P LATTICE,NONEQUIV.ATOMS 6 113 P-421m MODE OF CALC=RELA unit=bohr 14.460184 14.460184 9.373042 90.000000 90.000000 90.000000 ATOM -1: X=0.17020000 Y=0.67020000 Z=0.50340000 MULT= 4 ISPLIT= 8 -1: X=0.67020000 Y=0.82980000 Z=0.49660000 -1: X=0.82980000 Y=0.32980000 Z=0.50340000 -1: X=0.32980000 Y=0.17020000 Z=0.49660000 Y NPT= 781 R0=.000010000 RMT= 2.39 Z: 39.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT=-2 -2: X=0.50000000 Y=0.50000000 Z=0.00000000 Si NPT= 781 R0=.000100000 RMT= 1.44 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 -3: X=0.64500000 Y=0.14500000 Z=0.94590000 MULT= 4 ISPLIT= 8 -3: X=0.14500000 Y=0.35500000 Z=0.05410000 -3: X=0.35500000 Y=0.85500000 Z=0.94590000 -3: X=0.85500000 Y=0.64500000 Z=0.05410000 Si NPT= 781 R0=.000100000 RMT= 1.44 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.18050000 MULT= 2 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.81950000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.63150000 Y=0.13150000 Z=0.27800000 MULT= 4 ISPLIT= 8 -5: X=0.13150000 Y=0.36850000 Z=0.72200000 -5: X=0.36850000 Y=0.86850000 Z=0.27800000 -5: X=0.86850000 Y=0.63150000 Z=0.72200000 O NPT= 781 R0=.000100000 RMT= 1.67 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.07580000 Y=0.16820000 Z=0.20510000 MULT= 8 ISPLIT= 8 -6: X=0.16820000 Y=0.92420000 Z=0.79490000 -6: X=0.57580000 Y=0.33180000 Z=0.79490000 -6: X=0.92420000 Y=0.83180000 Z=0.20510000 -6: X=0.33180000 Y=0.42420000 Z=0.20510000 -6: X=0.83180000 Y=0.07580000 Z=0.79490000 -6: X=0.42420000 Y=0.66820000 Z=0.79490000 -6: X=0.66820000 Y=0.57580000 Z=0.20510000 N NPT= 781 R0=.000100000 RMT= 1.67 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000