P LATTICE,NONEQUIV.ATOMS 9 213 P4132 MODE OF CALC=RELA unit=bohr 26.585612 26.585612 26.585612 90.000000 90.000000 90.000000 ATOM -1: X=0.03620000 Y=0.03620000 Z=0.03620000 MULT= 8 ISPLIT= 4 -1: X=0.21380000 Y=0.78620000 Z=0.28620000 -1: X=0.53620000 Y=0.46380000 Z=0.96380000 -1: X=0.46380000 Y=0.96380000 Z=0.53620000 -1: X=0.78620000 Y=0.28620000 Z=0.21380000 -1: X=0.28620000 Y=0.21380000 Z=0.78620000 -1: X=0.96380000 Y=0.53620000 Z=0.46380000 -1: X=0.71380000 Y=0.71380000 Z=0.71380000 Si NPT= 781 R0=.000100000 RMT= 2.18 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=0.20380000 Z=0.04270000 MULT=24 ISPLIT= 8 -2: X=0.04620000 Y=0.75000000 Z=0.29270000 -2: X=0.50000000 Y=0.29620000 Z=0.95730000 -2: X=0.04270000 Y=0.00000000 Z=0.20380000 -2: X=0.50000000 Y=0.79620000 Z=0.54270000 -2: X=0.95380000 Y=0.25000000 Z=0.20730000 -2: X=0.25000000 Y=0.79270000 Z=0.45380000 -2: X=0.45380000 Y=0.25000000 Z=0.79270000 -2: X=0.00000000 Y=0.70380000 Z=0.45730000 -2: X=0.45730000 Y=0.00000000 Z=0.70380000 -2: X=0.54620000 Y=0.75000000 Z=0.70730000 -2: X=0.25000000 Y=0.20730000 Z=0.95380000 -2: X=0.54270000 Y=0.50000000 Z=0.79620000 -2: X=0.75000000 Y=0.29270000 Z=0.04620000 -2: X=0.95730000 Y=0.50000000 Z=0.29620000 -2: X=0.75000000 Y=0.70730000 Z=0.54620000 -2: X=0.29270000 Y=0.04620000 Z=0.75000000 -2: X=0.20380000 Y=0.04270000 Z=0.00000000 -2: X=0.20730000 Y=0.95380000 Z=0.25000000 -2: X=0.29620000 Y=0.95730000 Z=0.50000000 -2: X=0.79270000 Y=0.45380000 Z=0.25000000 -2: X=0.79620000 Y=0.54270000 Z=0.50000000 -2: X=0.70730000 Y=0.54620000 Z=0.75000000 -2: X=0.70380000 Y=0.45730000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 2.18 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 -3: X=0.12500000 Y=0.16960000 Z=0.41960000 MULT=12 ISPLIT= 8 -3: X=0.08040000 Y=0.87500000 Z=0.66960000 -3: X=0.62500000 Y=0.33040000 Z=0.58040000 -3: X=0.41960000 Y=0.12500000 Z=0.16960000 -3: X=0.37500000 Y=0.83040000 Z=0.91960000 -3: X=0.91960000 Y=0.37500000 Z=0.83040000 -3: X=0.87500000 Y=0.66960000 Z=0.08040000 -3: X=0.58040000 Y=0.62500000 Z=0.33040000 -3: X=0.66960000 Y=0.08040000 Z=0.87500000 -3: X=0.16960000 Y=0.41960000 Z=0.12500000 -3: X=0.83040000 Y=0.91960000 Z=0.37500000 -3: X=0.33040000 Y=0.58040000 Z=0.62500000 Si NPT= 781 R0=.000100000 RMT= 2.18 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 ATOM -4: X=0.06060000 Y=0.37520000 Z=0.26130000 MULT=24 ISPLIT= 8 -4: X=0.87480000 Y=0.81060000 Z=0.51130000 -4: X=0.56060000 Y=0.12480000 Z=0.73870000 -4: X=0.26130000 Y=0.06060000 Z=0.37520000 -4: X=0.43940000 Y=0.62480000 Z=0.76130000 -4: X=0.12520000 Y=0.31060000 Z=0.98870000 -4: X=0.18940000 Y=0.01130000 Z=0.62520000 -4: X=0.62520000 Y=0.18940000 Z=0.01130000 -4: X=0.93940000 Y=0.87520000 Z=0.23870000 -4: X=0.23870000 Y=0.93940000 Z=0.87520000 -4: X=0.37480000 Y=0.68940000 Z=0.48870000 -4: X=0.31060000 Y=0.98870000 Z=0.12520000 -4: X=0.76130000 Y=0.43940000 Z=0.62480000 -4: X=0.81060000 Y=0.51130000 Z=0.87480000 -4: X=0.73870000 Y=0.56060000 Z=0.12480000 -4: X=0.68940000 Y=0.48870000 Z=0.37480000 -4: X=0.51130000 Y=0.87480000 Z=0.81060000 -4: X=0.37520000 Y=0.26130000 Z=0.06060000 -4: X=0.98870000 Y=0.12520000 Z=0.31060000 -4: X=0.12480000 Y=0.73870000 Z=0.56060000 -4: X=0.01130000 Y=0.62520000 Z=0.18940000 -4: X=0.62480000 Y=0.76130000 Z=0.43940000 -4: X=0.48870000 Y=0.37480000 Z=0.68940000 -4: X=0.87520000 Y=0.23870000 Z=0.93940000 Si NPT= 781 R0=.000100000 RMT= 2.18 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 -5: X=0.16560000 Y=0.32690000 Z=0.38950000 MULT=24 ISPLIT= 8 -5: X=0.92310000 Y=0.91560000 Z=0.63950000 -5: X=0.66560000 Y=0.17310000 Z=0.61050000 -5: X=0.38950000 Y=0.16560000 Z=0.32690000 -5: X=0.33440000 Y=0.67310000 Z=0.88950000 -5: X=0.07690000 Y=0.41560000 Z=0.86050000 -5: X=0.08440000 Y=0.13950000 Z=0.57690000 -5: X=0.57690000 Y=0.08440000 Z=0.13950000 -5: X=0.83440000 Y=0.82690000 Z=0.11050000 -5: X=0.11050000 Y=0.83440000 Z=0.82690000 -5: X=0.42310000 Y=0.58440000 Z=0.36050000 -5: X=0.41560000 Y=0.86050000 Z=0.07690000 -5: X=0.88950000 Y=0.33440000 Z=0.67310000 -5: X=0.91560000 Y=0.63950000 Z=0.92310000 -5: X=0.61050000 Y=0.66560000 Z=0.17310000 -5: X=0.58440000 Y=0.36050000 Z=0.42310000 -5: X=0.63950000 Y=0.92310000 Z=0.91560000 -5: X=0.32690000 Y=0.38950000 Z=0.16560000 -5: X=0.86050000 Y=0.07690000 Z=0.41560000 -5: X=0.17310000 Y=0.61050000 Z=0.66560000 -5: X=0.13950000 Y=0.57690000 Z=0.08440000 -5: X=0.67310000 Y=0.88950000 Z=0.33440000 -5: X=0.36050000 Y=0.42310000 Z=0.58440000 -5: X=0.82690000 Y=0.11050000 Z=0.83440000 Si NPT= 781 R0=.000100000 RMT= 2.18 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 -6: X=0.32560000 Y=0.32560000 Z=0.32560000 MULT= 8 ISPLIT= 4 -6: X=0.92440000 Y=0.07560000 Z=0.57560000 -6: X=0.82560000 Y=0.17440000 Z=0.67440000 -6: X=0.17440000 Y=0.67440000 Z=0.82560000 -6: X=0.07560000 Y=0.57560000 Z=0.92440000 -6: X=0.57560000 Y=0.92440000 Z=0.07560000 -6: X=0.67440000 Y=0.82560000 Z=0.17440000 -6: X=0.42440000 Y=0.42440000 Z=0.42440000 Si NPT= 781 R0=.000100000 RMT= 2.18 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 -7: X=0.18870000 Y=0.18870000 Z=0.18870000 MULT= 8 ISPLIT= 4 -7: X=0.06130000 Y=0.93870000 Z=0.43870000 -7: X=0.68870000 Y=0.31130000 Z=0.81130000 -7: X=0.31130000 Y=0.81130000 Z=0.68870000 -7: X=0.93870000 Y=0.43870000 Z=0.06130000 -7: X=0.43870000 Y=0.06130000 Z=0.93870000 -7: X=0.81130000 Y=0.68870000 Z=0.31130000 -7: X=0.56130000 Y=0.56130000 Z=0.56130000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -8: X=0.87500000 Y=0.87500000 Z=0.87500000 MULT= 4 ISPLIT= 4 -8: X=0.37500000 Y=0.62500000 Z=0.12500000 -8: X=0.62500000 Y=0.12500000 Z=0.37500000 -8: X=0.12500000 Y=0.37500000 Z=0.62500000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -9: X=0.12500000 Y=0.80720000 Z=0.05720000 MULT=12 ISPLIT= 8 -9: X=0.44280000 Y=0.87500000 Z=0.30720000 -9: X=0.62500000 Y=0.69280000 Z=0.94280000 -9: X=0.05720000 Y=0.12500000 Z=0.80720000 -9: X=0.37500000 Y=0.19280000 Z=0.55720000 -9: X=0.55720000 Y=0.37500000 Z=0.19280000 -9: X=0.87500000 Y=0.30720000 Z=0.44280000 -9: X=0.94280000 Y=0.62500000 Z=0.69280000 -9: X=0.30720000 Y=0.44280000 Z=0.87500000 -9: X=0.80720000 Y=0.05720000 Z=0.12500000 -9: X=0.19280000 Y=0.55720000 Z=0.37500000 -9: X=0.69280000 Y=0.94280000 Z=0.62500000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068