F LATTICE,NONEQUIV.ATOMS 5 70 Fddd MODE OF CALC=RELA unit=bohr 16.457625 18.950174 45.650114 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.43734000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.56266000 -1: X=0.87500000 Y=0.37500000 Z=0.68734000 -1: X=0.12500000 Y=0.12500000 Z=0.81266000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.31841000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.68159000 -2: X=0.87500000 Y=0.37500000 Z=0.56841000 -2: X=0.12500000 Y=0.12500000 Z=0.93159000 Au NPT= 781 R0=.000005000 RMT= 2.50000 Z: 79.00000 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=0.48047000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.87500000 Y=0.51953000 Z=0.87500000 -3: X=0.37500000 Y=0.73047000 Z=0.87500000 -3: X=0.12500000 Y=0.76953000 Z=0.12500000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.37473000 Y=0.12753000 Z=0.00956000 MULT= 8 ISPLIT= 8 -4: X=0.62527000 Y=0.87247000 Z=0.99044000 -4: X=0.62473000 Y=0.37753000 Z=0.99044000 -4: X=0.87527000 Y=0.12247000 Z=0.00956000 -4: X=0.62527000 Y=0.37753000 Z=0.25956000 -4: X=0.37473000 Y=0.12247000 Z=0.24044000 -4: X=0.87527000 Y=0.12753000 Z=0.24044000 -4: X=0.62473000 Y=0.87247000 Z=0.25956000 Sn NPT= 781 R0=.000010000 RMT= 2.50000 Z: 50.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.12500000 Y=0.12500000 Z=0.12500000 MULT= 2 ISPLIT= 8 -5: X=0.87500000 Y=0.87500000 Z=0.87500000 K NPT= 781 R0=.000050000 RMT= 2.50000 Z: 19.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000