P LATTICE,NONEQUIV.ATOMS 3 131 P42/mmc MODE OF CALC=RELA unit=bohr 14.779548 14.779548 10.693960 90.000000 90.000000 90.000000 ATOM -1: X=0.25250000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.74750000 Y=0.00000000 Z=0.50000000 -1: X=0.00000000 Y=0.25250000 Z=0.00000000 -1: X=0.00000000 Y=0.74750000 Z=0.00000000 Pd NPT= 781 R0=.000010000 RMT= 2.44 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.21640000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.78360000 Y=0.00000000 Z=0.00000000 -2: X=0.00000000 Y=0.21640000 Z=0.50000000 -2: X=0.00000000 Y=0.78360000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.44 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24350000 Y=0.50000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.75650000 Y=0.50000000 Z=0.00000000 -3: X=0.50000000 Y=0.24350000 Z=0.50000000 -3: X=0.50000000 Y=0.75650000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000