CXY LATTICE,NONEQUIV.ATOMS 18 65 Cmmm MODE OF CALC=RELA unit=bohr 36.024605 55.765629 6.817376 90.000000 90.000000 90.000000 ATOM -1: X=0.12946000 Y=0.21574000 Z=0.00000000 MULT= 4 ISPLIT= 8 -1: X=0.87054000 Y=0.78426000 Z=0.00000000 -1: X=0.87054000 Y=0.21574000 Z=0.00000000 -1: X=0.12946000 Y=0.78426000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.31072000 Y=0.17064000 Z=0.00000000 MULT= 4 ISPLIT= 8 -2: X=0.68928000 Y=0.82936000 Z=0.00000000 -2: X=0.68928000 Y=0.17064000 Z=0.00000000 -2: X=0.31072000 Y=0.82936000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.24858000 Y=0.08322000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.75142000 Y=0.91678000 Z=0.50000000 -3: X=0.75142000 Y=0.08322000 Z=0.50000000 -3: X=0.24858000 Y=0.91678000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.08971000 Y=0.12141000 Z=0.50000000 MULT= 4 ISPLIT= 8 -4: X=0.91029000 Y=0.87859000 Z=0.50000000 -4: X=0.91029000 Y=0.12141000 Z=0.50000000 -4: X=0.08971000 Y=0.87859000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.08127000 Y=0.38067000 Z=0.50000000 MULT= 4 ISPLIT= 8 -5: X=0.91873000 Y=0.61933000 Z=0.50000000 -5: X=0.91873000 Y=0.38067000 Z=0.50000000 -5: X=0.08127000 Y=0.61933000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.25038000 Y=0.00000000 Z=0.00000000 MULT= 2 ISPLIT= 8 -6: X=0.74962000 Y=0.00000000 Z=0.00000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.10833000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -7: X=0.89167000 Y=0.00000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.38473000 Y=0.00000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -8: X=0.61527000 Y=0.00000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 0.0000000 1.0000000 0.0000000 -1.0000000 0.0000000 0.0000000 ATOM -9: X=0.00000000 Y=0.05691000 Z=0.00000000 MULT= 2 ISPLIT= 8 -9: X=0.00000000 Y=0.94309000 Z=0.00000000 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 -10: X=0.00000000 Y=0.30738000 Z=0.00000000 MULT= 2 ISPLIT= 8 -10: X=0.00000000 Y=0.69262000 Z=0.00000000 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 -11: X=0.00000000 Y=0.44754000 Z=0.00000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.55246000 Z=0.00000000 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 -12: X=0.00000000 Y=0.22087000 Z=0.50000000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.77913000 Z=0.50000000 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 -13: X=0.25000000 Y=0.25000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -13: X=0.75000000 Y=0.25000000 Z=0.50000000 Zr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 40.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.14524000 Y=0.06324000 Z=0.00000000 MULT= 4 ISPLIT= 8 -14: X=0.85476000 Y=0.93676000 Z=0.00000000 -14: X=0.85476000 Y=0.06324000 Z=0.00000000 -14: X=0.14524000 Y=0.93676000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.35093000 Y=0.06853000 Z=0.00000000 MULT= 4 ISPLIT= 8 -15: X=0.64907000 Y=0.93147000 Z=0.00000000 -15: X=0.64907000 Y=0.06853000 Z=0.00000000 -15: X=0.35093000 Y=0.93147000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.20543000 Y=0.16715000 Z=0.50000000 MULT= 4 ISPLIT= 8 -16: X=0.79457000 Y=0.83285000 Z=0.50000000 -16: X=0.79457000 Y=0.16715000 Z=0.50000000 -16: X=0.20543000 Y=0.83285000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.10673000 Y=0.28471000 Z=0.50000000 MULT= 4 ISPLIT= 8 -17: X=0.89327000 Y=0.71529000 Z=0.50000000 -17: X=0.89327000 Y=0.28471000 Z=0.50000000 -17: X=0.10673000 Y=0.71529000 Z=0.50000000 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.00000000 Y=0.15538000 Z=0.00000000 MULT= 2 ISPLIT= 8 -18: X=0.00000000 Y=0.84462000 Z=0.00000000 P NPT= 781 R0=.000100000 RMT= 2.19 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000