B LATTICE,NONEQUIV.ATOMS 5 107 I4mm MODE OF CALC=RELA unit=bohr 24.713838 24.713838 11.650162 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -1: X=0.50000000 Y=0.00000000 Z=0.00000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.16700000 Y=0.00000000 Z=0.50000000 MULT= 4 ISPLIT= 8 -2: X=0.00000000 Y=0.16700000 Z=0.50000000 -2: X=0.83300000 Y=0.00000000 Z=0.50000000 -2: X=0.00000000 Y=0.83300000 Z=0.50000000 In NPT= 781 R0=.000010000 RMT= 2.50000 Z: 49.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.00000000 Z=0.25000000 MULT= 1 ISPLIT=-2 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 ATOM -4: X=0.16700000 Y=0.16700000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.83300000 Y=0.16700000 Z=0.25000000 -4: X=0.83300000 Y=0.83300000 Z=0.25000000 -4: X=0.16700000 Y=0.83300000 Z=0.25000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -5: X=0.33300000 Y=0.00000000 Z=0.75000000 MULT= 4 ISPLIT= 8 -5: X=0.00000000 Y=0.33300000 Z=0.75000000 -5: X=0.66700000 Y=0.00000000 Z=0.75000000 -5: X=0.00000000 Y=0.66700000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000