P LATTICE,NONEQUIV.ATOMS 3 137 P42/nmc MODE OF CALC=RELA unit=bohr 9.996651 9.996651 13.983973 90.000000 90.000000 90.000000 ATOM -1: X=0.75000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.25000000 Y=0.75000000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.00000 Z: 39.00000 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=0.50100000 Z=0.39500000 MULT= 8 ISPLIT=15 -2: X=0.75000000 Y=0.49900000 Z=0.60500000 -2: X=0.99900000 Y=0.25000000 Z=0.89500000 -2: X=0.00100000 Y=0.75000000 Z=0.10500000 -2: X=0.25000000 Y=0.99900000 Z=0.39500000 -2: X=0.75000000 Y=0.00100000 Z=0.60500000 -2: X=0.50100000 Y=0.25000000 Z=0.89500000 -2: X=0.49900000 Y=0.75000000 Z=0.10500000 Re NPT= 781 R0=.000005000 RMT= 2.00000 Z: 75.00000 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=0.07700000 Z=0.09700000 MULT= 8 ISPLIT=15 -3: X=0.75000000 Y=0.92300000 Z=0.90300000 -3: X=0.42300000 Y=0.25000000 Z=0.59700000 -3: X=0.57700000 Y=0.75000000 Z=0.40300000 -3: X=0.25000000 Y=0.42300000 Z=0.09700000 -3: X=0.75000000 Y=0.57700000 Z=0.90300000 -3: X=0.07700000 Y=0.25000000 Z=0.59700000 -3: X=0.92300000 Y=0.75000000 Z=0.40300000 B NPT= 781 R0=.000100000 RMT= 2.00000 Z: 5.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000