H LATTICE,NONEQUIV.ATOMS 3 176 P63/m MODE OF CALC=RELA unit=bohr 14.568466 14.568466 5.495135 90.000000 90.000000120.000000 ATOM -1: X=0.23220000 Y=0.40640000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.76780000 Y=0.59360000 Z=0.75000000 -1: X=0.82580000 Y=0.23220000 Z=0.75000000 -1: X=0.17420000 Y=0.76780000 Z=0.25000000 -1: X=0.59360000 Y=0.82580000 Z=0.25000000 -1: X=0.40640000 Y=0.17420000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.53 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=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -2: X=0.66666667 Y=0.33333333 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.69 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=0.32900000 Y=0.03900000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.67100000 Y=0.96100000 Z=0.75000000 -3: X=0.29000000 Y=0.32900000 Z=0.75000000 -3: X=0.71000000 Y=0.67100000 Z=0.25000000 -3: X=0.96100000 Y=0.29000000 Z=0.25000000 -3: X=0.03900000 Y=0.71000000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.69 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000