P LATTICE,NONEQUIV.ATOMS 7 127 P4/mbm MODE OF CALC=RELA unit=bohr 15.577013 15.577013 28.189045 90.000000 90.000000 90.000000 ATOM -1: X=0.00000000 Y=0.00000000 Z=0.37440000 MULT= 4 ISPLIT=-2 -1: X=0.00000000 Y=0.00000000 Z=0.62560000 -1: X=0.50000000 Y=0.50000000 Z=0.37440000 -1: X=0.50000000 Y=0.50000000 Z=0.62560000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 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=0.00000000 Z=0.11900000 MULT= 4 ISPLIT=-2 -2: X=0.00000000 Y=0.00000000 Z=0.88100000 -2: X=0.50000000 Y=0.50000000 Z=0.11900000 -2: X=0.50000000 Y=0.50000000 Z=0.88100000 Tl NPT= 781 R0=.000005000 RMT= 2.50000 Z: 81.00000 LOCAL ROT MATRIX: 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -3: X=0.19120000 Y=0.69120000 Z=0.50000000 MULT= 4 ISPLIT= 8 -3: X=0.80880000 Y=0.30880000 Z=0.50000000 -3: X=0.30880000 Y=0.19120000 Z=0.50000000 -3: X=0.69120000 Y=0.80880000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -4: X=0.00000000 Y=0.50000000 Z=0.37320000 MULT= 4 ISPLIT= 8 -4: X=0.00000000 Y=0.50000000 Z=0.62680000 -4: X=0.50000000 Y=0.00000000 Z=0.37320000 -4: X=0.50000000 Y=0.00000000 Z=0.62680000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.18270000 Y=0.68270000 Z=0.22080000 MULT= 8 ISPLIT= 8 -5: X=0.81730000 Y=0.31730000 Z=0.77920000 -5: X=0.31730000 Y=0.18270000 Z=0.22080000 -5: X=0.68270000 Y=0.81730000 Z=0.77920000 -5: X=0.81730000 Y=0.31730000 Z=0.22080000 -5: X=0.18270000 Y=0.68270000 Z=0.77920000 -5: X=0.68270000 Y=0.81730000 Z=0.22080000 -5: X=0.31730000 Y=0.18270000 Z=0.77920000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068-0.7071068 0.0000000-0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -6: X=0.66750000 Y=0.16750000 Z=0.00000000 MULT= 4 ISPLIT= 8 -6: X=0.33250000 Y=0.83250000 Z=0.00000000 -6: X=0.83250000 Y=0.66750000 Z=0.00000000 -6: X=0.16750000 Y=0.33250000 Z=0.00000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000-0.7071068 0.7071068 0.0000000 0.7071068 0.7071068 -1.0000000 0.0000000 0.0000000 ATOM -7: X=0.00000000 Y=0.50000000 Z=0.11900000 MULT= 4 ISPLIT= 8 -7: X=0.00000000 Y=0.50000000 Z=0.88100000 -7: X=0.50000000 Y=0.00000000 Z=0.11900000 -7: X=0.50000000 Y=0.00000000 Z=0.88100000 Ge NPT= 781 R0=.000050000 RMT= 2.40 Z: 32.00000 LOCAL ROT MATRIX: 0.7071068 0.7071068 0.0000000 -0.7071068 0.7071068 0.0000000 0.0000000 0.0000000 1.0000000