P LATTICE,NONEQUIV.ATOMS 24 6 Pm MODE OF CALC=RELA unit=bohr 29.332707 18.908600 6.572467 90.000000 90.000000108.174000 ATOM -1: X=0.39370000 Y=0.53680000 Z=0.50000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.05140000 Y=0.83760000 Z=0.50000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.72320000 Y=0.48770000 Z=0.50000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.81380000 Y=0.90630000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.47150000 Y=0.20400000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.13480000 Y=0.26780000 Z=0.00000000 MULT= 1 ISPLIT= 8 Nb NPT= 781 R0=.000010000 RMT= 2.39 Z: 41.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.83700000 Y=0.11970000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.86720000 Y=0.75130000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.84220000 Y=0.45750000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.52420000 Y=0.42070000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.34150000 Y=0.04020000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.50920000 Y=0.02940000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.01520000 Y=0.30380000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.20310000 Y=0.46920000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.18050000 Y=0.10270000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.69150000 Y=0.93480000 Z=0.50000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.33430000 Y=0.34430000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.50100000 Y=0.71170000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.00000000 Y=0.00000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.01420000 Y=0.62630000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -21: X=0.16970000 Y=0.80850000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -22: X=0.35830000 Y=0.71260000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -23: X=0.68310000 Y=0.66090000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -24: X=0.65140000 Y=0.27540000 Z=0.00000000 MULT= 1 ISPLIT= 8 Se NPT= 781 R0=.000050000 RMT= 2.08 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000