F LATTICE,NONEQUIV.ATOMS 4 70 Fddd MODE OF CALC=RELA unit=bohr 15.537895 21.976003 46.503326 90.000000 90.000000 90.000000 ATOM -1: X=0.12500000 Y=0.12500000 Z=0.04299000 MULT= 4 ISPLIT= 8 -1: X=0.87500000 Y=0.87500000 Z=0.95701000 -1: X=0.87500000 Y=0.37500000 Z=0.29299000 -1: X=0.12500000 Y=0.12500000 Z=0.20701000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 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=0.37467000 MULT= 4 ISPLIT= 8 -2: X=0.87500000 Y=0.87500000 Z=0.62533000 -2: X=0.87500000 Y=0.37500000 Z=0.62467000 -2: X=0.12500000 Y=0.12500000 Z=0.87533000 Sc NPT= 781 R0=.000050000 RMT= 2.50000 Z: 21.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.37907000 Y=0.12500000 Z=0.12500000 MULT= 4 ISPLIT= 8 -3: X=0.62093000 Y=0.87500000 Z=0.87500000 -3: X=0.62907000 Y=0.37500000 Z=0.87500000 -3: X=0.87093000 Y=0.12500000 Z=0.12500000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.12509000 Y=0.37514000 Z=0.04175000 MULT= 8 ISPLIT= 8 -4: X=0.87491000 Y=0.62486000 Z=0.95825000 -4: X=0.37509000 Y=0.62514000 Z=0.95825000 -4: X=0.12491000 Y=0.87486000 Z=0.04175000 -4: X=0.87491000 Y=0.62514000 Z=0.29175000 -4: X=0.12509000 Y=0.87486000 Z=0.20825000 -4: X=0.12491000 Y=0.37514000 Z=0.20825000 -4: X=0.37509000 Y=0.62486000 Z=0.29175000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000