P LATTICE,NONEQUIV.ATOMS 5 92 P41212 MODE OF CALC=RELA unit=bohr 13.441622 13.441622 24.330224 90.000000 90.000000 90.000000 ATOM -1: X=0.32600000 Y=0.32600000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.17400000 Y=0.82600000 Z=0.25000000 -1: X=0.82600000 Y=0.17400000 Z=0.75000000 -1: X=0.67400000 Y=0.67400000 Z=0.50000000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068 0.7071068 0.0000000-0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.50300000 Y=0.15000000 Z=0.21500000 MULT= 8 ISPLIT= 8 -2: X=0.35000000 Y=0.00300000 Z=0.46500000 -2: X=0.00300000 Y=0.35000000 Z=0.53500000 -2: X=0.49700000 Y=0.85000000 Z=0.71500000 -2: X=0.15000000 Y=0.50300000 Z=0.78500000 -2: X=0.65000000 Y=0.99700000 Z=0.96500000 -2: X=0.99700000 Y=0.65000000 Z=0.03500000 -2: X=0.85000000 Y=0.49700000 Z=0.28500000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00400000 Y=0.14100000 Z=0.12600000 MULT= 8 ISPLIT= 8 -3: X=0.35900000 Y=0.50400000 Z=0.37600000 -3: X=0.50400000 Y=0.35900000 Z=0.62400000 -3: X=0.99600000 Y=0.85900000 Z=0.62600000 -3: X=0.14100000 Y=0.00400000 Z=0.87400000 -3: X=0.64100000 Y=0.49600000 Z=0.87600000 -3: X=0.49600000 Y=0.64100000 Z=0.12400000 -3: X=0.85900000 Y=0.99600000 Z=0.37400000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.14100000 Y=0.21000000 Z=0.32500000 MULT= 8 ISPLIT= 8 -4: X=0.29000000 Y=0.64100000 Z=0.57500000 -4: X=0.64100000 Y=0.29000000 Z=0.42500000 -4: X=0.85900000 Y=0.79000000 Z=0.82500000 -4: X=0.21000000 Y=0.14100000 Z=0.67500000 -4: X=0.71000000 Y=0.35900000 Z=0.07500000 -4: X=0.35900000 Y=0.71000000 Z=0.92500000 -4: X=0.79000000 Y=0.85900000 Z=0.17500000 Si NPT= 781 R0=.000100000 RMT= 2.07 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=0.19200000 Y=0.44500000 Z=0.18800000 MULT= 8 ISPLIT= 8 -5: X=0.05500000 Y=0.69200000 Z=0.43800000 -5: X=0.69200000 Y=0.05500000 Z=0.56200000 -5: X=0.80800000 Y=0.55500000 Z=0.68800000 -5: X=0.44500000 Y=0.19200000 Z=0.81200000 -5: X=0.94500000 Y=0.30800000 Z=0.93800000 -5: X=0.30800000 Y=0.94500000 Z=0.06200000 -5: X=0.55500000 Y=0.80800000 Z=0.31200000 Si NPT= 781 R0=.000100000 RMT= 2.07 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000