H LATTICE,NONEQUIV.ATOMS 10 147 P-3 MODE OF CALC=RELA unit=bohr 13.891377 13.891377 20.040546 90.000000 90.000000120.000000 ATOM -1: X=0.38000000 Y=0.30800000 Z=0.43200000 MULT= 6 ISPLIT= 8 -1: X=0.62000000 Y=0.69200000 Z=0.56800000 -1: X=0.69200000 Y=0.07200000 Z=0.43200000 -1: X=0.30800000 Y=0.92800000 Z=0.56800000 -1: X=0.92800000 Y=0.62000000 Z=0.43200000 -1: X=0.07200000 Y=0.38000000 Z=0.56800000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.34700000 Y=0.06700000 Z=0.07800000 MULT= 6 ISPLIT= 8 -2: X=0.65300000 Y=0.93300000 Z=0.92200000 -2: X=0.93300000 Y=0.28000000 Z=0.07800000 -2: X=0.06700000 Y=0.72000000 Z=0.92200000 -2: X=0.72000000 Y=0.65300000 Z=0.07800000 -2: X=0.28000000 Y=0.34700000 Z=0.92200000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.32600000 Y=0.41500000 Z=0.18800000 MULT= 6 ISPLIT= 8 -3: X=0.67400000 Y=0.58500000 Z=0.81200000 -3: X=0.58500000 Y=0.91100000 Z=0.18800000 -3: X=0.41500000 Y=0.08900000 Z=0.81200000 -3: X=0.08900000 Y=0.67400000 Z=0.18800000 -3: X=0.91100000 Y=0.32600000 Z=0.81200000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.33333333 Y=0.66666667 Z=0.39200000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.60800000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.33333333 Y=0.66666667 Z=0.75800000 MULT= 2 ISPLIT= 4 -5: X=0.66666667 Y=0.33333333 Z=0.24200000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.00000000 Z=0.25100000 MULT= 2 ISPLIT= 4 -6: X=0.00000000 Y=0.00000000 Z=0.74900000 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 4 Pd NPT= 781 R0=.000010000 RMT= 2.36 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00700000 Y=0.34000000 Z=0.32000000 MULT= 6 ISPLIT= 8 -8: X=0.99300000 Y=0.66000000 Z=0.68000000 -8: X=0.66000000 Y=0.66700000 Z=0.32000000 -8: X=0.34000000 Y=0.33300000 Z=0.68000000 -8: X=0.33300000 Y=0.99300000 Z=0.32000000 -8: X=0.66700000 Y=0.00700000 Z=0.68000000 Ge NPT= 781 R0=.000050000 RMT= 2.24 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.33333333 Y=0.66666667 Z=0.02700000 MULT= 2 ISPLIT= 4 -9: X=0.66666667 Y=0.33333333 Z=0.97300000 Ge NPT= 781 R0=.000050000 RMT= 2.24 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 4 Ge NPT= 781 R0=.000050000 RMT= 2.24 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000