P LATTICE,NONEQUIV.ATOMS 4 198 P213 MODE OF CALC=RELA unit=bohr 13.360364 13.360364 13.360364 90.000000 90.000000 90.000000 ATOM -1: X=0.29800000 Y=0.29800000 Z=0.29800000 MULT= 4 ISPLIT= 4 -1: X=0.20200000 Y=0.70200000 Z=0.79800000 -1: X=0.79800000 Y=0.20200000 Z=0.70200000 -1: X=0.70200000 Y=0.79800000 Z=0.20200000 Si NPT= 781 R0=.000100000 RMT= 1.40 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 -2: X=0.03200000 Y=0.03200000 Z=0.03200000 MULT= 4 ISPLIT= 4 -2: X=0.46800000 Y=0.96800000 Z=0.53200000 -2: X=0.53200000 Y=0.46800000 Z=0.96800000 -2: X=0.96800000 Y=0.53200000 Z=0.46800000 Si NPT= 781 R0=.000100000 RMT= 1.40 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 -3: X=0.16400000 Y=0.16400000 Z=0.16400000 MULT= 4 ISPLIT= 4 -3: X=0.33600000 Y=0.83600000 Z=0.66400000 -3: X=0.66400000 Y=0.33600000 Z=0.83600000 -3: X=0.83600000 Y=0.66400000 Z=0.33600000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.4082483 0.5773503 -0.7071068 0.4082483 0.5773503 0.0000000-0.8164966 0.5773503 ATOM -4: X=0.16900000 Y=0.47800000 Z=0.36600000 MULT=12 ISPLIT= 8 -4: X=0.33100000 Y=0.52200000 Z=0.86600000 -4: X=0.66900000 Y=0.02200000 Z=0.63400000 -4: X=0.36600000 Y=0.16900000 Z=0.47800000 -4: X=0.83100000 Y=0.97800000 Z=0.13400000 -4: X=0.13400000 Y=0.83100000 Z=0.97800000 -4: X=0.86600000 Y=0.33100000 Z=0.52200000 -4: X=0.63400000 Y=0.66900000 Z=0.02200000 -4: X=0.47800000 Y=0.36600000 Z=0.16900000 -4: X=0.02200000 Y=0.63400000 Z=0.66900000 -4: X=0.97800000 Y=0.13400000 Z=0.83100000 -4: X=0.52200000 Y=0.86600000 Z=0.33100000 O NPT= 781 R0=.000100000 RMT= 1.63 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000