P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 37.983495 16.784548 8.719196 90.000000 90.000000 90.000000 ATOM -1: X=0.05130000 Y=0.25000000 Z=0.66690000 MULT= 4 ISPLIT= 8 -1: X=0.94870000 Y=0.75000000 Z=0.33310000 -1: X=0.55130000 Y=0.25000000 Z=0.83310000 -1: X=0.44870000 Y=0.75000000 Z=0.16690000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.34418000 Y=0.25000000 Z=0.74330000 MULT= 4 ISPLIT= 8 -2: X=0.65582000 Y=0.75000000 Z=0.25670000 -2: X=0.84418000 Y=0.25000000 Z=0.75670000 -2: X=0.15582000 Y=0.75000000 Z=0.24330000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.06565000 Y=0.02010000 Z=0.14990000 MULT= 8 ISPLIT= 8 -3: X=0.93435000 Y=0.97990000 Z=0.85010000 -3: X=0.56565000 Y=0.02010000 Z=0.35010000 -3: X=0.43435000 Y=0.97990000 Z=0.64990000 -3: X=0.43435000 Y=0.52010000 Z=0.64990000 -3: X=0.56565000 Y=0.47990000 Z=0.35010000 -3: X=0.93435000 Y=0.52010000 Z=0.85010000 -3: X=0.06565000 Y=0.47990000 Z=0.14990000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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 -4: X=0.15783000 Y=0.02280000 Z=0.59990000 MULT= 8 ISPLIT= 8 -4: X=0.84217000 Y=0.97720000 Z=0.40010000 -4: X=0.65783000 Y=0.02280000 Z=0.90010000 -4: X=0.34217000 Y=0.97720000 Z=0.09990000 -4: X=0.34217000 Y=0.52280000 Z=0.09990000 -4: X=0.65783000 Y=0.47720000 Z=0.90010000 -4: X=0.84217000 Y=0.52280000 Z=0.40010000 -4: X=0.15783000 Y=0.47720000 Z=0.59990000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.23676000 Y=0.25000000 Z=0.35100000 MULT= 4 ISPLIT= 8 -5: X=0.76324000 Y=0.75000000 Z=0.64900000 -5: X=0.73676000 Y=0.25000000 Z=0.14900000 -5: X=0.26324000 Y=0.75000000 Z=0.85100000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.46635000 Y=0.25000000 Z=0.34170000 MULT= 4 ISPLIT= 8 -6: X=0.53365000 Y=0.75000000 Z=0.65830000 -6: X=0.96635000 Y=0.25000000 Z=0.15830000 -6: X=0.03365000 Y=0.75000000 Z=0.84170000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000