F LATTICE,NONEQUIV.ATOMS 5 70 Fddd MODE OF CALC=RELA unit=bohr 16.109915 27.990623 34.321206 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.00029000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.99971000 -1: X=0.87500000 Y=0.37500000 Z=0.25029000 -1: X=0.12500000 Y=0.12500000 Z=0.24971000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 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=0.12500000 Z=0.50086000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.49914000 -2: X=0.87500000 Y=0.37500000 Z=0.75086000 -2: X=0.12500000 Y=0.12500000 Z=0.74914000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.12500000 Y=0.45720000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.54280000 Z=0.87500000 -3: X=0.37500000 Y=0.70720000 Z=0.87500000 -3: X=0.12500000 Y=0.79280000 Z=0.12500000 Li NPT= 781 R0=.000100000 RMT= 2.32 Z: 3.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.12500000 Y=0.28633000 Z=0.12500000 MULT= 4 ISPLIT= 8 -4: X=0.87500000 Y=0.71367000 Z=0.87500000 -4: X=0.37500000 Y=0.53633000 Z=0.87500000 -4: X=0.12500000 Y=0.96367000 Z=0.12500000 Si NPT= 781 R0=.000100000 RMT= 2.23 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.36556000 Y=0.04485000 Z=0.12205000 MULT= 8 ISPLIT= 8 -5: X=0.63444000 Y=0.95515000 Z=0.87795000 -5: X=0.61556000 Y=0.29485000 Z=0.87795000 -5: X=0.88444000 Y=0.20515000 Z=0.12205000 -5: X=0.63444000 Y=0.29485000 Z=0.37205000 -5: X=0.36556000 Y=0.20515000 Z=0.12795000 -5: X=0.88444000 Y=0.04485000 Z=0.12795000 -5: X=0.61556000 Y=0.95515000 Z=0.37205000 Si NPT= 781 R0=.000100000 RMT= 2.23 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000