 ATOM -1: X=0.06000000 Y=0.36800000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.94000000 Y=0.63200000 Z=0.00000000 -1: X=0.63200000 Y=0.06000000 Z=0.00000000 -1: X=0.36800000 Y=0.94000000 Z=0.00000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.18200000 Y=0.11600000 Z=0.24800000 MULT= 8 ISPLIT= 8 -2: X=0.81800000 Y=0.88400000 Z=0.75200000 -2: X=0.88400000 Y=0.18200000 Z=0.24800000 -2: X=0.11600000 Y=0.81800000 Z=0.75200000 -2: X=0.81800000 Y=0.88400000 Z=0.24800000 -2: X=0.18200000 Y=0.11600000 Z=0.75200000 -2: X=0.11600000 Y=0.81800000 Z=0.24800000 -2: X=0.88400000 Y=0.18200000 Z=0.75200000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Si NPT= 781 R0=.000100000 RMT= 1.90 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.41500000 Y=0.19500000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.58500000 Y=0.80500000 Z=0.00000000 -4: X=0.80500000 Y=0.41500000 Z=0.00000000 -4: X=0.19500000 Y=0.58500000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.90 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000