P LATTICE,NONEQUIV.ATOMS 9 61 Pbca MODE OF CALC=RELA unit=bohr 10.220206 10.268205 51.293214 90.000000 90.000000 90.000000 ATOM -1: X=0.49620000 Y=0.46650000 Z=0.43070000 MULT= 8 ISPLIT= 8 -1: X=0.50380000 Y=0.53350000 Z=0.56930000 -1: X=0.99620000 Y=0.46650000 Z=0.06930000 -1: X=0.00380000 Y=0.53350000 Z=0.93070000 -1: X=0.00380000 Y=0.96650000 Z=0.43070000 -1: X=0.99620000 Y=0.03350000 Z=0.56930000 -1: X=0.50380000 Y=0.96650000 Z=0.06930000 -1: X=0.49620000 Y=0.03350000 Z=0.93070000 Ca NPT= 781 R0=.000050000 RMT= 2.15 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00790000 Y=0.02380000 Z=0.29470000 MULT= 8 ISPLIT= 8 -2: X=0.99210000 Y=0.97620000 Z=0.70530000 -2: X=0.50790000 Y=0.02380000 Z=0.20530000 -2: X=0.49210000 Y=0.97620000 Z=0.79470000 -2: X=0.49210000 Y=0.52380000 Z=0.29470000 -2: X=0.50790000 Y=0.47620000 Z=0.70530000 -2: X=0.99210000 Y=0.52380000 Z=0.20530000 -2: X=0.00790000 Y=0.47620000 Z=0.79470000 Ca NPT= 781 R0=.000050000 RMT= 2.15 Z: 20.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.88 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00270000 Y=0.00000000 Z=0.14260000 MULT= 8 ISPLIT= 8 -4: X=0.99730000 Y=0.00000000 Z=0.85740000 -4: X=0.50270000 Y=0.00000000 Z=0.35740000 -4: X=0.49730000 Y=0.00000000 Z=0.64260000 -4: X=0.49730000 Y=0.50000000 Z=0.14260000 -4: X=0.50270000 Y=0.50000000 Z=0.85740000 -4: X=0.99730000 Y=0.50000000 Z=0.35740000 -4: X=0.00270000 Y=0.50000000 Z=0.64260000 Ti NPT= 781 R0=.000050000 RMT= 1.88 Z: 22.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.06680000 Y=0.01420000 Z=0.07080000 MULT= 8 ISPLIT= 8 -5: X=0.93320000 Y=0.98580000 Z=0.92920000 -5: X=0.56680000 Y=0.01420000 Z=0.42920000 -5: X=0.43320000 Y=0.98580000 Z=0.57080000 -5: X=0.43320000 Y=0.51420000 Z=0.07080000 -5: X=0.56680000 Y=0.48580000 Z=0.92920000 -5: X=0.93320000 Y=0.51420000 Z=0.42920000 -5: X=0.06680000 Y=0.48580000 Z=0.57080000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.05480000 Y=0.48580000 Z=0.28820000 MULT= 8 ISPLIT= 8 -6: X=0.94520000 Y=0.51420000 Z=0.71180000 -6: X=0.55480000 Y=0.48580000 Z=0.21180000 -6: X=0.44520000 Y=0.51420000 Z=0.78820000 -6: X=0.44520000 Y=0.98580000 Z=0.28820000 -6: X=0.55480000 Y=0.01420000 Z=0.71180000 -6: X=0.94520000 Y=0.98580000 Z=0.21180000 -6: X=0.05480000 Y=0.01420000 Z=0.78820000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.21250000 Y=0.21150000 Z=0.36790000 MULT= 8 ISPLIT= 8 -7: X=0.78750000 Y=0.78850000 Z=0.63210000 -7: X=0.71250000 Y=0.21150000 Z=0.13210000 -7: X=0.28750000 Y=0.78850000 Z=0.86790000 -7: X=0.28750000 Y=0.71150000 Z=0.36790000 -7: X=0.71250000 Y=0.28850000 Z=0.63210000 -7: X=0.78750000 Y=0.71150000 Z=0.13210000 -7: X=0.21250000 Y=0.28850000 Z=0.86790000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.21250000 Y=0.28850000 Z=0.14990000 MULT= 8 ISPLIT= 8 -8: X=0.78750000 Y=0.71150000 Z=0.85010000 -8: X=0.71250000 Y=0.28850000 Z=0.35010000 -8: X=0.28750000 Y=0.71150000 Z=0.64990000 -8: X=0.28750000 Y=0.78850000 Z=0.14990000 -8: X=0.71250000 Y=0.21150000 Z=0.85010000 -8: X=0.78750000 Y=0.78850000 Z=0.35010000 -8: X=0.21250000 Y=0.21150000 Z=0.64990000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.20990000 Y=0.21150000 Z=0.49000000 MULT= 8 ISPLIT= 8 -9: X=0.79010000 Y=0.78850000 Z=0.51000000 -9: X=0.70990000 Y=0.21150000 Z=0.01000000 -9: X=0.29010000 Y=0.78850000 Z=0.99000000 -9: X=0.29010000 Y=0.71150000 Z=0.49000000 -9: X=0.70990000 Y=0.28850000 Z=0.51000000 -9: X=0.79010000 Y=0.71150000 Z=0.01000000 -9: X=0.20990000 Y=0.28850000 Z=0.99000000 O NPT= 781 R0=.000100000 RMT= 1.70 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000