P LATTICE,NONEQUIV.ATOMS 20 11 P21/m MODE OF CALC=RELA unit=bohr 38.852769 26.622462 7.061907 90.000000 90.000000103.730000 ATOM -1: X=0.04413000 Y=0.80008000 Z=0.25000000 MULT= 2 ISPLIT= 8 -1: X=0.95587000 Y=0.19992000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.68937000 Y=0.44616000 Z=0.25000000 MULT= 2 ISPLIT= 8 -2: X=0.31063000 Y=0.55384000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.34410000 Y=0.07652000 Z=0.25000000 MULT= 2 ISPLIT= 8 -3: X=0.65590000 Y=0.92348000 Z=0.75000000 Ta NPT= 781 R0=.000005000 RMT= 2.47 Z: 73.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.48118000 Y=0.75146000 Z=0.25000000 MULT= 2 ISPLIT= 8 -4: X=0.51882000 Y=0.24854000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.13482000 Y=0.37100000 Z=0.25000000 MULT= 2 ISPLIT= 8 -5: X=0.86518000 Y=0.62900000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.77356000 Y=0.01840000 Z=0.25000000 MULT= 2 ISPLIT= 8 -6: X=0.22644000 Y=0.98160000 Z=0.75000000 Pd NPT= 781 R0=.000010000 RMT= 2.50000 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=0.05682000 Y=0.18454000 Z=0.25000000 MULT= 2 ISPLIT= 8 -7: X=0.94318000 Y=0.81546000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.77515000 Y=0.64463000 Z=0.25000000 MULT= 2 ISPLIT= 8 -8: X=0.22485000 Y=0.35537000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.48927000 Y=0.10799000 Z=0.25000000 MULT= 2 ISPLIT= 8 -9: X=0.51073000 Y=0.89201000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.61427000 Y=0.77187000 Z=0.25000000 MULT= 2 ISPLIT= 8 -10: X=0.38573000 Y=0.22813000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -11: X=0.91352000 Y=0.04587000 Z=0.25000000 MULT= 2 ISPLIT= 8 -11: X=0.08648000 Y=0.95413000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -12: X=0.90805000 Y=0.31901000 Z=0.25000000 MULT= 2 ISPLIT= 8 -12: X=0.09195000 Y=0.68099000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -13: X=0.54458000 Y=0.38925000 Z=0.25000000 MULT= 2 ISPLIT= 8 -13: X=0.45542000 Y=0.61075000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -14: X=0.34603000 Y=0.71039000 Z=0.25000000 MULT= 2 ISPLIT= 8 -14: X=0.65397000 Y=0.28961000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -15: X=0.18864000 Y=0.83894000 Z=0.25000000 MULT= 2 ISPLIT= 8 -15: X=0.81136000 Y=0.16106000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -16: X=0.20698000 Y=0.55709000 Z=0.25000000 MULT= 2 ISPLIT= 8 -16: X=0.79302000 Y=0.44291000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -17: X=0.22768000 Y=0.12294000 Z=0.25000000 MULT= 2 ISPLIT= 8 -17: X=0.77232000 Y=0.87706000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -18: X=0.36309000 Y=0.44059000 Z=0.25000000 MULT= 2 ISPLIT= 8 -18: X=0.63691000 Y=0.55941000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -19: X=0.65070000 Y=0.06465000 Z=0.25000000 MULT= 2 ISPLIT= 8 -19: X=0.34930000 Y=0.93535000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -20: X=0.95371000 Y=0.60622000 Z=0.25000000 MULT= 2 ISPLIT= 8 -20: X=0.04629000 Y=0.39378000 Z=0.75000000 Te NPT= 781 R0=.000010000 RMT= 2.47 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000