P LATTICE,NONEQUIV.ATOMS 6 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.259572 7.259572 25.453666 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.59500000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.40500000 K NPT= 781 R0=.000050000 RMT= 2.00000 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 -2: X=0.25000000 Y=0.25000000 Z=0.89446000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.10554000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.25797000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.74203000 Ti NPT= 781 R0=.000050000 RMT= 2.00000 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=0.75000000 Y=0.25000000 Z=0.22770000 MULT= 4 ISPLIT=15 -4: X=0.25000000 Y=0.75000000 Z=0.77230000 -4: X=0.25000000 Y=0.75000000 Z=0.22770000 -4: X=0.75000000 Y=0.25000000 Z=0.77230000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.25000000 Y=0.25000000 Z=0.38970000 MULT= 2 ISPLIT=15 -5: X=0.75000000 Y=0.75000000 Z=0.61030000 O NPT= 781 R0=.000100000 RMT= 2.00000 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=0.25000000 Y=0.25000000 Z=0.06810000 MULT= 2 ISPLIT=15 -6: X=0.75000000 Y=0.75000000 Z=0.93190000 O NPT= 781 R0=.000100000 RMT= 2.00000 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000