P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.277405 7.945543 14.494388 90.000000 90.000000 90.000000 ATOM -1: X=0.00300000 Y=0.25000000 Z=0.68360000 MULT= 4 ISPLIT=15 -1: X=0.99700000 Y=0.75000000 Z=0.31640000 -1: X=0.50300000 Y=0.25000000 Z=0.81640000 -1: X=0.49700000 Y=0.75000000 Z=0.18360000 U NPT= 781 R0=.000005000 RMT= 2.00000 Z: 92.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15430000 Y=0.25000000 Z=0.06190000 MULT= 4 ISPLIT=15 -2: X=0.84570000 Y=0.75000000 Z=0.93810000 -2: X=0.65430000 Y=0.25000000 Z=0.43810000 -2: X=0.34570000 Y=0.75000000 Z=0.56190000 Pd NPT= 781 R0=.000010000 RMT= 2.00000 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.27150000 Y=0.25000000 Z=0.38800000 MULT= 4 ISPLIT=15 -3: X=0.72850000 Y=0.75000000 Z=0.61200000 -3: X=0.77150000 Y=0.25000000 Z=0.11200000 -3: X=0.22850000 Y=0.75000000 Z=0.88800000 Si NPT= 781 R0=.000100000 RMT= 2.00000 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000