P LATTICE,NONEQUIV.ATOMS 10 76 P41 MODE OF CALC=RELA unit=bohr 17.094463 17.094463 31.584883 90.000000 90.000000 90.000000 ATOM -1: X=0.25650000 Y=0.61480000 Z=0.50000000 MULT= 4 ISPLIT= 8 -1: X=0.38520000 Y=0.25650000 Z=0.75000000 -1: X=0.74350000 Y=0.38520000 Z=0.00000000 -1: X=0.61480000 Y=0.74350000 Z=0.25000000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -2: X=0.26700000 Y=0.41690000 Z=0.08590000 MULT= 4 ISPLIT= 8 -2: X=0.58310000 Y=0.26700000 Z=0.33590000 -2: X=0.73300000 Y=0.58310000 Z=0.58590000 -2: X=0.41690000 Y=0.73300000 Z=0.83590000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.15960000 Y=0.02600000 Z=0.24140000 MULT= 4 ISPLIT= 8 -3: X=0.97400000 Y=0.15960000 Z=0.49140000 -3: X=0.84040000 Y=0.97400000 Z=0.74140000 -3: X=0.02600000 Y=0.84040000 Z=0.99140000 Cs NPT= 781 R0=.000010000 RMT= 2.50000 Z: 55.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -4: X=0.21000000 Y=0.40000000 Z=0.31050000 MULT= 4 ISPLIT= 8 -4: X=0.60000000 Y=0.21000000 Z=0.56050000 -4: X=0.79000000 Y=0.60000000 Z=0.81050000 -4: X=0.40000000 Y=0.79000000 Z=0.06050000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.09500000 Y=0.55700000 Z=0.69700000 MULT= 4 ISPLIT= 8 -5: X=0.44300000 Y=0.09500000 Z=0.94700000 -5: X=0.90500000 Y=0.44300000 Z=0.19700000 -5: X=0.55700000 Y=0.90500000 Z=0.44700000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -6: X=0.52700000 Y=0.10600000 Z=0.14280000 MULT= 4 ISPLIT= 8 -6: X=0.89400000 Y=0.52700000 Z=0.39280000 -6: X=0.47300000 Y=0.89400000 Z=0.64280000 -6: X=0.10600000 Y=0.47300000 Z=0.89280000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -7: X=0.35700000 Y=0.02400000 Z=0.06100000 MULT= 4 ISPLIT= 8 -7: X=0.97600000 Y=0.35700000 Z=0.31100000 -7: X=0.64300000 Y=0.97600000 Z=0.56100000 -7: X=0.02400000 Y=0.64300000 Z=0.81100000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -8: X=0.37100000 Y=0.20600000 Z=0.53170000 MULT= 4 ISPLIT= 8 -8: X=0.79400000 Y=0.37100000 Z=0.78170000 -8: X=0.62900000 Y=0.79400000 Z=0.03170000 -8: X=0.20600000 Y=0.62900000 Z=0.28170000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -9: X=0.34100000 Y=0.00200000 Z=0.45490000 MULT= 4 ISPLIT= 8 -9: X=0.99800000 Y=0.34100000 Z=0.70490000 -9: X=0.65900000 Y=0.99800000 Z=0.95490000 -9: X=0.00200000 Y=0.65900000 Z=0.20490000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -10: X=0.71000000 Y=0.01100000 Z=0.09000000 MULT= 4 ISPLIT= 8 -10: X=0.98900000 Y=0.71000000 Z=0.34000000 -10: X=0.29000000 Y=0.98900000 Z=0.59000000 -10: X=0.01100000 Y=0.29000000 Z=0.84000000 P NPT= 781 R0=.000100000 RMT= 1.94 Z: 15.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000