P LATTICE,NONEQUIV.ATOMS 12 26 Pmc21 MODE OF CALC=RELA unit=bohr 17.350332 9.084858 18.633456 90.000000 90.000000 90.000000 ATOM -1: X=0.50000000 Y=0.53450000 Z=0.00210000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.46550000 Z=0.50210000 Ti NPT= 781 R0=.000050000 RMT= 1.68 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.17990000 Z=0.00200000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.82010000 Z=0.50200000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.35190000 Y=0.35960000 Z=0.36660000 MULT= 4 ISPLIT= 8 -3: X=0.64810000 Y=0.64040000 Z=0.86660000 -3: X=0.64810000 Y=0.35960000 Z=0.36660000 -3: X=0.35190000 Y=0.64040000 Z=0.86660000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -4: X=0.35430000 Y=0.64520000 Z=0.13570000 MULT= 4 ISPLIT= 8 -4: X=0.64570000 Y=0.35480000 Z=0.63570000 -4: X=0.64570000 Y=0.64520000 Z=0.13570000 -4: X=0.35430000 Y=0.35480000 Z=0.63570000 O NPT= 781 R0=.000100000 RMT= 1.52 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 -5: X=0.00000000 Y=0.02590000 Z=0.71650000 MULT= 2 ISPLIT= 8 -5: X=0.00000000 Y=0.97410000 Z=0.21650000 Ti NPT= 781 R0=.000050000 RMT= 1.68 Z: 22.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -6: X=0.00000000 Y=0.15000000 Z=0.55460000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.85000000 Z=0.05460000 O NPT= 781 R0=.000100000 RMT= 1.52 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -7: X=0.14720000 Y=0.74980000 Z=0.31640000 MULT= 4 ISPLIT= 8 -7: X=0.85280000 Y=0.25020000 Z=0.81640000 -7: X=0.85280000 Y=0.74980000 Z=0.31640000 -7: X=0.14720000 Y=0.25020000 Z=0.81640000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.14910000 Y=0.25980000 Z=0.18480000 MULT= 4 ISPLIT= 8 -8: X=0.85090000 Y=0.74020000 Z=0.68480000 -8: X=0.85090000 Y=0.25980000 Z=0.18480000 -8: X=0.14910000 Y=0.74020000 Z=0.68480000 O NPT= 781 R0=.000100000 RMT= 1.52 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=0.25000000 Y=0.50430000 Z=0.25000000 MULT= 4 ISPLIT= 8 -9: X=0.75000000 Y=0.49570000 Z=0.75000000 -9: X=0.75000000 Y=0.50430000 Z=0.25000000 -9: X=0.25000000 Y=0.49570000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -10: X=0.50000000 Y=0.00680000 Z=0.24560000 MULT= 2 ISPLIT= 8 -10: X=0.50000000 Y=0.99320000 Z=0.74560000 Na NPT= 781 R0=.000100000 RMT= 2.09 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -11: X=0.25100000 Y=0.00360000 Z=0.49390000 MULT= 4 ISPLIT= 8 -11: X=0.74900000 Y=0.99640000 Z=0.99390000 -11: X=0.74900000 Y=0.00360000 Z=0.49390000 -11: X=0.25100000 Y=0.99640000 Z=0.99390000 Na NPT= 781 R0=.000100000 RMT= 2.09 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.59610000 Z=0.49600000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.40390000 Z=0.99600000 Na NPT= 781 R0=.000100000 RMT= 2.09 Z: 11.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000