P LATTICE,NONEQUIV.ATOMS 21 6 Pm MODE OF CALC=RELA unit=bohr 13.267767 13.267767 17.196508 90.000000 90.000000120.000000 ATOM -1: X=0.79630000 Y=0.33330000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.79630000 Y=0.33330000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.32 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.12970000 Y=0.00000000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.12970000 Y=0.00000000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.32 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46290000 Y=0.66660000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.46290000 Y=0.66660000 Z=0.75000000 Y NPT= 781 R0=.000010000 RMT= 2.32 Z: 39.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.06460000 Y=0.26830000 Z=0.00000000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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=0.79630000 Y=0.73130000 Z=0.00000000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -6: X=0.52800000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -7: X=0.73100000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -8: X=0.19430000 Y=0.73130000 Z=0.50000000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -9: X=0.46230000 Y=0.26830000 Z=0.50000000 MULT= 1 ISPLIT= 8 Si NPT= 781 R0=.000100000 RMT= 1.41 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 -10: X=0.14460000 Y=0.34830000 Z=0.16800000 MULT= 2 ISPLIT= 8 -10: X=0.14460000 Y=0.34830000 Z=0.83200000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -11: X=0.79630000 Y=0.65130000 Z=0.16800000 MULT= 2 ISPLIT= 8 -11: X=0.79630000 Y=0.65130000 Z=0.83200000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -12: X=0.44800000 Y=0.00000000 Z=0.16800000 MULT= 2 ISPLIT= 8 -12: X=0.44800000 Y=0.00000000 Z=0.83200000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -13: X=0.81100000 Y=0.00000000 Z=0.33200000 MULT= 2 ISPLIT= 8 -13: X=0.81100000 Y=0.00000000 Z=0.66800000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -14: X=0.11430000 Y=0.65130000 Z=0.33200000 MULT= 2 ISPLIT= 8 -14: X=0.11430000 Y=0.65130000 Z=0.66800000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -15: X=0.46230000 Y=0.34830000 Z=0.33200000 MULT= 2 ISPLIT= 8 -15: X=0.46230000 Y=0.34830000 Z=0.66800000 O NPT= 781 R0=.000100000 RMT= 1.64 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 -16: X=0.59260000 Y=0.79630000 Z=0.00000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.79630000 Y=0.20330000 Z=0.00000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.25900000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.66630000 Y=0.20330000 Z=0.50000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.46230000 Y=0.79630000 Z=0.50000000 MULT= 1 ISPLIT= 8 N NPT= 781 R0=.000100000 RMT= 1.68 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000