P LATTICE,NONEQUIV.ATOMS 8 215 P-43m MODE OF CALC=RELA unit=bohr 18.817515 18.817515 18.817515 90.000000 90.000000 90.000000 ATOM -1: X=0.31000000 Y=0.31000000 Z=0.04200000 MULT=12 ISPLIT= 8 -1: X=0.31000000 Y=0.69000000 Z=0.95800000 -1: X=0.04200000 Y=0.31000000 Z=0.31000000 -1: X=0.69000000 Y=0.69000000 Z=0.04200000 -1: X=0.31000000 Y=0.95800000 Z=0.69000000 -1: X=0.69000000 Y=0.31000000 Z=0.95800000 -1: X=0.95800000 Y=0.69000000 Z=0.31000000 -1: X=0.69000000 Y=0.04200000 Z=0.69000000 -1: X=0.04200000 Y=0.69000000 Z=0.69000000 -1: X=0.69000000 Y=0.95800000 Z=0.31000000 -1: X=0.95800000 Y=0.31000000 Z=0.69000000 -1: X=0.31000000 Y=0.04200000 Z=0.31000000 Ti NPT= 781 R0=.000050000 RMT= 2.28 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.34700000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.00000000 Y=0.65300000 Z=0.00000000 -2: X=0.00000000 Y=0.34700000 Z=0.00000000 -2: X=0.65300000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.65300000 -2: X=0.00000000 Y=0.00000000 Z=0.34700000 Ti NPT= 781 R0=.000050000 RMT= 2.28 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -3: X=0.12200000 Y=0.50000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -3: X=0.50000000 Y=0.87800000 Z=0.50000000 -3: X=0.50000000 Y=0.12200000 Z=0.50000000 -3: X=0.87800000 Y=0.50000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.87800000 -3: X=0.50000000 Y=0.50000000 Z=0.12200000 Ti NPT= 781 R0=.000050000 RMT= 2.28 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 ATOM -4: X=0.62500000 Y=0.62500000 Z=0.62500000 MULT= 4 ISPLIT= 4 -4: X=0.62500000 Y=0.37500000 Z=0.37500000 -4: X=0.37500000 Y=0.37500000 Z=0.62500000 -4: X=0.37500000 Y=0.62500000 Z=0.37500000 Ti NPT= 781 R0=.000050000 RMT= 2.28 Z: 22.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -5: X=0.33700000 Y=0.33700000 Z=0.33700000 MULT= 4 ISPLIT= 4 -5: X=0.33700000 Y=0.66300000 Z=0.66300000 -5: X=0.66300000 Y=0.66300000 Z=0.33700000 -5: X=0.66300000 Y=0.33700000 Z=0.66300000 Ti NPT= 781 R0=.000050000 RMT= 2.28 Z: 22.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -6: X=0.18380000 Y=0.18380000 Z=0.52040000 MULT=12 ISPLIT= 8 -6: X=0.18380000 Y=0.81620000 Z=0.47960000 -6: X=0.52040000 Y=0.18380000 Z=0.18380000 -6: X=0.81620000 Y=0.81620000 Z=0.52040000 -6: X=0.18380000 Y=0.47960000 Z=0.81620000 -6: X=0.81620000 Y=0.18380000 Z=0.47960000 -6: X=0.47960000 Y=0.81620000 Z=0.18380000 -6: X=0.81620000 Y=0.52040000 Z=0.81620000 -6: X=0.52040000 Y=0.81620000 Z=0.81620000 -6: X=0.81620000 Y=0.47960000 Z=0.18380000 -6: X=0.47960000 Y=0.18380000 Z=0.81620000 -6: X=0.18380000 Y=0.52040000 Z=0.18380000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.82930000 Y=0.82930000 Z=0.82930000 MULT= 4 ISPLIT= 4 -7: X=0.82930000 Y=0.17070000 Z=0.17070000 -7: X=0.17070000 Y=0.17070000 Z=0.82930000 -7: X=0.17070000 Y=0.82930000 Z=0.17070000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503 ATOM -8: X=0.11620000 Y=0.11620000 Z=0.11620000 MULT= 4 ISPLIT= 4 -8: X=0.11620000 Y=0.88380000 Z=0.88380000 -8: X=0.88380000 Y=0.88380000 Z=0.11620000 -8: X=0.88380000 Y=0.11620000 Z=0.88380000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.4082483-0.7071068 0.5773503 0.4082483 0.7071068 0.5773503 -0.8164966 0.0000000 0.5773503