P LATTICE,NONEQUIV.ATOMS 4 53 Pmna MODE OF CALC=RELA unit=bohr 30.670255 8.874154 16.639039 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.36763000 Z=0.21725000 MULT= 4 ISPLIT= 8 -1: X=0.00000000 Y=0.63237000 Z=0.78275000 -1: X=0.50000000 Y=0.36763000 Z=0.28275000 -1: X=0.50000000 Y=0.63237000 Z=0.71725000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -2: X=0.12483000 Y=0.35589000 Z=0.63662000 MULT= 8 ISPLIT= 8 -2: X=0.87517000 Y=0.64411000 Z=0.36338000 -2: X=0.62483000 Y=0.35589000 Z=0.86338000 -2: X=0.37517000 Y=0.64411000 Z=0.13662000 -2: X=0.87517000 Y=0.35589000 Z=0.63662000 -2: X=0.12483000 Y=0.64411000 Z=0.36338000 -2: X=0.37517000 Y=0.35589000 Z=0.86338000 -2: X=0.62483000 Y=0.64411000 Z=0.13662000 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 -3: X=0.17345000 Y=0.00000000 Z=0.00000000 MULT= 4 ISPLIT= 8 -3: X=0.82655000 Y=0.00000000 Z=0.00000000 -3: X=0.67345000 Y=0.00000000 Z=0.50000000 -3: X=0.32655000 Y=0.00000000 Z=0.50000000 I NPT= 781 R0=.000010000 RMT= 2.50000 Z: 53.00000 LOCAL ROT MATRIX: 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 ATOM -4: X=0.25000000 Y=0.29434000 Z=0.25000000 MULT= 4 ISPLIT= 8 -4: X=0.75000000 Y=0.70566000 Z=0.75000000 -4: X=0.75000000 Y=0.29434000 Z=0.25000000 -4: X=0.25000000 Y=0.70566000 Z=0.75000000 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