P LATTICE,NONEQUIV.ATOMS 4 218 P-43n MODE OF CALC=RELA unit=bohr 24.642029 24.642029 24.642029 90.000000 90.000000 90.000000 ATOM -1: X=0.33100000 Y=0.33100000 Z=0.33100000 MULT= 8 ISPLIT= 4 -1: X=0.83100000 Y=0.16900000 Z=0.16900000 -1: X=0.33100000 Y=0.66900000 Z=0.66900000 -1: X=0.66900000 Y=0.66900000 Z=0.33100000 -1: X=0.16900000 Y=0.16900000 Z=0.83100000 -1: X=0.16900000 Y=0.83100000 Z=0.16900000 -1: X=0.66900000 Y=0.33100000 Z=0.66900000 -1: X=0.83100000 Y=0.83100000 Z=0.83100000 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 -2: X=0.06400000 Y=0.14100000 Z=0.33600000 MULT=24 ISPLIT= 8 -2: X=0.64100000 Y=0.43600000 Z=0.16400000 -2: X=0.06400000 Y=0.85900000 Z=0.66400000 -2: X=0.33600000 Y=0.06400000 Z=0.14100000 -2: X=0.93600000 Y=0.85900000 Z=0.33600000 -2: X=0.35900000 Y=0.43600000 Z=0.83600000 -2: X=0.56400000 Y=0.16400000 Z=0.35900000 -2: X=0.35900000 Y=0.56400000 Z=0.16400000 -2: X=0.93600000 Y=0.14100000 Z=0.66400000 -2: X=0.66400000 Y=0.93600000 Z=0.14100000 -2: X=0.64100000 Y=0.56400000 Z=0.83600000 -2: X=0.43600000 Y=0.83600000 Z=0.35900000 -2: X=0.33600000 Y=0.93600000 Z=0.85900000 -2: X=0.43600000 Y=0.16400000 Z=0.64100000 -2: X=0.66400000 Y=0.06400000 Z=0.85900000 -2: X=0.56400000 Y=0.83600000 Z=0.64100000 -2: X=0.16400000 Y=0.64100000 Z=0.43600000 -2: X=0.14100000 Y=0.33600000 Z=0.06400000 -2: X=0.83600000 Y=0.35900000 Z=0.43600000 -2: X=0.85900000 Y=0.66400000 Z=0.06400000 -2: X=0.16400000 Y=0.35900000 Z=0.56400000 -2: X=0.85900000 Y=0.33600000 Z=0.93600000 -2: X=0.83600000 Y=0.64100000 Z=0.56400000 -2: X=0.14100000 Y=0.66400000 Z=0.93600000 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 -3: X=0.06600000 Y=0.06600000 Z=0.06600000 MULT= 8 ISPLIT= 4 -3: X=0.56600000 Y=0.43400000 Z=0.43400000 -3: X=0.06600000 Y=0.93400000 Z=0.93400000 -3: X=0.93400000 Y=0.93400000 Z=0.06600000 -3: X=0.43400000 Y=0.43400000 Z=0.56600000 -3: X=0.43400000 Y=0.56600000 Z=0.43400000 -3: X=0.93400000 Y=0.06600000 Z=0.93400000 -3: X=0.56600000 Y=0.56600000 Z=0.56600000 Si NPT= 781 R0=.000100000 RMT= 2.29 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 -4: X=0.06100000 Y=0.42900000 Z=0.31600000 MULT=24 ISPLIT= 8 -4: X=0.92900000 Y=0.43900000 Z=0.18400000 -4: X=0.06100000 Y=0.57100000 Z=0.68400000 -4: X=0.31600000 Y=0.06100000 Z=0.42900000 -4: X=0.93900000 Y=0.57100000 Z=0.31600000 -4: X=0.07100000 Y=0.43900000 Z=0.81600000 -4: X=0.56100000 Y=0.18400000 Z=0.07100000 -4: X=0.07100000 Y=0.56100000 Z=0.18400000 -4: X=0.93900000 Y=0.42900000 Z=0.68400000 -4: X=0.68400000 Y=0.93900000 Z=0.42900000 -4: X=0.92900000 Y=0.56100000 Z=0.81600000 -4: X=0.43900000 Y=0.81600000 Z=0.07100000 -4: X=0.31600000 Y=0.93900000 Z=0.57100000 -4: X=0.43900000 Y=0.18400000 Z=0.92900000 -4: X=0.68400000 Y=0.06100000 Z=0.57100000 -4: X=0.56100000 Y=0.81600000 Z=0.92900000 -4: X=0.18400000 Y=0.92900000 Z=0.43900000 -4: X=0.42900000 Y=0.31600000 Z=0.06100000 -4: X=0.81600000 Y=0.07100000 Z=0.43900000 -4: X=0.57100000 Y=0.68400000 Z=0.06100000 -4: X=0.18400000 Y=0.07100000 Z=0.56100000 -4: X=0.57100000 Y=0.31600000 Z=0.93900000 -4: X=0.81600000 Y=0.92900000 Z=0.56100000 -4: X=0.42900000 Y=0.68400000 Z=0.93900000 Si NPT= 781 R0=.000100000 RMT= 2.29 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000