P LATTICE,NONEQUIV.ATOMS 6 62 Pnma MODE OF CALC=RELA unit=bohr 13.177060 25.522641 13.383040 90.000000 90.000000 90.000000 ATOM -1: X=0.17620000 Y=0.25000000 Z=0.00300000 MULT= 4 ISPLIT= 8 -1: X=0.82380000 Y=0.75000000 Z=0.99700000 -1: X=0.67620000 Y=0.25000000 Z=0.49700000 -1: X=0.32380000 Y=0.75000000 Z=0.50300000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.34920000 Y=0.12470000 Z=0.33050000 MULT= 8 ISPLIT= 8 -2: X=0.65080000 Y=0.87530000 Z=0.66950000 -2: X=0.84920000 Y=0.12470000 Z=0.16950000 -2: X=0.15080000 Y=0.87530000 Z=0.83050000 -2: X=0.15080000 Y=0.62470000 Z=0.83050000 -2: X=0.84920000 Y=0.37530000 Z=0.16950000 -2: X=0.65080000 Y=0.62470000 Z=0.66950000 -2: X=0.34920000 Y=0.37530000 Z=0.33050000 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=0.01640000 Y=0.09510000 Z=0.67700000 MULT= 8 ISPLIT= 8 -3: X=0.98360000 Y=0.90490000 Z=0.32300000 -3: X=0.51640000 Y=0.09510000 Z=0.82300000 -3: X=0.48360000 Y=0.90490000 Z=0.17700000 -3: X=0.48360000 Y=0.59510000 Z=0.17700000 -3: X=0.51640000 Y=0.40490000 Z=0.82300000 -3: X=0.98360000 Y=0.59510000 Z=0.32300000 -3: X=0.01640000 Y=0.40490000 Z=0.67700000 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 -4: X=0.04730000 Y=0.25000000 Z=0.39240000 MULT= 4 ISPLIT= 8 -4: X=0.95270000 Y=0.75000000 Z=0.60760000 -4: X=0.54730000 Y=0.25000000 Z=0.10760000 -4: X=0.45270000 Y=0.75000000 Z=0.89240000 Ge NPT= 781 R0=.000050000 RMT= 2.42 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=0.31790000 Y=0.25000000 Z=0.64990000 MULT= 4 ISPLIT= 8 -5: X=0.68210000 Y=0.75000000 Z=0.35010000 -5: X=0.81790000 Y=0.25000000 Z=0.85010000 -5: X=0.18210000 Y=0.75000000 Z=0.14990000 Ge NPT= 781 R0=.000050000 RMT= 2.42 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=0.19240000 Y=0.04030000 Z=0.03130000 MULT= 8 ISPLIT= 8 -6: X=0.80760000 Y=0.95970000 Z=0.96870000 -6: X=0.69240000 Y=0.04030000 Z=0.46870000 -6: X=0.30760000 Y=0.95970000 Z=0.53130000 -6: X=0.30760000 Y=0.54030000 Z=0.53130000 -6: X=0.69240000 Y=0.45970000 Z=0.46870000 -6: X=0.80760000 Y=0.54030000 Z=0.96870000 -6: X=0.19240000 Y=0.45970000 Z=0.03130000 Ge NPT= 781 R0=.000050000 RMT= 2.42 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000