P LATTICE,NONEQUIV.ATOMS 8 62 Pnma MODE OF CALC=RELA unit=bohr 18.105466 18.162158 10.701519 90.000000 90.000000 90.000000 ATOM -1: X=0.37000000 Y=0.06300000 Z=0.08800000 MULT= 8 ISPLIT= 8 -1: X=0.63000000 Y=0.93700000 Z=0.91200000 -1: X=0.87000000 Y=0.06300000 Z=0.41200000 -1: X=0.13000000 Y=0.93700000 Z=0.58800000 -1: X=0.13000000 Y=0.56300000 Z=0.58800000 -1: X=0.87000000 Y=0.43700000 Z=0.41200000 -1: X=0.63000000 Y=0.56300000 Z=0.91200000 -1: X=0.37000000 Y=0.43700000 Z=0.08800000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.11000000 Y=0.57100000 Z=0.09700000 MULT= 8 ISPLIT= 8 -2: X=0.89000000 Y=0.42900000 Z=0.90300000 -2: X=0.61000000 Y=0.57100000 Z=0.40300000 -2: X=0.39000000 Y=0.42900000 Z=0.59700000 -2: X=0.39000000 Y=0.07100000 Z=0.59700000 -2: X=0.61000000 Y=0.92900000 Z=0.40300000 -2: X=0.89000000 Y=0.07100000 Z=0.90300000 -2: X=0.11000000 Y=0.92900000 Z=0.09700000 Li NPT= 781 R0=.000100000 RMT= 1.51 Z: 3.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.13480000 Y=0.25000000 Z=0.37180000 MULT= 4 ISPLIT= 8 -3: X=0.86520000 Y=0.75000000 Z=0.62820000 -3: X=0.63480000 Y=0.25000000 Z=0.12820000 -3: X=0.36520000 Y=0.75000000 Z=0.87180000 Zr NPT= 781 R0=.000010000 RMT= 1.99 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 -4: X=0.02100000 Y=0.11800000 Z=0.15800000 MULT= 8 ISPLIT= 8 -4: X=0.97900000 Y=0.88200000 Z=0.84200000 -4: X=0.52100000 Y=0.11800000 Z=0.34200000 -4: X=0.47900000 Y=0.88200000 Z=0.65800000 -4: X=0.47900000 Y=0.61800000 Z=0.65800000 -4: X=0.52100000 Y=0.38200000 Z=0.34200000 -4: X=0.97900000 Y=0.61800000 Z=0.84200000 -4: X=0.02100000 Y=0.38200000 Z=0.15800000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.03000000 Y=0.12100000 Z=0.60300000 MULT= 8 ISPLIT= 8 -5: X=0.97000000 Y=0.87900000 Z=0.39700000 -5: X=0.53000000 Y=0.12100000 Z=0.89700000 -5: X=0.47000000 Y=0.87900000 Z=0.10300000 -5: X=0.47000000 Y=0.62100000 Z=0.10300000 -5: X=0.53000000 Y=0.37900000 Z=0.89700000 -5: X=0.97000000 Y=0.62100000 Z=0.39700000 -5: X=0.03000000 Y=0.37900000 Z=0.60300000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.23700000 Y=0.03700000 Z=0.37800000 MULT= 8 ISPLIT= 8 -6: X=0.76300000 Y=0.96300000 Z=0.62200000 -6: X=0.73700000 Y=0.03700000 Z=0.12200000 -6: X=0.26300000 Y=0.96300000 Z=0.87800000 -6: X=0.26300000 Y=0.53700000 Z=0.87800000 -6: X=0.73700000 Y=0.46300000 Z=0.12200000 -6: X=0.76300000 Y=0.53700000 Z=0.62200000 -6: X=0.23700000 Y=0.46300000 Z=0.37800000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.28700000 Y=0.25000000 Z=0.11400000 MULT= 4 ISPLIT= 8 -7: X=0.71300000 Y=0.75000000 Z=0.88600000 -7: X=0.78700000 Y=0.25000000 Z=0.38600000 -7: X=0.21300000 Y=0.75000000 Z=0.61400000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.29500000 Y=0.25000000 Z=0.61500000 MULT= 4 ISPLIT= 8 -8: X=0.70500000 Y=0.75000000 Z=0.38500000 -8: X=0.79500000 Y=0.25000000 Z=0.88500000 -8: X=0.20500000 Y=0.75000000 Z=0.11500000 F NPT= 781 R0=.000100000 RMT= 1.89 Z: 9.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000