P LATTICE,NONEQUIV.ATOMS 7 128 P4/mnc MODE OF CALC=RELA unit=bohr 14.685062 14.685062 21.977515 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 -2: X=0.50000000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.50000000 Z=0.50000000 Ti NPT= 781 R0=.000050000 RMT= 1.85 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=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT=-2 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 K NPT= 781 R0=.000050000 RMT= 2.36 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21930000 Y=0.71930000 Z=0.25000000 MULT= 8 ISPLIT= 8 -4: X=0.78070000 Y=0.28070000 Z=0.75000000 -4: X=0.28070000 Y=0.21930000 Z=0.25000000 -4: X=0.71930000 Y=0.78070000 Z=0.75000000 -4: X=0.28070000 Y=0.21930000 Z=0.75000000 -4: X=0.71930000 Y=0.78070000 Z=0.25000000 -4: X=0.78070000 Y=0.28070000 Z=0.25000000 -4: X=0.21930000 Y=0.71930000 Z=0.75000000 K NPT= 781 R0=.000050000 RMT= 2.36 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.16510000 MULT= 4 ISPLIT=-2 -5: X=0.00000000 Y=0.00000000 Z=0.83490000 -5: X=0.50000000 Y=0.50000000 Z=0.66510000 -5: X=0.50000000 Y=0.50000000 Z=0.33490000 F NPT= 781 R0=.000100000 RMT= 1.76 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.24890000 Y=0.06370000 Z=0.00000000 MULT= 8 ISPLIT= 8 -6: X=0.75110000 Y=0.93630000 Z=0.00000000 -6: X=0.93630000 Y=0.24890000 Z=0.00000000 -6: X=0.06370000 Y=0.75110000 Z=0.00000000 -6: X=0.25110000 Y=0.56370000 Z=0.50000000 -6: X=0.74890000 Y=0.43630000 Z=0.50000000 -6: X=0.43630000 Y=0.25110000 Z=0.50000000 -6: X=0.56370000 Y=0.74890000 Z=0.50000000 F NPT= 781 R0=.000100000 RMT= 1.76 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.03900000 Y=0.32350000 Z=0.38530000 MULT=16 ISPLIT= 8 -7: X=0.96100000 Y=0.67650000 Z=0.61470000 -7: X=0.67650000 Y=0.03900000 Z=0.38530000 -7: X=0.32350000 Y=0.96100000 Z=0.61470000 -7: X=0.46100000 Y=0.82350000 Z=0.88530000 -7: X=0.53900000 Y=0.17650000 Z=0.11470000 -7: X=0.96100000 Y=0.67650000 Z=0.38530000 -7: X=0.03900000 Y=0.32350000 Z=0.61470000 -7: X=0.17650000 Y=0.46100000 Z=0.88530000 -7: X=0.82350000 Y=0.53900000 Z=0.11470000 -7: X=0.32350000 Y=0.96100000 Z=0.38530000 -7: X=0.67650000 Y=0.03900000 Z=0.61470000 -7: X=0.53900000 Y=0.17650000 Z=0.88530000 -7: X=0.46100000 Y=0.82350000 Z=0.11470000 -7: X=0.82350000 Y=0.53900000 Z=0.88530000 -7: X=0.17650000 Y=0.46100000 Z=0.11470000 F NPT= 781 R0=.000100000 RMT= 1.76 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000