P LATTICE,NONEQUIV.ATOMS 18 47 Pmmm MODE OF CALC=RELA unit=bohr 7.934960 7.959526 64.679656 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.07250000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.50000000 Z=0.92750000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.50000000 Y=0.50000000 Z=0.17610000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.50000000 Z=0.82390000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.42640000 MULT= 2 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.57360000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.00000000 Y=0.00000000 Z=0.32030000 MULT= 2 ISPLIT= 8 -4: X=0.00000000 Y=0.00000000 Z=0.67970000 Sr NPT= 781 R0=.000010000 RMT= 2.50000 Z: 38.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.00000000 Y=0.50000000 Z=0.25070000 MULT= 2 ISPLIT= 8 -6: X=0.00000000 Y=0.50000000 Z=0.74930000 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.50000000 Y=0.00000000 Z=0.11040000 MULT= 2 ISPLIT= 8 -7: X=0.50000000 Y=0.00000000 Z=0.88960000 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.50000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.50000000 Y=0.00000000 Z=0.24950000 MULT= 2 ISPLIT= 8 -11: X=0.50000000 Y=0.00000000 Z=0.75050000 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.00000000 Y=0.50000000 Z=0.39040000 MULT= 2 ISPLIT= 8 -12: X=0.00000000 Y=0.50000000 Z=0.60960000 Pd NPT= 781 R0=.000010000 RMT= 2.47 Z: 46.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.50000000 Y=0.00000000 Z=0.03860000 MULT= 2 ISPLIT= 8 -13: X=0.50000000 Y=0.00000000 Z=0.96140000 P NPT= 781 R0=.000100000 RMT= 1.92 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 -14: X=0.00000000 Y=0.00000000 Z=0.14330000 MULT= 2 ISPLIT= 8 -14: X=0.00000000 Y=0.00000000 Z=0.85670000 P NPT= 781 R0=.000100000 RMT= 1.92 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=0.50000000 Y=0.50000000 Z=0.28620000 MULT= 2 ISPLIT= 8 -15: X=0.50000000 Y=0.50000000 Z=0.71380000 P NPT= 781 R0=.000100000 RMT= 1.92 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=0.00000000 Y=0.00000000 Z=0.20920000 MULT= 2 ISPLIT= 8 -16: X=0.00000000 Y=0.00000000 Z=0.79080000 P NPT= 781 R0=.000100000 RMT= 1.92 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=0.50000000 Y=0.50000000 Z=0.35140000 MULT= 2 ISPLIT= 8 -17: X=0.50000000 Y=0.50000000 Z=0.64860000 P NPT= 781 R0=.000100000 RMT= 1.92 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=0.50000000 Z=0.45860000 MULT= 2 ISPLIT= 8 -18: X=0.00000000 Y=0.50000000 Z=0.54140000 P NPT= 781 R0=.000100000 RMT= 1.92 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000