P LATTICE,NONEQUIV.ATOMS 6 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.081182 7.081182 25.087059 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.58060000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.41940000 Ag NPT= 781 R0=.000010000 RMT= 2.00000 Z: 47.00000 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=0.89080000 MULT= 2 ISPLIT=15 -2: X=0.75000000 Y=0.75000000 Z=0.10920000 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=0.27600000 MULT= 2 ISPLIT=15 -3: X=0.75000000 Y=0.75000000 Z=0.72400000 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=0.24100000 MULT= 4 ISPLIT=15 -4: X=0.25000000 Y=0.75000000 Z=0.75900000 -4: X=0.25000000 Y=0.75000000 Z=0.24100000 -4: X=0.75000000 Y=0.25000000 Z=0.75900000 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=0.07700000 MULT= 2 ISPLIT=15 -5: X=0.75000000 Y=0.75000000 Z=0.92300000 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=0.40400000 MULT= 2 ISPLIT=15 -6: X=0.75000000 Y=0.75000000 Z=0.59600000 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