P LATTICE,NONEQUIV.ATOMS 5 62 Pnma MODE OF CALC=RELA unit=bohr 16.846908 7.492764 27.427485 90.000000 90.000000 90.000000 ATOM -1: X=0.44040000 Y=0.25000000 Z=0.67920000 MULT= 4 ISPLIT= 8 -1: X=0.55960000 Y=0.75000000 Z=0.32080000 -1: X=0.94040000 Y=0.25000000 Z=0.82080000 -1: X=0.05960000 Y=0.75000000 Z=0.17920000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.17200000 Y=0.25000000 Z=0.44160000 MULT= 4 ISPLIT= 8 -2: X=0.82800000 Y=0.75000000 Z=0.55840000 -2: X=0.67200000 Y=0.25000000 Z=0.05840000 -2: X=0.32800000 Y=0.75000000 Z=0.94160000 Zr NPT= 781 R0=.000010000 RMT= 2.39 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.01950000 Y=0.25000000 Z=0.60860000 MULT= 4 ISPLIT= 8 -3: X=0.98050000 Y=0.75000000 Z=0.39140000 -3: X=0.51950000 Y=0.25000000 Z=0.89140000 -3: X=0.48050000 Y=0.75000000 Z=0.10860000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.16370000 Y=0.25000000 Z=0.01280000 MULT= 4 ISPLIT= 8 -4: X=0.83630000 Y=0.75000000 Z=0.98720000 -4: X=0.66370000 Y=0.25000000 Z=0.48720000 -4: X=0.33630000 Y=0.75000000 Z=0.51280000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.28860000 Y=0.25000000 Z=0.28160000 MULT= 4 ISPLIT= 8 -5: X=0.71140000 Y=0.75000000 Z=0.71840000 -5: X=0.78860000 Y=0.25000000 Z=0.21840000 -5: X=0.21140000 Y=0.75000000 Z=0.78160000 Se NPT= 781 R0=.000050000 RMT= 2.39 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000