P LATTICE,NONEQUIV.ATOMS 5 223 Pm-3n MODE OF CALC=RELA unit=bohr 19.275962 19.275962 19.275962 90.000000 90.000000 90.000000 ATOM -1: X=0.18412000 Y=0.18412000 Z=0.18412000 MULT=16 ISPLIT= 4 -1: X=0.81588000 Y=0.81588000 Z=0.81588000 -1: X=0.31588000 Y=0.68412000 Z=0.68412000 -1: X=0.68412000 Y=0.31588000 Z=0.31588000 -1: X=0.18412000 Y=0.81588000 Z=0.81588000 -1: X=0.81588000 Y=0.18412000 Z=0.18412000 -1: X=0.81588000 Y=0.81588000 Z=0.18412000 -1: X=0.18412000 Y=0.18412000 Z=0.81588000 -1: X=0.68412000 Y=0.68412000 Z=0.31588000 -1: X=0.31588000 Y=0.31588000 Z=0.68412000 -1: X=0.68412000 Y=0.31588000 Z=0.68412000 -1: X=0.31588000 Y=0.68412000 Z=0.31588000 -1: X=0.81588000 Y=0.18412000 Z=0.81588000 -1: X=0.18412000 Y=0.81588000 Z=0.18412000 -1: X=0.31588000 Y=0.31588000 Z=0.31588000 -1: X=0.68412000 Y=0.68412000 Z=0.68412000 Si NPT= 781 R0=.000100000 RMT= 2.19 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=0.11719000 Z=0.30776000 MULT=24 ISPLIT= 8 -2: X=0.00000000 Y=0.88281000 Z=0.69224000 -2: X=0.38281000 Y=0.50000000 Z=0.80776000 -2: X=0.61719000 Y=0.50000000 Z=0.19224000 -2: X=0.30776000 Y=0.00000000 Z=0.11719000 -2: X=0.69224000 Y=0.00000000 Z=0.88281000 -2: X=0.00000000 Y=0.88281000 Z=0.30776000 -2: X=0.00000000 Y=0.11719000 Z=0.69224000 -2: X=0.50000000 Y=0.80776000 Z=0.61719000 -2: X=0.50000000 Y=0.19224000 Z=0.38281000 -2: X=0.61719000 Y=0.50000000 Z=0.80776000 -2: X=0.38281000 Y=0.50000000 Z=0.19224000 -2: X=0.69224000 Y=0.00000000 Z=0.11719000 -2: X=0.30776000 Y=0.00000000 Z=0.88281000 -2: X=0.50000000 Y=0.19224000 Z=0.61719000 -2: X=0.50000000 Y=0.80776000 Z=0.38281000 -2: X=0.80776000 Y=0.38281000 Z=0.50000000 -2: X=0.19224000 Y=0.61719000 Z=0.50000000 -2: X=0.11719000 Y=0.30776000 Z=0.00000000 -2: X=0.88281000 Y=0.69224000 Z=0.00000000 -2: X=0.80776000 Y=0.61719000 Z=0.50000000 -2: X=0.19224000 Y=0.38281000 Z=0.50000000 -2: X=0.88281000 Y=0.30776000 Z=0.00000000 -2: X=0.11719000 Y=0.69224000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.19 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=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -3: X=0.75000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.75000000 Z=0.50000000 -3: X=0.00000000 Y=0.25000000 Z=0.50000000 -3: X=0.50000000 Y=0.00000000 Z=0.75000000 -3: X=0.50000000 Y=0.00000000 Z=0.25000000 Si NPT= 781 R0=.000100000 RMT= 2.19 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 ATOM 4: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 4: X=0.50000000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -5: X=0.75000000 Y=0.00000000 Z=0.50000000 -5: X=0.50000000 Y=0.75000000 Z=0.00000000 -5: X=0.50000000 Y=0.25000000 Z=0.00000000 -5: X=0.00000000 Y=0.50000000 Z=0.75000000 -5: X=0.00000000 Y=0.50000000 Z=0.25000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000