P LATTICE,NONEQUIV.ATOMS 8 136 P42/mnm MODE OF CALC=RELA unit=bohr 13.334852 13.334852 47.944242 90.000000 90.000000 90.000000 ATOM -1: X=0.23949000 Y=0.23949000 Z=0.31854000 MULT= 8 ISPLIT= 8 -1: X=0.76051000 Y=0.76051000 Z=0.68146000 -1: X=0.26051000 Y=0.73949000 Z=0.81854000 -1: X=0.73949000 Y=0.26051000 Z=0.18146000 -1: X=0.76051000 Y=0.76051000 Z=0.31854000 -1: X=0.23949000 Y=0.23949000 Z=0.68146000 -1: X=0.73949000 Y=0.26051000 Z=0.81854000 -1: X=0.26051000 Y=0.73949000 Z=0.18146000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -2: X=0.24618000 Y=0.75382000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.75382000 Y=0.24618000 Z=0.00000000 -2: X=0.74618000 Y=0.74618000 Z=0.50000000 -2: X=0.25382000 Y=0.25382000 Z=0.50000000 Ba NPT= 781 R0=.000010000 RMT= 2.50000 Z: 56.00000 LOCAL ROT MATRIX: 0.0000000 0.7071068-0.7071068 0.0000000 0.7071068 0.7071068 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.24969000 Y=0.24969000 Z=0.09975000 MULT= 8 ISPLIT= 8 -3: X=0.75031000 Y=0.75031000 Z=0.90025000 -3: X=0.25031000 Y=0.74969000 Z=0.59975000 -3: X=0.74969000 Y=0.25031000 Z=0.40025000 -3: X=0.75031000 Y=0.75031000 Z=0.09975000 -3: X=0.24969000 Y=0.24969000 Z=0.90025000 -3: X=0.74969000 Y=0.25031000 Z=0.59975000 -3: X=0.25031000 Y=0.74969000 Z=0.40025000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.41591000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.58409000 -4: X=0.50000000 Y=0.50000000 Z=0.91591000 -4: X=0.50000000 Y=0.50000000 Z=0.08409000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.21410000 Y=0.21410000 Z=0.00000000 MULT= 4 ISPLIT= 8 -5: X=0.78590000 Y=0.78590000 Z=0.00000000 -5: X=0.28590000 Y=0.71410000 Z=0.50000000 -5: X=0.71410000 Y=0.28590000 Z=0.50000000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.27820000 Y=0.27820000 Z=0.19797000 MULT= 8 ISPLIT= 8 -6: X=0.72180000 Y=0.72180000 Z=0.80203000 -6: X=0.22180000 Y=0.77820000 Z=0.69797000 -6: X=0.77820000 Y=0.22180000 Z=0.30203000 -6: X=0.72180000 Y=0.72180000 Z=0.19797000 -6: X=0.27820000 Y=0.27820000 Z=0.80203000 -6: X=0.77820000 Y=0.22180000 Z=0.69797000 -6: X=0.22180000 Y=0.77820000 Z=0.30203000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.00000000 Z=0.10889000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.00000000 Z=0.89111000 -7: X=0.50000000 Y=0.50000000 Z=0.60889000 -7: X=0.50000000 Y=0.50000000 Z=0.39111000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.00000000 Y=0.50000000 Z=0.09550000 MULT= 8 ISPLIT= 8 -8: X=0.00000000 Y=0.50000000 Z=0.90450000 -8: X=0.00000000 Y=0.50000000 Z=0.59550000 -8: X=0.00000000 Y=0.50000000 Z=0.40450000 -8: X=0.50000000 Y=0.00000000 Z=0.59550000 -8: X=0.50000000 Y=0.00000000 Z=0.40450000 -8: X=0.50000000 Y=0.00000000 Z=0.09550000 -8: X=0.50000000 Y=0.00000000 Z=0.90450000 S NPT= 781 R0=.000100000 RMT= 2.17 Z: 16.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000