P LATTICE,NONEQUIV.ATOMS 4 62 Pnma MODE OF CALC=RELA unit=bohr 12.059287 15.597800 11.448150 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.50000000 Z=0.50000000 -1: X=0.00000000 Y=0.50000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 1.97 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=0.44710000 Y=0.25000000 Z=0.01400000 MULT= 4 ISPLIT= 8 -2: X=0.55290000 Y=0.75000000 Z=0.98600000 -2: X=0.94710000 Y=0.25000000 Z=0.48600000 -2: X=0.05290000 Y=0.75000000 Z=0.51400000 K NPT= 781 R0=.000050000 RMT= 2.45 Z: 19.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.51700000 Y=0.25000000 Z=0.57900000 MULT= 4 ISPLIT= 8 -3: X=0.48300000 Y=0.75000000 Z=0.42100000 -3: X=0.01700000 Y=0.25000000 Z=0.92100000 -3: X=0.98300000 Y=0.75000000 Z=0.07900000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.18300000 Y=0.03100000 Z=0.26400000 MULT= 8 ISPLIT= 8 -4: X=0.81700000 Y=0.96900000 Z=0.73600000 -4: X=0.68300000 Y=0.03100000 Z=0.23600000 -4: X=0.31700000 Y=0.96900000 Z=0.76400000 -4: X=0.31700000 Y=0.53100000 Z=0.76400000 -4: X=0.68300000 Y=0.46900000 Z=0.23600000 -4: X=0.81700000 Y=0.53100000 Z=0.73600000 -4: X=0.18300000 Y=0.46900000 Z=0.26400000 F NPT= 781 R0=.000100000 RMT= 1.78 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000