B LATTICE,NONEQUIV.ATOMS 4 107 I4mm MODE OF CALC=RELA unit=bohr 7.785672 7.785672 19.794881 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT=-2 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 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=0.50000000 Z=0.24800000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.24800000 Si NPT= 781 R0=.000100000 RMT= 2.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.60900000 MULT= 1 ISPLIT=-2 Si NPT= 781 R0=.000100000 RMT= 2.36 Z: 14.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.37400000 MULT= 1 ISPLIT=-2 Li NPT= 781 R0=.000100000 RMT= 2.24 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000