H LATTICE,NONEQUIV.ATOMS 6 159 P31c MODE OF CALC=RELA unit=bohr 15.499534 15.499534 11.226863 90.000000 90.000000120.000000 ATOM -1: X=0.08300000 Y=0.50000000 Z=0.25000000 MULT= 6 ISPLIT= 8 -1: X=0.50000000 Y=0.58300000 Z=0.25000000 -1: X=0.50000000 Y=0.08300000 Z=0.75000000 -1: X=0.41700000 Y=0.91700000 Z=0.25000000 -1: X=0.91700000 Y=0.41700000 Z=0.75000000 -1: X=0.58300000 Y=0.50000000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 1.83 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 -2: X=0.16700000 Y=0.25000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -2: X=0.75000000 Y=0.91700000 Z=0.00000000 -2: X=0.25000000 Y=0.16700000 Z=0.50000000 -2: X=0.08300000 Y=0.83300000 Z=0.00000000 -2: X=0.83300000 Y=0.08300000 Z=0.50000000 -2: X=0.91700000 Y=0.75000000 Z=0.50000000 Ge NPT= 781 R0=.000050000 RMT= 1.83 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 -3: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 4 -3: X=0.00000000 Y=0.00000000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.57 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 -4: X=0.33333333 Y=0.66666667 Z=0.25000000 MULT= 2 ISPLIT= 4 -4: X=0.66666667 Y=0.33333333 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.57 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 -5: X=0.00000000 Y=0.33300000 Z=0.00000000 MULT= 6 ISPLIT= 8 -5: X=0.66700000 Y=0.66700000 Z=0.00000000 -5: X=0.33300000 Y=0.00000000 Z=0.50000000 -5: X=0.33300000 Y=0.00000000 Z=0.00000000 -5: X=0.00000000 Y=0.33300000 Z=0.50000000 -5: X=0.66700000 Y=0.66700000 Z=0.50000000 N NPT= 781 R0=.000100000 RMT= 1.57 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 -6: X=0.33300000 Y=0.33300000 Z=0.25000000 MULT= 6 ISPLIT= 8 -6: X=0.66700000 Y=0.00000000 Z=0.25000000 -6: X=0.33300000 Y=0.33300000 Z=0.75000000 -6: X=0.00000000 Y=0.66700000 Z=0.25000000 -6: X=0.66700000 Y=0.00000000 Z=0.75000000 -6: X=0.00000000 Y=0.66700000 Z=0.75000000 N NPT= 781 R0=.000100000 RMT= 1.57 Z: 7.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000