P LATTICE,NONEQUIV.ATOMS 7 137 P42/nmc MODE OF CALC=RELA unit=bohr 34.447818 34.447818 11.635044 90.000000 90.000000 90.000000 ATOM -1: X=0.65438000 Y=0.07484000 Z=0.00779000 MULT=16 ISPLIT= 8 -1: X=0.34562000 Y=0.92516000 Z=0.99221000 -1: X=0.42516000 Y=0.65438000 Z=0.50779000 -1: X=0.57484000 Y=0.34562000 Z=0.49221000 -1: X=0.84562000 Y=0.07484000 Z=0.00779000 -1: X=0.15438000 Y=0.92516000 Z=0.99221000 -1: X=0.84562000 Y=0.42516000 Z=0.00779000 -1: X=0.15438000 Y=0.57484000 Z=0.99221000 -1: X=0.42516000 Y=0.84562000 Z=0.50779000 -1: X=0.57484000 Y=0.15438000 Z=0.49221000 -1: X=0.07484000 Y=0.84562000 Z=0.50779000 -1: X=0.92516000 Y=0.15438000 Z=0.49221000 -1: X=0.65438000 Y=0.42516000 Z=0.00779000 -1: X=0.34562000 Y=0.57484000 Z=0.99221000 -1: X=0.07484000 Y=0.65438000 Z=0.50779000 -1: X=0.92516000 Y=0.34562000 Z=0.49221000 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=0.07468000 Y=0.15420000 Z=0.00522000 MULT=16 ISPLIT= 8 -2: X=0.92532000 Y=0.84580000 Z=0.99478000 -2: X=0.34580000 Y=0.07468000 Z=0.50522000 -2: X=0.65420000 Y=0.92532000 Z=0.49478000 -2: X=0.42532000 Y=0.15420000 Z=0.00522000 -2: X=0.57468000 Y=0.84580000 Z=0.99478000 -2: X=0.42532000 Y=0.34580000 Z=0.00522000 -2: X=0.57468000 Y=0.65420000 Z=0.99478000 -2: X=0.34580000 Y=0.42532000 Z=0.50522000 -2: X=0.65420000 Y=0.57468000 Z=0.49478000 -2: X=0.15420000 Y=0.42532000 Z=0.50522000 -2: X=0.84580000 Y=0.57468000 Z=0.49478000 -2: X=0.07468000 Y=0.34580000 Z=0.00522000 -2: X=0.92532000 Y=0.65420000 Z=0.99478000 -2: X=0.15420000 Y=0.07468000 Z=0.50522000 -2: X=0.84580000 Y=0.92532000 Z=0.49478000 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=0.25000000 Y=0.08539000 Z=0.00487000 MULT= 8 ISPLIT= 8 -3: X=0.75000000 Y=0.91461000 Z=0.99513000 -3: X=0.41461000 Y=0.25000000 Z=0.50487000 -3: X=0.58539000 Y=0.75000000 Z=0.49513000 -3: X=0.25000000 Y=0.41461000 Z=0.00487000 -3: X=0.75000000 Y=0.58539000 Z=0.99513000 -3: X=0.08539000 Y=0.25000000 Z=0.50487000 -3: X=0.91461000 Y=0.75000000 Z=0.49513000 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 -4: X=0.25000000 Y=0.58560000 Z=0.47718000 MULT= 8 ISPLIT= 8 -4: X=0.75000000 Y=0.41440000 Z=0.52282000 -4: X=0.91440000 Y=0.25000000 Z=0.97718000 -4: X=0.08560000 Y=0.75000000 Z=0.02282000 -4: X=0.25000000 Y=0.91440000 Z=0.47718000 -4: X=0.75000000 Y=0.08560000 Z=0.52282000 -4: X=0.58560000 Y=0.25000000 Z=0.97718000 -4: X=0.41440000 Y=0.75000000 Z=0.02282000 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 -5: X=0.25000000 Y=0.25000000 Z=0.00286000 MULT= 4 ISPLIT= 8 -5: X=0.75000000 Y=0.75000000 Z=0.99714000 -5: X=0.25000000 Y=0.25000000 Z=0.50286000 -5: X=0.75000000 Y=0.75000000 Z=0.49714000 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=0.75000000 Y=0.25000000 Z=0.01816000 MULT= 4 ISPLIT= 8 -6: X=0.25000000 Y=0.75000000 Z=0.98184000 -6: X=0.25000000 Y=0.75000000 Z=0.51816000 -6: X=0.75000000 Y=0.25000000 Z=0.48184000 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=0.49707000 Y=0.50293000 Z=0.25000000 MULT= 8 ISPLIT= 8 -7: X=0.50293000 Y=0.49707000 Z=0.75000000 -7: X=0.99707000 Y=0.49707000 Z=0.75000000 -7: X=0.00293000 Y=0.50293000 Z=0.25000000 -7: X=0.00293000 Y=0.99707000 Z=0.25000000 -7: X=0.99707000 Y=0.00293000 Z=0.75000000 -7: X=0.50293000 Y=0.00293000 Z=0.75000000 -7: X=0.49707000 Y=0.99707000 Z=0.25000000 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