P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 30.966942 7.229714 18.857199 90.000000 90.000000 90.000000 ATOM -1: X=0.26016000 Y=0.25000000 Z=0.02440000 MULT= 4 ISPLIT= 8 -1: X=0.73984000 Y=0.75000000 Z=0.97560000 -1: X=0.76016000 Y=0.25000000 Z=0.47560000 -1: X=0.23984000 Y=0.75000000 Z=0.52440000 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=0.45161000 Y=0.25000000 Z=0.88252000 MULT= 4 ISPLIT= 8 -2: X=0.54839000 Y=0.75000000 Z=0.11748000 -2: X=0.95161000 Y=0.25000000 Z=0.61748000 -2: X=0.04839000 Y=0.75000000 Z=0.38252000 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 -3: X=0.56056000 Y=0.25000000 Z=0.58927000 MULT= 4 ISPLIT= 8 -3: X=0.43944000 Y=0.75000000 Z=0.41073000 -3: X=0.06056000 Y=0.25000000 Z=0.91073000 -3: X=0.93944000 Y=0.75000000 Z=0.08927000 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 -4: X=0.17653000 Y=0.25000000 Z=0.31066000 MULT= 4 ISPLIT= 8 -4: X=0.82347000 Y=0.75000000 Z=0.68934000 -4: X=0.67653000 Y=0.25000000 Z=0.18934000 -4: X=0.32347000 Y=0.75000000 Z=0.81066000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.20644000 Y=0.25000000 Z=0.73521000 MULT= 4 ISPLIT= 8 -5: X=0.79356000 Y=0.75000000 Z=0.26479000 -5: X=0.70644000 Y=0.25000000 Z=0.76479000 -5: X=0.29356000 Y=0.75000000 Z=0.23521000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.37095000 Y=0.25000000 Z=0.61702000 MULT= 4 ISPLIT= 8 -6: X=0.62905000 Y=0.75000000 Z=0.38298000 -6: X=0.87095000 Y=0.25000000 Z=0.88298000 -6: X=0.12905000 Y=0.75000000 Z=0.11702000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.41869000 Y=0.25000000 Z=0.18332000 MULT= 4 ISPLIT= 8 -7: X=0.58131000 Y=0.75000000 Z=0.81668000 -7: X=0.91869000 Y=0.25000000 Z=0.31668000 -7: X=0.08131000 Y=0.75000000 Z=0.68332000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 Z: 46.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.04480000 Y=0.25000000 Z=0.17950000 MULT= 4 ISPLIT= 8 -8: X=0.95520000 Y=0.75000000 Z=0.82050000 -8: X=0.54480000 Y=0.25000000 Z=0.32050000 -8: X=0.45520000 Y=0.75000000 Z=0.67950000 P NPT= 781 R0=.000100000 RMT= 1.98 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.11410000 Y=0.25000000 Z=0.53660000 MULT= 4 ISPLIT= 8 -9: X=0.88590000 Y=0.75000000 Z=0.46340000 -9: X=0.61410000 Y=0.25000000 Z=0.96340000 -9: X=0.38590000 Y=0.75000000 Z=0.03660000 P NPT= 781 R0=.000100000 RMT= 1.98 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.32270000 Y=0.25000000 Z=0.38880000 MULT= 4 ISPLIT= 8 -10: X=0.67730000 Y=0.75000000 Z=0.61120000 -10: X=0.82270000 Y=0.25000000 Z=0.11120000 -10: X=0.17730000 Y=0.75000000 Z=0.88880000 P NPT= 781 R0=.000100000 RMT= 1.98 Z: 15.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000