H LATTICE,NONEQUIV.ATOMS 6 193 P63/mcm MODE OF CALC=RELA unit=bohr 16.579512 16.579512 26.127354 90.000000 90.000000120.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 4 -1: X=0.00000000 Y=0.00000000 Z=0.75000000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.40799000 Y=0.00000000 Z=0.09736000 MULT=12 ISPLIT= 8 -2: X=0.59201000 Y=0.00000000 Z=0.90264000 -2: X=0.40799000 Y=0.40799000 Z=0.59736000 -2: X=0.59201000 Y=0.59201000 Z=0.40264000 -2: X=0.00000000 Y=0.40799000 Z=0.09736000 -2: X=0.00000000 Y=0.59201000 Z=0.90264000 -2: X=0.59201000 Y=0.00000000 Z=0.59736000 -2: X=0.40799000 Y=0.00000000 Z=0.40264000 -2: X=0.59201000 Y=0.59201000 Z=0.09736000 -2: X=0.40799000 Y=0.40799000 Z=0.90264000 -2: X=0.00000000 Y=0.59201000 Z=0.59736000 -2: X=0.00000000 Y=0.40799000 Z=0.40264000 Pt NPT= 781 R0=.000005000 RMT= 2.50000 Z: 78.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.28520000 Y=0.00000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -3: X=0.71480000 Y=0.00000000 Z=0.75000000 -3: X=0.28520000 Y=0.28520000 Z=0.75000000 -3: X=0.71480000 Y=0.71480000 Z=0.25000000 -3: X=0.00000000 Y=0.28520000 Z=0.25000000 -3: X=0.00000000 Y=0.71480000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.84 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.25780000 Y=0.00000000 Z=0.60624000 MULT=12 ISPLIT= 8 -4: X=0.74220000 Y=0.00000000 Z=0.39376000 -4: X=0.25780000 Y=0.25780000 Z=0.10624000 -4: X=0.74220000 Y=0.74220000 Z=0.89376000 -4: X=0.00000000 Y=0.25780000 Z=0.60624000 -4: X=0.00000000 Y=0.74220000 Z=0.39376000 -4: X=0.74220000 Y=0.00000000 Z=0.10624000 -4: X=0.25780000 Y=0.00000000 Z=0.89376000 -4: X=0.74220000 Y=0.74220000 Z=0.60624000 -4: X=0.25780000 Y=0.25780000 Z=0.39376000 -4: X=0.00000000 Y=0.74220000 Z=0.10624000 -4: X=0.00000000 Y=0.25780000 Z=0.89376000 Ca NPT= 781 R0=.000050000 RMT= 2.48 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 4 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.00000000 -5: X=0.66666666 Y=0.33333333 Z=0.50000000 -5: X=0.33333334 Y=0.66666667 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.48 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 4 ISPLIT= 4 -6: X=0.66666667 Y=0.33333333 Z=0.75000000 -6: X=0.66666667 Y=0.33333333 Z=0.25000000 -6: X=0.33333333 Y=0.66666667 Z=0.75000000 Ca NPT= 781 R0=.000050000 RMT= 2.48 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000