P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 14.786729 5.387042 15.300546 90.000000 90.000000 90.000000 ATOM -1: X=0.02790000 Y=0.25000000 Z=0.68350000 MULT= 4 ISPLIT= 8 -1: X=0.97210000 Y=0.75000000 Z=0.31650000 -1: X=0.52790000 Y=0.25000000 Z=0.81650000 -1: X=0.47210000 Y=0.75000000 Z=0.18350000 Ti NPT= 781 R0=.000050000 RMT= 1.96 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.19520000 Y=0.25000000 Z=0.01780000 MULT= 4 ISPLIT= 8 -2: X=0.80480000 Y=0.75000000 Z=0.98220000 -2: X=0.69520000 Y=0.25000000 Z=0.48220000 -2: X=0.30480000 Y=0.75000000 Z=0.51780000 Ti NPT= 781 R0=.000050000 RMT= 1.96 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.44320000 Y=0.25000000 Z=0.37040000 MULT= 4 ISPLIT= 8 -3: X=0.55680000 Y=0.75000000 Z=0.62960000 -3: X=0.94320000 Y=0.25000000 Z=0.12960000 -3: X=0.05680000 Y=0.75000000 Z=0.87040000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.12370000 Y=0.25000000 Z=0.44550000 MULT= 4 ISPLIT= 8 -4: X=0.87630000 Y=0.75000000 Z=0.55450000 -4: X=0.62370000 Y=0.25000000 Z=0.05450000 -4: X=0.37630000 Y=0.75000000 Z=0.94550000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.29010000 Y=0.25000000 Z=0.68850000 MULT= 4 ISPLIT= 8 -5: X=0.70990000 Y=0.75000000 Z=0.31150000 -5: X=0.79010000 Y=0.25000000 Z=0.81150000 -5: X=0.20990000 Y=0.75000000 Z=0.18850000 O NPT= 781 R0=.000100000 RMT= 1.77 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000