P LATTICE,NONEQUIV.ATOMS 9 62 Pnma MODE OF CALC=RELA unit=bohr 39.962039 7.562684 21.306662 90.000000 90.000000 90.000000 ATOM -1: X=0.10860000 Y=0.25000000 Z=0.31830000 MULT= 4 ISPLIT=15 -1: X=0.89140000 Y=0.75000000 Z=0.68170000 -1: X=0.60860000 Y=0.25000000 Z=0.18170000 -1: X=0.39140000 Y=0.75000000 Z=0.81830000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.15930000 Y=0.25000000 Z=0.02880000 MULT= 4 ISPLIT=15 -2: X=0.84070000 Y=0.75000000 Z=0.97120000 -2: X=0.65930000 Y=0.25000000 Z=0.47120000 -2: X=0.34070000 Y=0.75000000 Z=0.52880000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.26840000 Y=0.25000000 Z=0.73960000 MULT= 4 ISPLIT=15 -3: X=0.73160000 Y=0.75000000 Z=0.26040000 -3: X=0.76840000 Y=0.25000000 Z=0.76040000 -3: X=0.23160000 Y=0.75000000 Z=0.23960000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.47220000 Y=0.25000000 Z=0.37790000 MULT= 4 ISPLIT=15 -4: X=0.52780000 Y=0.75000000 Z=0.62210000 -4: X=0.97220000 Y=0.25000000 Z=0.12210000 -4: X=0.02780000 Y=0.75000000 Z=0.87790000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.35940000 Y=0.25000000 Z=0.06210000 MULT= 4 ISPLIT=15 -5: X=0.64060000 Y=0.75000000 Z=0.93790000 -5: X=0.85940000 Y=0.25000000 Z=0.43790000 -5: X=0.14060000 Y=0.75000000 Z=0.56210000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00750000 Y=0.25000000 Z=0.61130000 MULT= 4 ISPLIT=15 -6: X=0.99250000 Y=0.75000000 Z=0.38870000 -6: X=0.50750000 Y=0.25000000 Z=0.88870000 -6: X=0.49250000 Y=0.75000000 Z=0.11130000 Lu NPT= 781 R0=.000010000 RMT= 2.00000 Z: 71.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.42360000 Y=0.25000000 Z=0.63620000 MULT= 4 ISPLIT=15 -7: X=0.57640000 Y=0.75000000 Z=0.36380000 -7: X=0.92360000 Y=0.25000000 Z=0.86380000 -7: X=0.07640000 Y=0.75000000 Z=0.13620000 Ag NPT= 781 R0=.000010000 RMT= 2.00000 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 -8: X=0.23700000 Y=0.25000000 Z=0.45710000 MULT= 4 ISPLIT=15 -8: X=0.76300000 Y=0.75000000 Z=0.54290000 -8: X=0.73700000 Y=0.25000000 Z=0.04290000 -8: X=0.26300000 Y=0.75000000 Z=0.95710000 Te NPT= 781 R0=.000010000 RMT= 2.00000 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 -9: X=0.12680000 Y=0.25000000 Z=0.76770000 MULT= 4 ISPLIT=15 -9: X=0.87320000 Y=0.75000000 Z=0.23230000 -9: X=0.62680000 Y=0.25000000 Z=0.73230000 -9: X=0.37320000 Y=0.75000000 Z=0.26770000 Te NPT= 781 R0=.000010000 RMT= 2.00000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000