P LATTICE,NONEQUIV.ATOMS 10 114 P-421c MODE OF CALC=RELA unit=bohr 17.857912 17.857912 36.055975 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.12810000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.00000000 Z=0.87190000 -1: X=0.50000000 Y=0.50000000 Z=0.37190000 -1: X=0.50000000 Y=0.50000000 Z=0.62810000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 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=0.50000000 Z=0.41180000 MULT= 4 ISPLIT= 8 -2: X=0.50000000 Y=0.00000000 Z=0.58820000 -2: X=0.50000000 Y=0.00000000 Z=0.08820000 -2: X=0.00000000 Y=0.50000000 Z=0.91180000 Nb NPT= 781 R0=.000010000 RMT= 2.41 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=0.00000000 Y=0.50000000 Z=0.23830000 MULT= 4 ISPLIT= 8 -3: X=0.50000000 Y=0.00000000 Z=0.76170000 -3: X=0.50000000 Y=0.00000000 Z=0.26170000 -3: X=0.00000000 Y=0.50000000 Z=0.73830000 Nb NPT= 781 R0=.000010000 RMT= 2.41 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=0.00000000 Y=0.50000000 Z=0.07220000 MULT= 4 ISPLIT= 8 -4: X=0.50000000 Y=0.00000000 Z=0.92780000 -4: X=0.50000000 Y=0.00000000 Z=0.42780000 -4: X=0.00000000 Y=0.50000000 Z=0.57220000 Nb NPT= 781 R0=.000010000 RMT= 2.41 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=0.01760000 Y=0.27510000 Z=0.49070000 MULT= 8 ISPLIT= 8 -5: X=0.27510000 Y=0.98240000 Z=0.50930000 -5: X=0.51760000 Y=0.22490000 Z=0.00930000 -5: X=0.98240000 Y=0.72490000 Z=0.49070000 -5: X=0.22490000 Y=0.48240000 Z=0.99070000 -5: X=0.72490000 Y=0.01760000 Z=0.50930000 -5: X=0.48240000 Y=0.77510000 Z=0.00930000 -5: X=0.77510000 Y=0.51760000 Z=0.99070000 Se NPT= 781 R0=.000050000 RMT= 2.20 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 -6: X=0.29840000 Y=0.10810000 Z=0.00930000 MULT= 8 ISPLIT= 8 -6: X=0.10810000 Y=0.70160000 Z=0.99070000 -6: X=0.79840000 Y=0.39190000 Z=0.49070000 -6: X=0.70160000 Y=0.89190000 Z=0.00930000 -6: X=0.39190000 Y=0.20160000 Z=0.50930000 -6: X=0.89190000 Y=0.29840000 Z=0.99070000 -6: X=0.20160000 Y=0.60810000 Z=0.49070000 -6: X=0.60810000 Y=0.79840000 Z=0.50930000 Se NPT= 781 R0=.000050000 RMT= 2.20 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 -7: X=0.18520000 Y=0.37700000 Z=0.33030000 MULT= 8 ISPLIT= 8 -7: X=0.37700000 Y=0.81480000 Z=0.66970000 -7: X=0.68520000 Y=0.12300000 Z=0.16970000 -7: X=0.81480000 Y=0.62300000 Z=0.33030000 -7: X=0.12300000 Y=0.31480000 Z=0.83030000 -7: X=0.62300000 Y=0.18520000 Z=0.66970000 -7: X=0.31480000 Y=0.87700000 Z=0.16970000 -7: X=0.87700000 Y=0.68520000 Z=0.83030000 Se NPT= 781 R0=.000050000 RMT= 2.20 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=0.45450000 Y=0.21450000 Z=0.18150000 MULT= 8 ISPLIT= 8 -8: X=0.21450000 Y=0.54550000 Z=0.81850000 -8: X=0.95450000 Y=0.28550000 Z=0.31850000 -8: X=0.54550000 Y=0.78550000 Z=0.18150000 -8: X=0.28550000 Y=0.04550000 Z=0.68150000 -8: X=0.78550000 Y=0.45450000 Z=0.81850000 -8: X=0.04550000 Y=0.71450000 Z=0.31850000 -8: X=0.71450000 Y=0.95450000 Z=0.68150000 Se NPT= 781 R0=.000050000 RMT= 2.20 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=0.12980000 Y=0.31480000 Z=0.15150000 MULT= 8 ISPLIT= 8 -9: X=0.31480000 Y=0.87020000 Z=0.84850000 -9: X=0.62980000 Y=0.18520000 Z=0.34850000 -9: X=0.87020000 Y=0.68520000 Z=0.15150000 -9: X=0.18520000 Y=0.37020000 Z=0.65150000 -9: X=0.68520000 Y=0.12980000 Z=0.84850000 -9: X=0.37020000 Y=0.81480000 Z=0.34850000 -9: X=0.81480000 Y=0.62980000 Z=0.65150000 Se NPT= 781 R0=.000050000 RMT= 2.20 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=0.28110000 Y=0.04930000 Z=0.33780000 MULT= 8 ISPLIT= 8 -10: X=0.04930000 Y=0.71890000 Z=0.66220000 -10: X=0.78110000 Y=0.45070000 Z=0.16220000 -10: X=0.71890000 Y=0.95070000 Z=0.33780000 -10: X=0.45070000 Y=0.21890000 Z=0.83780000 -10: X=0.95070000 Y=0.28110000 Z=0.66220000 -10: X=0.21890000 Y=0.54930000 Z=0.16220000 -10: X=0.54930000 Y=0.78110000 Z=0.83780000 Se NPT= 781 R0=.000050000 RMT= 2.20 Z: 34.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000