P LATTICE,NONEQUIV.ATOMS 10 62 Pnma MODE OF CALC=RELA unit=bohr 30.877936 7.155826 18.809578 90.000000 90.000000 90.000000 ATOM -1: X=0.26015000 Y=0.25000000 Z=0.02290000 MULT= 4 ISPLIT= 8 -1: X=0.73985000 Y=0.75000000 Z=0.97710000 -1: X=0.76015000 Y=0.25000000 Z=0.47710000 -1: X=0.23985000 Y=0.75000000 Z=0.52290000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.45223000 Y=0.25000000 Z=0.88100000 MULT= 4 ISPLIT= 8 -2: X=0.54777000 Y=0.75000000 Z=0.11900000 -2: X=0.95223000 Y=0.25000000 Z=0.61900000 -2: X=0.04777000 Y=0.75000000 Z=0.38100000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.56054000 Y=0.25000000 Z=0.58800000 MULT= 4 ISPLIT= 8 -3: X=0.43946000 Y=0.75000000 Z=0.41200000 -3: X=0.06054000 Y=0.25000000 Z=0.91200000 -3: X=0.93946000 Y=0.75000000 Z=0.08800000 Hf NPT= 781 R0=.000005000 RMT= 2.50000 Z: 72.00000 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=0.31040000 MULT= 4 ISPLIT= 8 -4: X=0.82347000 Y=0.75000000 Z=0.68960000 -4: X=0.67653000 Y=0.25000000 Z=0.18960000 -4: X=0.32347000 Y=0.75000000 Z=0.81040000 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=0.20579000 Y=0.25000000 Z=0.73100000 MULT= 4 ISPLIT= 8 -5: X=0.79421000 Y=0.75000000 Z=0.26900000 -5: X=0.70579000 Y=0.25000000 Z=0.76900000 -5: X=0.29421000 Y=0.75000000 Z=0.23100000 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=0.37031000 Y=0.25000000 Z=0.61760000 MULT= 4 ISPLIT= 8 -6: X=0.62969000 Y=0.75000000 Z=0.38240000 -6: X=0.87031000 Y=0.25000000 Z=0.88240000 -6: X=0.12969000 Y=0.75000000 Z=0.11760000 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=0.41937000 Y=0.25000000 Z=0.18250000 MULT= 4 ISPLIT= 8 -7: X=0.58063000 Y=0.75000000 Z=0.81750000 -7: X=0.91937000 Y=0.25000000 Z=0.31750000 -7: X=0.08063000 Y=0.75000000 Z=0.68250000 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=0.04280000 Y=0.25000000 Z=0.18010000 MULT= 4 ISPLIT= 8 -8: X=0.95720000 Y=0.75000000 Z=0.81990000 -8: X=0.54280000 Y=0.25000000 Z=0.31990000 -8: X=0.45720000 Y=0.75000000 Z=0.68010000 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=0.11340000 Y=0.25000000 Z=0.53420000 MULT= 4 ISPLIT= 8 -9: X=0.88660000 Y=0.75000000 Z=0.46580000 -9: X=0.61340000 Y=0.25000000 Z=0.96580000 -9: X=0.38660000 Y=0.75000000 Z=0.03420000 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=0.32330000 Y=0.25000000 Z=0.38830000 MULT= 4 ISPLIT= 8 -10: X=0.67670000 Y=0.75000000 Z=0.61170000 -10: X=0.82330000 Y=0.25000000 Z=0.11170000 -10: X=0.17670000 Y=0.75000000 Z=0.88830000 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