B LATTICE,NONEQUIV.ATOMS 4 141 I41/amd MODE OF CALC=RELA unit=bohr 30.462385 30.462385 21.164933 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.12500000 Z=0.25000000 MULT= 8 ISPLIT= 8 -1: X=0.00000000 Y=0.87500000 Z=0.75000000 -1: X=0.12500000 Y=0.75000000 Z=0.50000000 -1: X=0.37500000 Y=0.75000000 Z=0.00000000 -1: X=0.00000000 Y=0.37500000 Z=0.25000000 -1: X=0.00000000 Y=0.62500000 Z=0.75000000 -1: X=0.37500000 Y=0.25000000 Z=0.00000000 -1: X=0.12500000 Y=0.25000000 Z=0.50000000 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 -2: X=0.00000000 Y=0.12500000 Z=0.00000000 MULT= 8 ISPLIT= 8 -2: X=0.00000000 Y=0.87500000 Z=0.00000000 -2: X=0.12500000 Y=0.75000000 Z=0.25000000 -2: X=0.37500000 Y=0.75000000 Z=0.25000000 -2: X=0.00000000 Y=0.37500000 Z=0.00000000 -2: X=0.00000000 Y=0.62500000 Z=0.00000000 -2: X=0.37500000 Y=0.25000000 Z=0.75000000 -2: X=0.12500000 Y=0.25000000 Z=0.75000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.00000000 Y=0.12500000 Z=0.50000000 MULT= 8 ISPLIT= 8 -3: X=0.00000000 Y=0.87500000 Z=0.50000000 -3: X=0.12500000 Y=0.75000000 Z=0.75000000 -3: X=0.37500000 Y=0.75000000 Z=0.75000000 -3: X=0.00000000 Y=0.37500000 Z=0.50000000 -3: X=0.00000000 Y=0.62500000 Z=0.50000000 -3: X=0.37500000 Y=0.25000000 Z=0.25000000 -3: X=0.12500000 Y=0.25000000 Z=0.25000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.12500000 Y=0.00000000 Z=0.25000000 MULT=16 ISPLIT= 8 -4: X=0.87500000 Y=0.00000000 Z=0.75000000 -4: X=0.25000000 Y=0.87500000 Z=0.50000000 -4: X=0.25000000 Y=0.62500000 Z=0.00000000 -4: X=0.87500000 Y=0.00000000 Z=0.25000000 -4: X=0.12500000 Y=0.00000000 Z=0.75000000 -4: X=0.87500000 Y=0.50000000 Z=0.25000000 -4: X=0.12500000 Y=0.50000000 Z=0.75000000 -4: X=0.25000000 Y=0.62500000 Z=0.50000000 -4: X=0.25000000 Y=0.87500000 Z=0.00000000 -4: X=0.25000000 Y=0.12500000 Z=0.00000000 -4: X=0.25000000 Y=0.37500000 Z=0.50000000 -4: X=0.12500000 Y=0.50000000 Z=0.25000000 -4: X=0.87500000 Y=0.50000000 Z=0.75000000 -4: X=0.25000000 Y=0.37500000 Z=0.00000000 -4: X=0.25000000 Y=0.12500000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000