P LATTICE,NONEQUIV.ATOMS 16 2 P-1 MODE OF CALC=RELA unit=bohr 9.446741 13.902715 20.951394 90.050000 90.180000106.540000 ATOM -1: X=0.00000000 Y=0.50000000 Z=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.00000000 Y=0.00000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.46492000 Y=0.27739000 Z=0.75214000 MULT= 2 ISPLIT= 8 -3: X=0.53508000 Y=0.72261000 Z=0.24786000 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 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=0.00000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 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=0.50000000 Z=0.50000000 MULT= 1 ISPLIT= 8 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.54023000 Y=0.21387000 Z=0.23147000 MULT= 2 ISPLIT= 8 -6: X=0.45977000 Y=0.78613000 Z=0.76853000 Ag NPT= 781 R0=.000010000 RMT= 1.86 Z: 47.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.07340000 Y=0.28500000 Z=0.42240000 MULT= 2 ISPLIT= 8 -7: X=0.92660000 Y=0.71500000 Z=0.57760000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.16500000 Y=0.22680000 Z=0.91120000 MULT= 2 ISPLIT= 8 -8: X=0.83500000 Y=0.77320000 Z=0.08880000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.01230000 Y=0.15650000 Z=0.13700000 MULT= 2 ISPLIT= 8 -9: X=0.98770000 Y=0.84350000 Z=0.86300000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.55900000 Y=0.02100000 Z=0.85630000 MULT= 2 ISPLIT= 8 -10: X=0.44100000 Y=0.97900000 Z=0.14370000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.12910000 Y=0.12650000 Z=0.65910000 MULT= 2 ISPLIT= 8 -11: X=0.87090000 Y=0.87350000 Z=0.34090000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.30110000 Y=0.67250000 Z=0.41990000 MULT= 2 ISPLIT= 8 -12: X=0.69890000 Y=0.32750000 Z=0.58010000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.61240000 Y=0.35490000 Z=0.08300000 MULT= 2 ISPLIT= 8 -13: X=0.38760000 Y=0.64510000 Z=0.91700000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.20100000 Y=0.55710000 Z=0.16130000 MULT= 2 ISPLIT= 8 -14: X=0.79900000 Y=0.44290000 Z=0.83870000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.64690000 Y=0.44910000 Z=0.31770000 MULT= 2 ISPLIT= 8 -15: X=0.35310000 Y=0.55090000 Z=0.68230000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.46500000 Y=0.07330000 Z=0.37620000 MULT= 2 ISPLIT= 8 -16: X=0.53500000 Y=0.92670000 Z=0.62380000 F NPT= 781 R0=.000100000 RMT= 1.69 Z: 9.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000