F LATTICE,NONEQUIV.ATOMS 5 43 Fdd2 MODE OF CALC=RELA unit=bohr 23.073556 43.671571 13.076905 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.25000000 Y=0.25000000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 1.97 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=0.12500000 Y=0.13900000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.86100000 Z=0.00000000 -2: X=0.12500000 Y=0.38900000 Z=0.25000000 -2: X=0.37500000 Y=0.11100000 Z=0.25000000 Ge NPT= 781 R0=.000050000 RMT= 1.97 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=0.02200000 Y=0.08000000 Z=0.18300000 MULT= 4 ISPLIT= 8 -3: X=0.97800000 Y=0.92000000 Z=0.18300000 -3: X=0.22800000 Y=0.33000000 Z=0.43300000 -3: X=0.27200000 Y=0.17000000 Z=0.43300000 Se NPT= 781 R0=.000050000 RMT= 1.97 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.09800000 Y=0.23600000 Z=0.06700000 MULT= 4 ISPLIT= 8 -4: X=0.90200000 Y=0.76400000 Z=0.06700000 -4: X=0.15200000 Y=0.48600000 Z=0.31700000 -4: X=0.34800000 Y=0.01400000 Z=0.31700000 Se NPT= 781 R0=.000050000 RMT= 1.97 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.56200000 Y=0.12500000 Z=0.22200000 MULT= 4 ISPLIT= 8 -5: X=0.43800000 Y=0.87500000 Z=0.22200000 -5: X=0.68800000 Y=0.37500000 Z=0.47200000 -5: X=0.81200000 Y=0.12500000 Z=0.47200000 Se NPT= 781 R0=.000050000 RMT= 1.97 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000