H LATTICE,NONEQUIV.ATOMS 8 191 P6/mmm MODE OF CALC=RELA unit=bohr 25.473508 25.473508 16.043775 90.000000 90.000000120.000000 ATOM -1: X=0.12000000 Y=0.45400000 Z=0.50000000 MULT=12 ISPLIT= 8 -1: X=0.88000000 Y=0.54600000 Z=0.50000000 -1: X=0.66600000 Y=0.12000000 Z=0.50000000 -1: X=0.33400000 Y=0.88000000 Z=0.50000000 -1: X=0.45400000 Y=0.12000000 Z=0.50000000 -1: X=0.54600000 Y=0.88000000 Z=0.50000000 -1: X=0.54600000 Y=0.66600000 Z=0.50000000 -1: X=0.45400000 Y=0.33400000 Z=0.50000000 -1: X=0.33400000 Y=0.45400000 Z=0.50000000 -1: X=0.66600000 Y=0.54600000 Z=0.50000000 -1: X=0.88000000 Y=0.33400000 Z=0.50000000 -1: X=0.12000000 Y=0.66600000 Z=0.50000000 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=0.23700000 Y=0.47400000 Z=0.18100000 MULT=12 ISPLIT= 8 -2: X=0.76300000 Y=0.52600000 Z=0.81900000 -2: X=0.76300000 Y=0.23700000 Z=0.18100000 -2: X=0.23700000 Y=0.76300000 Z=0.81900000 -2: X=0.47400000 Y=0.23700000 Z=0.18100000 -2: X=0.52600000 Y=0.76300000 Z=0.81900000 -2: X=0.52600000 Y=0.76300000 Z=0.18100000 -2: X=0.47400000 Y=0.23700000 Z=0.81900000 -2: X=0.76300000 Y=0.52600000 Z=0.18100000 -2: X=0.23700000 Y=0.47400000 Z=0.81900000 -2: X=0.23700000 Y=0.76300000 Z=0.18100000 -2: X=0.76300000 Y=0.23700000 Z=0.81900000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000-0.5000000 0.8660254 0.0000000-0.8660254-0.5000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.12500000 Y=0.25000000 Z=0.00000000 MULT= 6 ISPLIT= 8 -3: X=0.87500000 Y=0.75000000 Z=0.00000000 -3: X=0.87500000 Y=0.12500000 Z=0.00000000 -3: X=0.12500000 Y=0.87500000 Z=0.00000000 -3: X=0.25000000 Y=0.12500000 Z=0.00000000 -3: X=0.75000000 Y=0.87500000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.50000000 Y=0.00000000 Z=0.00000000 MULT= 3 ISPLIT= 8 -4: X=0.50000000 Y=0.50000000 Z=0.00000000 -4: X=0.00000000 Y=0.50000000 Z=0.00000000 Ag NPT= 781 R0=.000010000 RMT= 2.50000 Z: 47.00000 LOCAL ROT MATRIX: 0.8660254 0.5000000 0.0000000 -0.5000000 0.8660254 0.0000000 0.0000000 0.0000000 1.0000000 ATOM -5: X=0.00000000 Y=0.00000000 Z=0.18100000 MULT= 2 ISPLIT= 4 -5: X=0.00000000 Y=0.00000000 Z=0.81900000 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 -6: X=0.33000000 Y=0.00000000 Z=0.18100000 MULT=12 ISPLIT= 8 -6: X=0.67000000 Y=0.00000000 Z=0.81900000 -6: X=0.33000000 Y=0.33000000 Z=0.18100000 -6: X=0.67000000 Y=0.67000000 Z=0.81900000 -6: X=0.00000000 Y=0.33000000 Z=0.18100000 -6: X=0.00000000 Y=0.67000000 Z=0.81900000 -6: X=0.67000000 Y=0.00000000 Z=0.18100000 -6: X=0.33000000 Y=0.00000000 Z=0.81900000 -6: X=0.67000000 Y=0.67000000 Z=0.18100000 -6: X=0.33000000 Y=0.33000000 Z=0.81900000 -6: X=0.00000000 Y=0.67000000 Z=0.18100000 -6: X=0.00000000 Y=0.33000000 Z=0.81900000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.8660254 0.5000000 0.0000000-0.5000000 0.8660254 1.0000000 0.0000000 0.0000000 ATOM -7: X=0.21700000 Y=0.00000000 Z=0.50000000 MULT= 6 ISPLIT= 8 -7: X=0.78300000 Y=0.00000000 Z=0.50000000 -7: X=0.21700000 Y=0.21700000 Z=0.50000000 -7: X=0.78300000 Y=0.78300000 Z=0.50000000 -7: X=0.00000000 Y=0.21700000 Z=0.50000000 -7: X=0.00000000 Y=0.78300000 Z=0.50000000 Te NPT= 781 R0=.000010000 RMT= 2.50000 Z: 52.00000 LOCAL ROT MATRIX: 0.0000000 0.5000000 0.8660254 0.0000000 0.8660254-0.5000000 -1.0000000 0.0000000 0.0000000 ATOM -8: X=0.33333333 Y=0.66666667 Z=0.00000000 MULT= 2 ISPLIT= 4 -8: X=0.66666667 Y=0.33333333 Z=0.00000000 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