P LATTICE,NONEQUIV.ATOMS 12 25 Pmm2 MODE OF CALC=RELA unit=bohr 10.469839 15.107605 10.961923 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.26000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -1: X=0.00000000 Y=0.74000000 Z=0.50000000 Ca NPT= 781 R0=.000050000 RMT= 2.46 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.50000000 Y=0.25000000 Z=0.99000000 MULT= 2 ISPLIT= 8 -2: X=0.50000000 Y=0.75000000 Z=0.99000000 Ca NPT= 781 R0=.000050000 RMT= 2.46 Z: 20.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -3: X=0.50000000 Y=0.00000000 Z=0.53000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.10 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 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Pd NPT= 781 R0=.000010000 RMT= 2.10 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 -5: X=0.00000000 Y=0.00000000 Z=0.03000000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 1.78 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.50000000 Y=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 W NPT= 781 R0=.000005000 RMT= 1.78 Z: 74.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.23000000 Y=0.00000000 Z=0.82000000 MULT= 2 ISPLIT= 8 -7: X=0.77000000 Y=0.00000000 Z=0.82000000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.23000000 Y=0.00000000 Z=0.28000000 MULT= 2 ISPLIT= 8 -8: X=0.77000000 Y=0.00000000 Z=0.28000000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -9: X=0.27000000 Y=0.50000000 Z=0.73000000 MULT= 2 ISPLIT= 8 -9: X=0.73000000 Y=0.50000000 Z=0.73000000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -10: X=0.27000000 Y=0.50000000 Z=0.27000000 MULT= 2 ISPLIT= 8 -10: X=0.73000000 Y=0.50000000 Z=0.27000000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 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=0.23000000 Z=0.05000000 MULT= 2 ISPLIT= 8 -11: X=0.00000000 Y=0.77000000 Z=0.05000000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -12: X=0.50000000 Y=0.27000000 Z=0.50000000 MULT= 2 ISPLIT= 8 -12: X=0.50000000 Y=0.73000000 Z=0.50000000 O NPT= 781 R0=.000100000 RMT= 1.53 Z: 8.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000