P LATTICE,NONEQUIV.ATOMS 14 62 Pnma MODE OF CALC=RELA unit=bohr 15.327569 21.437053 39.170243 90.000000 90.000000 90.000000 ATOM -1: X=0.35650000 Y=0.01800000 Z=0.17790000 MULT= 8 ISPLIT= 8 -1: X=0.64350000 Y=0.98200000 Z=0.82210000 -1: X=0.85650000 Y=0.01800000 Z=0.32210000 -1: X=0.14350000 Y=0.98200000 Z=0.67790000 -1: X=0.14350000 Y=0.51800000 Z=0.67790000 -1: X=0.85650000 Y=0.48200000 Z=0.32210000 -1: X=0.64350000 Y=0.51800000 Z=0.82210000 -1: X=0.35650000 Y=0.48200000 Z=0.17790000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.16860000 Y=0.61010000 Z=0.28450000 MULT= 8 ISPLIT= 8 -2: X=0.83140000 Y=0.38990000 Z=0.71550000 -2: X=0.66860000 Y=0.61010000 Z=0.21550000 -2: X=0.33140000 Y=0.38990000 Z=0.78450000 -2: X=0.33140000 Y=0.11010000 Z=0.78450000 -2: X=0.66860000 Y=0.88990000 Z=0.21550000 -2: X=0.83140000 Y=0.11010000 Z=0.71550000 -2: X=0.16860000 Y=0.88990000 Z=0.28450000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.12210000 Y=0.03480000 Z=0.06010000 MULT= 8 ISPLIT= 8 -3: X=0.87790000 Y=0.96520000 Z=0.93990000 -3: X=0.62210000 Y=0.03480000 Z=0.43990000 -3: X=0.37790000 Y=0.96520000 Z=0.56010000 -3: X=0.37790000 Y=0.53480000 Z=0.56010000 -3: X=0.62210000 Y=0.46520000 Z=0.43990000 -3: X=0.87790000 Y=0.53480000 Z=0.93990000 -3: X=0.12210000 Y=0.46520000 Z=0.06010000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.21390000 Y=0.07140000 Z=0.44240000 MULT= 8 ISPLIT= 8 -4: X=0.78610000 Y=0.92860000 Z=0.55760000 -4: X=0.71390000 Y=0.07140000 Z=0.05760000 -4: X=0.28610000 Y=0.92860000 Z=0.94240000 -4: X=0.28610000 Y=0.57140000 Z=0.94240000 -4: X=0.71390000 Y=0.42860000 Z=0.05760000 -4: X=0.78610000 Y=0.57140000 Z=0.55760000 -4: X=0.21390000 Y=0.42860000 Z=0.44240000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 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=0.22340000 Y=0.25000000 Z=0.13120000 MULT= 4 ISPLIT= 8 -5: X=0.77660000 Y=0.75000000 Z=0.86880000 -5: X=0.72340000 Y=0.25000000 Z=0.36880000 -5: X=0.27660000 Y=0.75000000 Z=0.63120000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -6: X=0.11300000 Y=0.25000000 Z=0.71200000 MULT= 4 ISPLIT= 8 -6: X=0.88700000 Y=0.75000000 Z=0.28800000 -6: X=0.61300000 Y=0.25000000 Z=0.78800000 -6: X=0.38700000 Y=0.75000000 Z=0.21200000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.01200000 Y=0.25000000 Z=0.03180000 MULT= 4 ISPLIT= 8 -7: X=0.98800000 Y=0.75000000 Z=0.96820000 -7: X=0.51200000 Y=0.25000000 Z=0.46820000 -7: X=0.48800000 Y=0.75000000 Z=0.53180000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -8: X=0.38000000 Y=0.58890000 Z=0.38130000 MULT= 8 ISPLIT= 8 -8: X=0.62000000 Y=0.41110000 Z=0.61870000 -8: X=0.88000000 Y=0.58890000 Z=0.11870000 -8: X=0.12000000 Y=0.41110000 Z=0.88130000 -8: X=0.12000000 Y=0.08890000 Z=0.88130000 -8: X=0.88000000 Y=0.91110000 Z=0.11870000 -8: X=0.62000000 Y=0.08890000 Z=0.61870000 -8: X=0.38000000 Y=0.91110000 Z=0.38130000 Se NPT= 781 R0=.000050000 RMT= 2.24 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=0.08360000 Y=0.09620000 Z=0.23140000 MULT= 8 ISPLIT= 8 -9: X=0.91640000 Y=0.90380000 Z=0.76860000 -9: X=0.58360000 Y=0.09620000 Z=0.26860000 -9: X=0.41640000 Y=0.90380000 Z=0.73140000 -9: X=0.41640000 Y=0.59620000 Z=0.73140000 -9: X=0.58360000 Y=0.40380000 Z=0.26860000 -9: X=0.91640000 Y=0.59620000 Z=0.76860000 -9: X=0.08360000 Y=0.40380000 Z=0.23140000 Se NPT= 781 R0=.000050000 RMT= 2.24 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=0.04600000 Y=0.25000000 Z=0.39050000 MULT= 4 ISPLIT= 8 -10: X=0.95400000 Y=0.75000000 Z=0.60950000 -10: X=0.54600000 Y=0.25000000 Z=0.10950000 -10: X=0.45400000 Y=0.75000000 Z=0.89050000 Se NPT= 781 R0=.000050000 RMT= 2.24 Z: 34.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -11: X=0.10090000 Y=0.08370000 Z=0.56290000 MULT= 8 ISPLIT= 8 -11: X=0.89910000 Y=0.91630000 Z=0.43710000 -11: X=0.60090000 Y=0.08370000 Z=0.93710000 -11: X=0.39910000 Y=0.91630000 Z=0.06290000 -11: X=0.39910000 Y=0.58370000 Z=0.06290000 -11: X=0.60090000 Y=0.41630000 Z=0.93710000 -11: X=0.89910000 Y=0.58370000 Z=0.43710000 -11: X=0.10090000 Y=0.41630000 Z=0.56290000 Se NPT= 781 R0=.000050000 RMT= 2.24 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=0.24800000 Y=0.25000000 Z=0.60780000 MULT= 4 ISPLIT= 8 -12: X=0.75200000 Y=0.75000000 Z=0.39220000 -12: X=0.74800000 Y=0.25000000 Z=0.89220000 -12: X=0.25200000 Y=0.75000000 Z=0.10780000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -13: X=0.72000000 Y=0.25000000 Z=0.55390000 MULT= 4 ISPLIT= 8 -13: X=0.28000000 Y=0.75000000 Z=0.44610000 -13: X=0.22000000 Y=0.25000000 Z=0.94610000 -13: X=0.78000000 Y=0.75000000 Z=0.05390000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -14: X=0.21300000 Y=0.25000000 Z=0.29180000 MULT= 4 ISPLIT= 8 -14: X=0.78700000 Y=0.75000000 Z=0.70820000 -14: X=0.71300000 Y=0.25000000 Z=0.20820000 -14: X=0.28700000 Y=0.75000000 Z=0.79180000 As NPT= 781 R0=.000050000 RMT= 2.24 Z: 33.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000