P LATTICE,NONEQUIV.ATOMS 5 55 Pbam MODE OF CALC=RELA unit=bohr 14.399902 28.239689 8.354479 90.000000 90.000000 90.000000 ATOM -1: X=0.24941000 Y=0.46570000 Z=0.50000000 MULT= 4 ISPLIT=15 -1: X=0.75059000 Y=0.53430000 Z=0.50000000 -1: X=0.25059000 Y=0.96570000 Z=0.50000000 -1: X=0.74941000 Y=0.03430000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11132000 Y=0.21725000 Z=0.50000000 MULT= 4 ISPLIT=15 -2: X=0.88868000 Y=0.78275000 Z=0.50000000 -2: X=0.38868000 Y=0.71725000 Z=0.50000000 -2: X=0.61132000 Y=0.28275000 Z=0.50000000 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.43479000 Y=0.12381000 Z=0.00000000 MULT= 4 ISPLIT=15 -3: X=0.56521000 Y=0.87619000 Z=0.00000000 -3: X=0.06521000 Y=0.62381000 Z=0.00000000 -3: X=0.93479000 Y=0.37619000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.00000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.05200000 Y=0.07530000 Z=0.00000000 MULT= 4 ISPLIT=15 -4: X=0.94800000 Y=0.92470000 Z=0.00000000 -4: X=0.44800000 Y=0.57530000 Z=0.00000000 -4: X=0.55200000 Y=0.42470000 Z=0.00000000 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 ATOM -5: X=0.32050000 Y=0.31580000 Z=0.00000000 MULT= 4 ISPLIT=15 -5: X=0.67950000 Y=0.68420000 Z=0.00000000 -5: X=0.17950000 Y=0.81580000 Z=0.00000000 -5: X=0.82050000 Y=0.18420000 Z=0.00000000 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