P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 11.960833 26.492071 21.569334 90.000000 90.000000 90.000000 ATOM -1: X=0.33170000 Y=0.25000000 Z=0.33382000 MULT= 4 ISPLIT= 8 -1: X=0.66830000 Y=0.75000000 Z=0.66618000 -1: X=0.83170000 Y=0.25000000 Z=0.16618000 -1: X=0.16830000 Y=0.75000000 Z=0.83382000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.03260000 Y=0.25000000 Z=0.68793000 MULT= 4 ISPLIT= 8 -2: X=0.96740000 Y=0.75000000 Z=0.31207000 -2: X=0.53260000 Y=0.25000000 Z=0.81207000 -2: X=0.46740000 Y=0.75000000 Z=0.18793000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.30460000 Y=0.25000000 Z=0.03283000 MULT= 4 ISPLIT= 8 -3: X=0.69540000 Y=0.75000000 Z=0.96717000 -3: X=0.80460000 Y=0.25000000 Z=0.46717000 -3: X=0.19540000 Y=0.75000000 Z=0.53283000 Ta NPT= 781 R0=.000005000 RMT= 2.50000 Z: 73.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.42420000 Y=0.25000000 Z=0.57540000 MULT= 4 ISPLIT= 8 -4: X=0.57580000 Y=0.75000000 Z=0.42460000 -4: X=0.92420000 Y=0.25000000 Z=0.92460000 -4: X=0.07580000 Y=0.75000000 Z=0.07540000 Si NPT= 781 R0=.000100000 RMT= 2.14 Z: 14.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.29690000 Y=0.61650000 Z=0.34345000 MULT= 8 ISPLIT= 8 -5: X=0.70310000 Y=0.38350000 Z=0.65655000 -5: X=0.79690000 Y=0.61650000 Z=0.15655000 -5: X=0.20310000 Y=0.38350000 Z=0.84345000 -5: X=0.20310000 Y=0.11650000 Z=0.84345000 -5: X=0.79690000 Y=0.88350000 Z=0.15655000 -5: X=0.70310000 Y=0.11650000 Z=0.65655000 -5: X=0.29690000 Y=0.88350000 Z=0.34345000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -6: X=0.14720000 Y=0.12050000 Z=0.49684000 MULT= 8 ISPLIT= 8 -6: X=0.85280000 Y=0.87950000 Z=0.50316000 -6: X=0.64720000 Y=0.12050000 Z=0.00316000 -6: X=0.35280000 Y=0.87950000 Z=0.99684000 -6: X=0.35280000 Y=0.62050000 Z=0.99684000 -6: X=0.64720000 Y=0.37950000 Z=0.00316000 -6: X=0.85280000 Y=0.62050000 Z=0.50316000 -6: X=0.14720000 Y=0.37950000 Z=0.49684000 Te NPT= 781 R0=.000010000 RMT= 2.50000 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 -7: X=0.15000000 Y=0.11360000 Z=0.18055000 MULT= 8 ISPLIT= 8 -7: X=0.85000000 Y=0.88640000 Z=0.81945000 -7: X=0.65000000 Y=0.11360000 Z=0.31945000 -7: X=0.35000000 Y=0.88640000 Z=0.68055000 -7: X=0.35000000 Y=0.61360000 Z=0.68055000 -7: X=0.65000000 Y=0.38640000 Z=0.31945000 -7: X=0.85000000 Y=0.61360000 Z=0.81945000 -7: X=0.15000000 Y=0.38640000 Z=0.18055000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000