Fe30_M001 intermediate structure file for s-o calc. B 1 229 RELA 5.416902 5.416902 5.416902 90.000000 90.000000 90.000000 ATOM 1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 2 Fe1 NPT= 781 R0=.000050000 RMT= 2.33000 Z: 26.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 48 NUMBER OF SYMMETRY OPERATIONS 1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 1 -1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 2 -1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 3 1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 4 0 0 1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 5 0 0 1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 6 0 0-1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 7 0 0-1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 8 0 1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 9 0-1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 10 0 1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 11 0-1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 12 0 1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 13 0-1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 14 0 1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 15 0-1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 16 1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 17 -1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 18 -1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 19 1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 20 0 0 1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 21 0 0 1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 22 0 0-1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 23 0 0-1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 24 -1 0 0 0.00000000 0-1 0 0.00000000 0 0-1 0.00000000 25 1 0 0 0.00000000 0 1 0 0.00000000 0 0-1 0.00000000 26 1 0 0 0.00000000 0-1 0 0.00000000 0 0 1 0.00000000 27 -1 0 0 0.00000000 0 1 0 0.00000000 0 0 1 0.00000000 28 0 0-1 0.00000000 -1 0 0 0.00000000 0-1 0 0.00000000 29 0 0-1 0.00000000 1 0 0 0.00000000 0 1 0 0.00000000 30 0 0 1 0.00000000 1 0 0 0.00000000 0-1 0 0.00000000 31 0 0 1 0.00000000 -1 0 0 0.00000000 0 1 0 0.00000000 32 0-1 0 0.00000000 0 0-1 0.00000000 -1 0 0 0.00000000 33 0 1 0 0.00000000 0 0-1 0.00000000 1 0 0 0.00000000 34 0-1 0 0.00000000 0 0 1 0.00000000 1 0 0 0.00000000 35 0 1 0 0.00000000 0 0 1 0.00000000 -1 0 0 0.00000000 36 0-1 0 0.00000000 -1 0 0 0.00000000 0 0 1 0.00000000 37 0 1 0 0.00000000 1 0 0 0.00000000 0 0 1 0.00000000 38 0-1 0 0.00000000 1 0 0 0.00000000 0 0-1 0.00000000 39 0 1 0 0.00000000 -1 0 0 0.00000000 0 0-1 0.00000000 40 -1 0 0 0.00000000 0 0-1 0.00000000 0 1 0 0.00000000 41 1 0 0 0.00000000 0 0-1 0.00000000 0-1 0 0.00000000 42 1 0 0 0.00000000 0 0 1 0.00000000 0 1 0 0.00000000 43 -1 0 0 0.00000000 0 0 1 0.00000000 0-1 0 0.00000000 44 0 0-1 0.00000000 0-1 0 0.00000000 1 0 0 0.00000000 45 0 0-1 0.00000000 0 1 0 0.00000000 -1 0 0 0.00000000 46 0 0 1 0.00000000 0-1 0 0.00000000 -1 0 0 0.00000000 47 0 0 1 0.00000000 0 1 0 0.00000000 1 0 0 0.00000000 48