P LATTICE,NONEQUIV.ATOMS 5 218 P-43n MODE OF CALC=RELA unit=bohr 16.048499 16.048499 16.048499 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT=-2 -1: X=0.50000000 Y=0.25000000 Z=0.00000000 -1: X=0.75000000 Y=0.00000000 Z=0.50000000 -1: X=0.50000000 Y=0.75000000 Z=0.00000000 -1: X=0.00000000 Y=0.50000000 Z=0.25000000 -1: X=0.00000000 Y=0.50000000 Z=0.75000000 Be NPT= 781 R0=.000100000 RMT= 1.44 Z: 4.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.25000000 Y=0.50000000 Z=0.00000000 MULT= 6 ISPLIT=-2 -2: X=0.00000000 Y=0.25000000 Z=0.50000000 -2: X=0.75000000 Y=0.50000000 Z=0.00000000 -2: X=0.00000000 Y=0.75000000 Z=0.50000000 -2: X=0.50000000 Y=0.00000000 Z=0.25000000 -2: X=0.50000000 Y=0.00000000 Z=0.75000000 Si NPT= 781 R0=.000100000 RMT= 1.39 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.14180000 Y=0.14700000 Z=0.43190000 MULT=24 ISPLIT= 8 -3: X=0.64700000 Y=0.35820000 Z=0.06810000 -3: X=0.14180000 Y=0.85300000 Z=0.56810000 -3: X=0.43190000 Y=0.14180000 Z=0.14700000 -3: X=0.85820000 Y=0.85300000 Z=0.43190000 -3: X=0.35300000 Y=0.35820000 Z=0.93190000 -3: X=0.64180000 Y=0.06810000 Z=0.35300000 -3: X=0.35300000 Y=0.64180000 Z=0.06810000 -3: X=0.85820000 Y=0.14700000 Z=0.56810000 -3: X=0.56810000 Y=0.85820000 Z=0.14700000 -3: X=0.64700000 Y=0.64180000 Z=0.93190000 -3: X=0.35820000 Y=0.93190000 Z=0.35300000 -3: X=0.43190000 Y=0.85820000 Z=0.85300000 -3: X=0.35820000 Y=0.06810000 Z=0.64700000 -3: X=0.56810000 Y=0.14180000 Z=0.85300000 -3: X=0.64180000 Y=0.93190000 Z=0.64700000 -3: X=0.06810000 Y=0.64700000 Z=0.35820000 -3: X=0.14700000 Y=0.43190000 Z=0.14180000 -3: X=0.93190000 Y=0.35300000 Z=0.35820000 -3: X=0.85300000 Y=0.56810000 Z=0.14180000 -3: X=0.06810000 Y=0.35300000 Z=0.64180000 -3: X=0.85300000 Y=0.43190000 Z=0.85820000 -3: X=0.93190000 Y=0.64700000 Z=0.64180000 -3: X=0.14700000 Y=0.56810000 Z=0.85820000 O NPT= 781 R0=.000100000 RMT= 1.61 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.17610000 Y=0.17610000 Z=0.17610000 MULT= 8 ISPLIT= 4 -4: X=0.67610000 Y=0.32390000 Z=0.32390000 -4: X=0.17610000 Y=0.82390000 Z=0.82390000 -4: X=0.82390000 Y=0.82390000 Z=0.17610000 -4: X=0.32390000 Y=0.32390000 Z=0.67610000 -4: X=0.32390000 Y=0.67610000 Z=0.32390000 -4: X=0.82390000 Y=0.17610000 Z=0.82390000 -4: X=0.67610000 Y=0.67610000 Z=0.67610000 Cd NPT= 781 R0=.000010000 RMT= 2.23 Z: 48.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM 5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 2 5: X=0.50000000 Y=0.50000000 Z=0.50000000 Se NPT= 781 R0=.000050000 RMT= 2.37 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000