P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 13.050449 25.193829 13.282885 90.000000 90.000000 90.000000 ATOM -1: X=0.17040000 Y=0.25000000 Z=0.00580000 MULT= 4 ISPLIT= 8 -1: X=0.82960000 Y=0.75000000 Z=0.99420000 -1: X=0.67040000 Y=0.25000000 Z=0.49420000 -1: X=0.32960000 Y=0.75000000 Z=0.50580000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.01260000 Y=0.09300000 Z=0.67340000 MULT= 8 ISPLIT= 8 -2: X=0.98740000 Y=0.90700000 Z=0.32660000 -2: X=0.51260000 Y=0.09300000 Z=0.82660000 -2: X=0.48740000 Y=0.90700000 Z=0.17340000 -2: X=0.48740000 Y=0.59300000 Z=0.17340000 -2: X=0.51260000 Y=0.40700000 Z=0.82660000 -2: X=0.98740000 Y=0.59300000 Z=0.32660000 -2: X=0.01260000 Y=0.40700000 Z=0.67340000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34280000 Y=0.12300000 Z=0.32860000 MULT= 8 ISPLIT= 8 -3: X=0.65720000 Y=0.87700000 Z=0.67140000 -3: X=0.84280000 Y=0.12300000 Z=0.17140000 -3: X=0.15720000 Y=0.87700000 Z=0.82860000 -3: X=0.15720000 Y=0.62300000 Z=0.82860000 -3: X=0.84280000 Y=0.37700000 Z=0.17140000 -3: X=0.65720000 Y=0.62300000 Z=0.67140000 -3: X=0.34280000 Y=0.37700000 Z=0.32860000 Nb NPT= 781 R0=.000010000 RMT= 2.44 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.30930000 Y=0.25000000 Z=0.64560000 MULT= 4 ISPLIT= 8 -4: X=0.69070000 Y=0.75000000 Z=0.35440000 -4: X=0.80930000 Y=0.25000000 Z=0.85440000 -4: X=0.19070000 Y=0.75000000 Z=0.14560000 Ge NPT= 781 R0=.000050000 RMT= 2.43 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.04550000 Y=0.25000000 Z=0.38510000 MULT= 4 ISPLIT= 8 -5: X=0.95450000 Y=0.75000000 Z=0.61490000 -5: X=0.54550000 Y=0.25000000 Z=0.11490000 -5: X=0.45450000 Y=0.75000000 Z=0.88510000 Ge NPT= 781 R0=.000050000 RMT= 2.43 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.18380000 Y=0.03830000 Z=0.03560000 MULT= 8 ISPLIT= 8 -6: X=0.81620000 Y=0.96170000 Z=0.96440000 -6: X=0.68380000 Y=0.03830000 Z=0.46440000 -6: X=0.31620000 Y=0.96170000 Z=0.53560000 -6: X=0.31620000 Y=0.53830000 Z=0.53560000 -6: X=0.68380000 Y=0.46170000 Z=0.46440000 -6: X=0.81620000 Y=0.53830000 Z=0.96440000 -6: X=0.18380000 Y=0.46170000 Z=0.03560000 Ge NPT= 781 R0=.000050000 RMT= 2.43 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000