P LATTICE,NONEQUIV.ATOMS 5 205 Pa-3 MODE OF CALC=RELA unit=bohr 24.649399 24.649399 24.649399 90.000000 90.000000 90.000000 ATOM -1: X=0.18527000 Y=0.45691000 Z=0.27430000 MULT=24 ISPLIT= 8 -1: X=0.81473000 Y=0.54309000 Z=0.72570000 -1: X=0.31473000 Y=0.54309000 Z=0.77430000 -1: X=0.68527000 Y=0.45691000 Z=0.22570000 -1: X=0.68527000 Y=0.04309000 Z=0.72570000 -1: X=0.31473000 Y=0.95691000 Z=0.27430000 -1: X=0.27430000 Y=0.18527000 Z=0.45691000 -1: X=0.72570000 Y=0.81473000 Z=0.54309000 -1: X=0.81473000 Y=0.95691000 Z=0.22570000 -1: X=0.18527000 Y=0.04309000 Z=0.77430000 -1: X=0.22570000 Y=0.81473000 Z=0.95691000 -1: X=0.77430000 Y=0.18527000 Z=0.04309000 -1: X=0.77430000 Y=0.31473000 Z=0.54309000 -1: X=0.22570000 Y=0.68527000 Z=0.45691000 -1: X=0.72570000 Y=0.68527000 Z=0.04309000 -1: X=0.27430000 Y=0.31473000 Z=0.95691000 -1: X=0.45691000 Y=0.27430000 Z=0.18527000 -1: X=0.54309000 Y=0.72570000 Z=0.81473000 -1: X=0.04309000 Y=0.72570000 Z=0.68527000 -1: X=0.95691000 Y=0.27430000 Z=0.31473000 -1: X=0.95691000 Y=0.22570000 Z=0.81473000 -1: X=0.04309000 Y=0.77430000 Z=0.18527000 -1: X=0.54309000 Y=0.77430000 Z=0.31473000 -1: X=0.45691000 Y=0.22570000 Z=0.68527000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 4 ISPLIT= 4 -2: X=0.00000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.00000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.00000000 Rb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 37.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 4 -3: X=0.50000000 Y=0.00000000 Z=0.50000000 -3: X=0.50000000 Y=0.50000000 Z=0.00000000 -3: X=0.00000000 Y=0.50000000 Z=0.50000000 Na NPT= 781 R0=.000100000 RMT= 2.50000 Z: 11.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.19896000 Y=0.19896000 Z=0.19896000 MULT= 8 ISPLIT= 4 -4: X=0.80104000 Y=0.80104000 Z=0.80104000 -4: X=0.30104000 Y=0.80104000 Z=0.69896000 -4: X=0.69896000 Y=0.19896000 Z=0.30104000 -4: X=0.69896000 Y=0.30104000 Z=0.80104000 -4: X=0.30104000 Y=0.69896000 Z=0.19896000 -4: X=0.80104000 Y=0.69896000 Z=0.30104000 -4: X=0.19896000 Y=0.30104000 Z=0.69896000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -5: X=0.06147000 Y=0.20260000 Z=0.07746000 MULT=24 ISPLIT= 8 -5: X=0.93853000 Y=0.79740000 Z=0.92254000 -5: X=0.43853000 Y=0.79740000 Z=0.57746000 -5: X=0.56147000 Y=0.20260000 Z=0.42254000 -5: X=0.56147000 Y=0.29740000 Z=0.92254000 -5: X=0.43853000 Y=0.70260000 Z=0.07746000 -5: X=0.07746000 Y=0.06147000 Z=0.20260000 -5: X=0.92254000 Y=0.93853000 Z=0.79740000 -5: X=0.93853000 Y=0.70260000 Z=0.42254000 -5: X=0.06147000 Y=0.29740000 Z=0.57746000 -5: X=0.42254000 Y=0.93853000 Z=0.70260000 -5: X=0.57746000 Y=0.06147000 Z=0.29740000 -5: X=0.57746000 Y=0.43853000 Z=0.79740000 -5: X=0.42254000 Y=0.56147000 Z=0.20260000 -5: X=0.92254000 Y=0.56147000 Z=0.29740000 -5: X=0.07746000 Y=0.43853000 Z=0.70260000 -5: X=0.20260000 Y=0.07746000 Z=0.06147000 -5: X=0.79740000 Y=0.92254000 Z=0.93853000 -5: X=0.29740000 Y=0.92254000 Z=0.56147000 -5: X=0.70260000 Y=0.07746000 Z=0.43853000 -5: X=0.70260000 Y=0.42254000 Z=0.93853000 -5: X=0.29740000 Y=0.57746000 Z=0.06147000 -5: X=0.79740000 Y=0.57746000 Z=0.43853000 -5: X=0.20260000 Y=0.42254000 Z=0.56147000 Si NPT= 781 R0=.000100000 RMT= 2.25 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000