P LATTICE,NONEQUIV.ATOMS 4 130 P4/ncc MODE OF CALC=RELA unit=bohr 16.098577 16.098577 31.282526 90.000000 90.000000 90.000000 ATOM -1: X=0.25000000 Y=0.25000000 Z=0.22963000 MULT= 4 ISPLIT=-2 -1: X=0.75000000 Y=0.75000000 Z=0.77037000 -1: X=0.25000000 Y=0.25000000 Z=0.72963000 -1: X=0.75000000 Y=0.75000000 Z=0.27037000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.06512000 Y=0.58295000 Z=0.10416000 MULT=16 ISPLIT= 8 -2: X=0.93488000 Y=0.41705000 Z=0.89584000 -2: X=0.91705000 Y=0.06512000 Z=0.10416000 -2: X=0.08295000 Y=0.93488000 Z=0.89584000 -2: X=0.43488000 Y=0.58295000 Z=0.60416000 -2: X=0.56512000 Y=0.41705000 Z=0.39584000 -2: X=0.43488000 Y=0.91705000 Z=0.10416000 -2: X=0.56512000 Y=0.08295000 Z=0.89584000 -2: X=0.91705000 Y=0.43488000 Z=0.60416000 -2: X=0.08295000 Y=0.56512000 Z=0.39584000 -2: X=0.58295000 Y=0.43488000 Z=0.10416000 -2: X=0.41705000 Y=0.56512000 Z=0.89584000 -2: X=0.06512000 Y=0.91705000 Z=0.60416000 -2: X=0.93488000 Y=0.08295000 Z=0.39584000 -2: X=0.58295000 Y=0.06512000 Z=0.60416000 -2: X=0.41705000 Y=0.93488000 Z=0.39584000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.25000000 Y=0.25000000 Z=0.00811000 MULT= 4 ISPLIT=-2 -3: X=0.75000000 Y=0.75000000 Z=0.99189000 -3: X=0.25000000 Y=0.25000000 Z=0.50811000 -3: X=0.75000000 Y=0.75000000 Z=0.49189000 Ge NPT= 781 R0=.000050000 RMT= 2.41 Z: 32.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.35635000 Y=0.64365000 Z=0.25000000 MULT= 8 ISPLIT= 8 -4: X=0.64365000 Y=0.35635000 Z=0.75000000 -4: X=0.85635000 Y=0.35635000 Z=0.25000000 -4: X=0.14365000 Y=0.64365000 Z=0.75000000 -4: X=0.14365000 Y=0.85635000 Z=0.25000000 -4: X=0.85635000 Y=0.14365000 Z=0.75000000 -4: X=0.64365000 Y=0.14365000 Z=0.25000000 -4: X=0.35635000 Y=0.85635000 Z=0.75000000 Ge NPT= 781 R0=.000050000 RMT= 2.41 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000