P LATTICE,NONEQUIV.ATOMS 9 58 Pnnm MODE OF CALC=RELA unit=bohr 18.872695 27.251741 13.020213 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.33 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 -2: X=0.02618000 Y=0.73482000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.97382000 Y=0.26518000 Z=0.00000000 -2: X=0.47382000 Y=0.23482000 Z=0.50000000 -2: X=0.52618000 Y=0.76518000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 2.33 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 -3: X=0.26130000 Y=0.13552000 Z=0.28573000 MULT= 8 ISPLIT= 8 -3: X=0.73870000 Y=0.86448000 Z=0.71427000 -3: X=0.26130000 Y=0.13552000 Z=0.71427000 -3: X=0.73870000 Y=0.86448000 Z=0.28573000 -3: X=0.23870000 Y=0.63552000 Z=0.78573000 -3: X=0.76130000 Y=0.36448000 Z=0.21427000 -3: X=0.23870000 Y=0.63552000 Z=0.21427000 -3: X=0.76130000 Y=0.36448000 Z=0.78573000 Ti NPT= 781 R0=.000050000 RMT= 2.33 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=0.25958000 Y=0.50768000 Z=0.00000000 MULT= 4 ISPLIT= 8 -4: X=0.74042000 Y=0.49232000 Z=0.00000000 -4: X=0.24042000 Y=0.00768000 Z=0.50000000 -4: X=0.75958000 Y=0.99232000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.24995000 Y=0.01710000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.75005000 Y=0.98290000 Z=0.00000000 -5: X=0.25005000 Y=0.51710000 Z=0.50000000 -5: X=0.74995000 Y=0.48290000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23742000 Y=0.24973000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.76258000 Y=0.75027000 Z=0.00000000 -6: X=0.26258000 Y=0.74973000 Z=0.50000000 -6: X=0.73742000 Y=0.25027000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.73746000 Y=0.23219000 Z=0.00000000 MULT= 4 ISPLIT= 8 -7: X=0.26254000 Y=0.76781000 Z=0.00000000 -7: X=0.76254000 Y=0.73219000 Z=0.50000000 -7: X=0.23746000 Y=0.26781000 Z=0.50000000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00311000 Y=0.13355000 Z=0.24670000 MULT= 8 ISPLIT= 8 -8: X=0.99689000 Y=0.86645000 Z=0.75330000 -8: X=0.00311000 Y=0.13355000 Z=0.75330000 -8: X=0.99689000 Y=0.86645000 Z=0.24670000 -8: X=0.49689000 Y=0.63355000 Z=0.74670000 -8: X=0.50311000 Y=0.36645000 Z=0.25330000 -8: X=0.49689000 Y=0.63355000 Z=0.25330000 -8: X=0.50311000 Y=0.36645000 Z=0.74670000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.49561000 Y=0.12467000 Z=0.24884000 MULT= 8 ISPLIT= 8 -9: X=0.50439000 Y=0.87533000 Z=0.75116000 -9: X=0.49561000 Y=0.12467000 Z=0.75116000 -9: X=0.50439000 Y=0.87533000 Z=0.24884000 -9: X=0.00439000 Y=0.62467000 Z=0.74884000 -9: X=0.99561000 Y=0.37533000 Z=0.25116000 -9: X=0.00439000 Y=0.62467000 Z=0.25116000 -9: X=0.99561000 Y=0.37533000 Z=0.74884000 Cl NPT= 781 R0=.000100000 RMT= 2.10 Z: 17.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000