P LATTICE,NONEQUIV.ATOMS 3 223 Pm-3n MODE OF CALC=RELA unit=bohr 19.341347 19.341347 19.341347 90.000000 90.000000 90.000000 ATOM -1: X=0.18370000 Y=0.18370000 Z=0.18370000 MULT=16 ISPLIT= 4 -1: X=0.81630000 Y=0.81630000 Z=0.81630000 -1: X=0.31630000 Y=0.68370000 Z=0.68370000 -1: X=0.68370000 Y=0.31630000 Z=0.31630000 -1: X=0.18370000 Y=0.81630000 Z=0.81630000 -1: X=0.81630000 Y=0.18370000 Z=0.18370000 -1: X=0.81630000 Y=0.81630000 Z=0.18370000 -1: X=0.18370000 Y=0.18370000 Z=0.81630000 -1: X=0.68370000 Y=0.68370000 Z=0.31630000 -1: X=0.31630000 Y=0.31630000 Z=0.68370000 -1: X=0.68370000 Y=0.31630000 Z=0.68370000 -1: X=0.31630000 Y=0.68370000 Z=0.31630000 -1: X=0.81630000 Y=0.18370000 Z=0.81630000 -1: X=0.18370000 Y=0.81630000 Z=0.18370000 -1: X=0.31630000 Y=0.31630000 Z=0.31630000 -1: X=0.68370000 Y=0.68370000 Z=0.68370000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -2: X=0.00000000 Y=0.30767000 Z=0.11714000 MULT=24 ISPLIT= 8 -2: X=0.00000000 Y=0.69233000 Z=0.88286000 -2: X=0.19233000 Y=0.50000000 Z=0.61714000 -2: X=0.80767000 Y=0.50000000 Z=0.38286000 -2: X=0.11714000 Y=0.00000000 Z=0.30767000 -2: X=0.88286000 Y=0.00000000 Z=0.69233000 -2: X=0.00000000 Y=0.69233000 Z=0.11714000 -2: X=0.00000000 Y=0.30767000 Z=0.88286000 -2: X=0.50000000 Y=0.61714000 Z=0.80767000 -2: X=0.50000000 Y=0.38286000 Z=0.19233000 -2: X=0.80767000 Y=0.50000000 Z=0.61714000 -2: X=0.19233000 Y=0.50000000 Z=0.38286000 -2: X=0.88286000 Y=0.00000000 Z=0.30767000 -2: X=0.11714000 Y=0.00000000 Z=0.69233000 -2: X=0.50000000 Y=0.38286000 Z=0.80767000 -2: X=0.50000000 Y=0.61714000 Z=0.19233000 -2: X=0.61714000 Y=0.19233000 Z=0.50000000 -2: X=0.38286000 Y=0.80767000 Z=0.50000000 -2: X=0.30767000 Y=0.11714000 Z=0.00000000 -2: X=0.69233000 Y=0.88286000 Z=0.00000000 -2: X=0.61714000 Y=0.80767000 Z=0.50000000 -2: X=0.38286000 Y=0.19233000 Z=0.50000000 -2: X=0.69233000 Y=0.11714000 Z=0.00000000 -2: X=0.30767000 Y=0.88286000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -3: X=0.75000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.75000000 Z=0.00000000 -3: X=0.50000000 Y=0.25000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.75000000 -3: X=0.00000000 Y=0.50000000 Z=0.25000000 Si NPT= 781 R0=.000100000 RMT= 2.21 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000