P LATTICE,NONEQUIV.ATOMS 3 62 Pnma MODE OF CALC=RELA unit=bohr 13.143045 6.653726 15.609138 90.000000 90.000000 90.000000 ATOM -1: X=0.04200000 Y=0.25000000 Z=0.66700000 MULT= 4 ISPLIT= 8 -1: X=0.95800000 Y=0.75000000 Z=0.33300000 -1: X=0.54200000 Y=0.25000000 Z=0.83300000 -1: X=0.45800000 Y=0.75000000 Z=0.16700000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 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 -2: X=0.13400000 Y=0.25000000 Z=0.06200000 MULT= 4 ISPLIT= 8 -2: X=0.86600000 Y=0.75000000 Z=0.93800000 -2: X=0.63400000 Y=0.25000000 Z=0.43800000 -2: X=0.36600000 Y=0.75000000 Z=0.56200000 Mo NPT= 781 R0=.000010000 RMT= 2.50000 Z: 42.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.25600000 Y=0.25000000 Z=0.36400000 MULT= 4 ISPLIT= 8 -3: X=0.74400000 Y=0.75000000 Z=0.63600000 -3: X=0.75600000 Y=0.25000000 Z=0.13600000 -3: X=0.24400000 Y=0.75000000 Z=0.86400000 Si NPT= 781 R0=.000100000 RMT= 2.07 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000