F LATTICE,NONEQUIV.ATOMS 4 225 Fm-3m MODE OF CALC=RELA unit=bohr 21.782873 21.782873 21.782873 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.25000000 MULT= 2 ISPLIT=15 -1: X=0.75000000 Y=0.75000000 Z=0.75000000 Cs NPT= 781 R0=.000010000 RMT= 2.00000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=15 La NPT= 781 R0=.000010000 RMT= 2.00000 Z: 57.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT=15 Na NPT= 781 R0=.000100000 RMT= 2.00000 Z: 11.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.24985000 Y=0.00000000 Z=0.00000000 MULT= 6 ISPLIT=15 -4: X=0.75015000 Y=0.00000000 Z=0.00000000 -4: X=0.00000000 Y=0.24985000 Z=0.00000000 -4: X=0.00000000 Y=0.75015000 Z=0.00000000 -4: X=0.00000000 Y=0.00000000 Z=0.24985000 -4: X=0.00000000 Y=0.00000000 Z=0.75015000 Br NPT= 781 R0=.000050000 RMT= 2.00000 Z: 35.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000