P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 20.578551 8.708614 22.324091 90.000000 90.000000 90.000000 ATOM -1: X=0.25470000 Y=0.25000000 Z=0.30970000 MULT= 4 ISPLIT= 8 -1: X=0.74530000 Y=0.75000000 Z=0.69030000 -1: X=0.75470000 Y=0.25000000 Z=0.19030000 -1: X=0.24530000 Y=0.75000000 Z=0.80970000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.06010000 Y=0.25000000 Z=0.58660000 MULT= 4 ISPLIT= 8 -2: X=0.93990000 Y=0.75000000 Z=0.41340000 -2: X=0.56010000 Y=0.25000000 Z=0.91340000 -2: X=0.43990000 Y=0.75000000 Z=0.08660000 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=0.06270000 Y=0.25000000 Z=0.04930000 MULT= 4 ISPLIT= 8 -3: X=0.93730000 Y=0.75000000 Z=0.95070000 -3: X=0.56270000 Y=0.25000000 Z=0.45070000 -3: X=0.43730000 Y=0.75000000 Z=0.54930000 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 -4: X=0.48010000 Y=0.25000000 Z=0.68750000 MULT= 4 ISPLIT= 8 -4: X=0.51990000 Y=0.75000000 Z=0.31250000 -4: X=0.98010000 Y=0.25000000 Z=0.81250000 -4: X=0.01990000 Y=0.75000000 Z=0.18750000 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 -5: X=0.31550000 Y=0.25000000 Z=0.01926000 MULT= 4 ISPLIT= 8 -5: X=0.68450000 Y=0.75000000 Z=0.98074000 -5: X=0.81550000 Y=0.25000000 Z=0.48074000 -5: X=0.18450000 Y=0.75000000 Z=0.51926000 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