H LATTICE,NONEQUIV.ATOMS 3 173 P63 MODE OF CALC=RELA unit=bohr 14.352470 14.352470 5.484552 90.000000 90.000000120.000000 ATOM -1: X=0.40570000 Y=0.23130000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.17440000 Y=0.40570000 Z=0.75000000 -1: X=0.76870000 Y=0.17440000 Z=0.25000000 -1: X=0.59430000 Y=0.76870000 Z=0.75000000 -1: X=0.82560000 Y=0.59430000 Z=0.25000000 -1: X=0.23130000 Y=0.82560000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.52 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 -2: X=0.02970000 Y=0.32950000 Z=0.23500000 MULT= 6 ISPLIT= 8 -2: X=0.70020000 Y=0.02970000 Z=0.73500000 -2: X=0.67050000 Y=0.70020000 Z=0.23500000 -2: X=0.97030000 Y=0.67050000 Z=0.73500000 -2: X=0.29980000 Y=0.97030000 Z=0.23500000 -2: X=0.32950000 Y=0.29980000 Z=0.73500000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.33333333 Y=0.66666667 Z=0.26560000 MULT= 2 ISPLIT= 4 -3: X=0.66666666 Y=0.33333333 Z=0.76560000 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000