P LATTICE,NONEQUIV.ATOMS 20 29 Pca21 MODE OF CALC=RELA unit=bohr 9.165172 15.873700 34.563091 90.000000 90.000000 90.000000 ATOM -1: X=0.58300000 Y=0.08300000 Z=0.46900000 MULT= 4 ISPLIT= 8 -1: X=0.41700000 Y=0.91700000 Z=0.96900000 -1: X=0.91700000 Y=0.08300000 Z=0.96900000 -1: X=0.08300000 Y=0.91700000 Z=0.46900000 Si NPT= 781 R0=.000100000 RMT= 1.48 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 -2: X=0.25000000 Y=0.41700000 Z=0.40600000 MULT= 4 ISPLIT= 8 -2: X=0.75000000 Y=0.58300000 Z=0.90600000 -2: X=0.25000000 Y=0.41700000 Z=0.90600000 -2: X=0.75000000 Y=0.58300000 Z=0.40600000 Si NPT= 781 R0=.000100000 RMT= 1.48 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=0.25000000 Y=0.08300000 Z=0.15600000 MULT= 4 ISPLIT= 8 -3: X=0.75000000 Y=0.91700000 Z=0.65600000 -3: X=0.25000000 Y=0.08300000 Z=0.65600000 -3: X=0.75000000 Y=0.91700000 Z=0.15600000 Si NPT= 781 R0=.000100000 RMT= 1.48 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 -4: X=0.08300000 Y=0.58300000 Z=0.21900000 MULT= 4 ISPLIT= 8 -4: X=0.91700000 Y=0.41700000 Z=0.71900000 -4: X=0.41700000 Y=0.58300000 Z=0.71900000 -4: X=0.58300000 Y=0.41700000 Z=0.21900000 Si NPT= 781 R0=.000100000 RMT= 1.48 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=0.91700000 Y=0.08300000 Z=0.31200000 MULT= 4 ISPLIT= 8 -5: X=0.08300000 Y=0.91700000 Z=0.81200000 -5: X=0.58300000 Y=0.08300000 Z=0.81200000 -5: X=0.41700000 Y=0.91700000 Z=0.31200000 Mg NPT= 781 R0=.000100000 RMT= 1.85 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.41700000 Y=0.25000000 Z=0.31200000 MULT= 4 ISPLIT= 8 -6: X=0.58300000 Y=0.75000000 Z=0.81200000 -6: X=0.08300000 Y=0.25000000 Z=0.81200000 -6: X=0.91700000 Y=0.75000000 Z=0.31200000 Mg NPT= 781 R0=.000100000 RMT= 1.85 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.41700000 Y=0.58300000 Z=0.06200000 MULT= 4 ISPLIT= 8 -7: X=0.58300000 Y=0.41700000 Z=0.56200000 -7: X=0.08300000 Y=0.58300000 Z=0.56200000 -7: X=0.91700000 Y=0.41700000 Z=0.06200000 Mg NPT= 781 R0=.000100000 RMT= 1.85 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.41700000 Y=0.25000000 Z=0.06200000 MULT= 4 ISPLIT= 8 -8: X=0.58300000 Y=0.75000000 Z=0.56200000 -8: X=0.08300000 Y=0.25000000 Z=0.56200000 -8: X=0.91700000 Y=0.75000000 Z=0.06200000 Mg NPT= 781 R0=.000100000 RMT= 1.85 Z: 12.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.58400000 Y=0.08300000 Z=0.37500000 MULT= 4 ISPLIT= 8 -9: X=0.41600000 Y=0.91700000 Z=0.87500000 -9: X=0.91600000 Y=0.08300000 Z=0.87500000 -9: X=0.08400000 Y=0.91700000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -10: X=0.25000000 Y=0.75000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -10: X=0.75000000 Y=0.25000000 Z=0.50000000 -10: X=0.25000000 Y=0.75000000 Z=0.50000000 -10: X=0.75000000 Y=0.25000000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.25000000 Y=0.08300000 Z=0.00000000 MULT= 4 ISPLIT= 8 -11: X=0.75000000 Y=0.91700000 Z=0.50000000 -11: X=0.25000000 Y=0.08300000 Z=0.50000000 -11: X=0.75000000 Y=0.91700000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.25000000 Y=0.41700000 Z=0.00000000 MULT= 4 ISPLIT= 8 -12: X=0.75000000 Y=0.58300000 Z=0.50000000 -12: X=0.25000000 Y=0.41700000 Z=0.50000000 -12: X=0.75000000 Y=0.58300000 Z=0.00000000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.08300000 Y=0.58300000 Z=0.37500000 MULT= 4 ISPLIT= 8 -13: X=0.91700000 Y=0.41700000 Z=0.87500000 -13: X=0.41700000 Y=0.58300000 Z=0.87500000 -13: X=0.58300000 Y=0.41700000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.08300000 Y=0.25000000 Z=0.37500000 MULT= 4 ISPLIT= 8 -14: X=0.91700000 Y=0.75000000 Z=0.87500000 -14: X=0.41700000 Y=0.25000000 Z=0.87500000 -14: X=0.58300000 Y=0.75000000 Z=0.37500000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.25000000 Y=0.08300000 Z=0.25000000 MULT= 4 ISPLIT= 8 -15: X=0.75000000 Y=0.91700000 Z=0.75000000 -15: X=0.25000000 Y=0.08300000 Z=0.75000000 -15: X=0.75000000 Y=0.91700000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.73 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=0.08300000 Y=0.25000000 Z=0.12500000 MULT= 4 ISPLIT= 8 -16: X=0.91700000 Y=0.75000000 Z=0.62500000 -16: X=0.41700000 Y=0.25000000 Z=0.62500000 -16: X=0.58300000 Y=0.75000000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -17: X=0.58300000 Y=0.08300000 Z=0.12500000 MULT= 4 ISPLIT= 8 -17: X=0.41700000 Y=0.91700000 Z=0.62500000 -17: X=0.91700000 Y=0.08300000 Z=0.62500000 -17: X=0.08300000 Y=0.91700000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -18: X=0.08300000 Y=0.58300000 Z=0.12500000 MULT= 4 ISPLIT= 8 -18: X=0.91700000 Y=0.41700000 Z=0.62500000 -18: X=0.41700000 Y=0.58300000 Z=0.62500000 -18: X=0.58300000 Y=0.41700000 Z=0.12500000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -19: X=0.25000000 Y=0.75000000 Z=0.25000000 MULT= 4 ISPLIT= 8 -19: X=0.75000000 Y=0.25000000 Z=0.75000000 -19: X=0.25000000 Y=0.75000000 Z=0.75000000 -19: X=0.75000000 Y=0.25000000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.73 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 -20: X=0.25000000 Y=0.41700000 Z=0.25000000 MULT= 4 ISPLIT= 8 -20: X=0.75000000 Y=0.58300000 Z=0.75000000 -20: X=0.25000000 Y=0.41700000 Z=0.75000000 -20: X=0.75000000 Y=0.58300000 Z=0.25000000 O NPT= 781 R0=.000100000 RMT= 1.73 Z: 8.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000