P LATTICE,NONEQUIV.ATOMS 4 129 P4/nmm MODE OF CALC=RELA unit=bohr 7.667942 7.667942 15.347978 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.65330000 MULT= 2 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.34670000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 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=0.08330000 MULT= 2 ISPLIT=-2 -2: X=0.75000000 Y=0.75000000 Z=0.91670000 Hf NPT= 781 R0=.000005000 RMT= 1.95 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.75000000 Y=0.25000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -3: X=0.25000000 Y=0.75000000 Z=0.00000000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.25000000 Y=0.25000000 Z=0.31600000 MULT= 2 ISPLIT=-2 -4: X=0.75000000 Y=0.75000000 Z=0.68400000 N NPT= 781 R0=.000100000 RMT= 1.60 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000