P LATTICE,NONEQUIV.ATOMS 7 62 Pnma MODE OF CALC=RELA unit=bohr 12.160388 26.295539 21.777204 90.000000 90.000000 90.000000 ATOM -1: X=0.32560000 Y=0.25000000 Z=0.33290000 MULT= 4 ISPLIT= 8 -1: X=0.67440000 Y=0.75000000 Z=0.66710000 -1: X=0.82560000 Y=0.25000000 Z=0.16710000 -1: X=0.17440000 Y=0.75000000 Z=0.83290000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -2: X=0.30450000 Y=0.25000000 Z=0.03230000 MULT= 4 ISPLIT= 8 -2: X=0.69550000 Y=0.75000000 Z=0.96770000 -2: X=0.80450000 Y=0.25000000 Z=0.46770000 -2: X=0.19550000 Y=0.75000000 Z=0.53230000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -3: X=0.03510000 Y=0.25000000 Z=0.68640000 MULT= 4 ISPLIT= 8 -3: X=0.96490000 Y=0.75000000 Z=0.31360000 -3: X=0.53510000 Y=0.25000000 Z=0.81360000 -3: X=0.46490000 Y=0.75000000 Z=0.18640000 Nb NPT= 781 R0=.000010000 RMT= 2.50000 Z: 41.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -4: X=0.42550000 Y=0.25000000 Z=0.57480000 MULT= 4 ISPLIT= 8 -4: X=0.57450000 Y=0.75000000 Z=0.42520000 -4: X=0.92550000 Y=0.25000000 Z=0.92520000 -4: X=0.07450000 Y=0.75000000 Z=0.07480000 Ge NPT= 781 R0=.000050000 RMT= 2.50000 Z: 32.00000 LOCAL ROT MATRIX: 0.0000000 1.0000000 0.0000000 0.0000000 0.0000000 1.0000000 1.0000000 0.0000000 0.0000000 ATOM -5: X=0.14560000 Y=0.11406000 Z=0.18132000 MULT= 8 ISPLIT= 8 -5: X=0.85440000 Y=0.88594000 Z=0.81868000 -5: X=0.64560000 Y=0.11406000 Z=0.31868000 -5: X=0.35440000 Y=0.88594000 Z=0.68132000 -5: X=0.35440000 Y=0.61406000 Z=0.68132000 -5: X=0.64560000 Y=0.38594000 Z=0.31868000 -5: X=0.85440000 Y=0.61406000 Z=0.81868000 -5: X=0.14560000 Y=0.38594000 Z=0.18132000 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=0.28750000 Y=0.61529000 Z=0.34132000 MULT= 8 ISPLIT= 8 -6: X=0.71250000 Y=0.38471000 Z=0.65868000 -6: X=0.78750000 Y=0.61529000 Z=0.15868000 -6: X=0.21250000 Y=0.38471000 Z=0.84132000 -6: X=0.21250000 Y=0.11529000 Z=0.84132000 -6: X=0.78750000 Y=0.88471000 Z=0.15868000 -6: X=0.71250000 Y=0.11529000 Z=0.65868000 -6: X=0.28750000 Y=0.88471000 Z=0.34132000 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=0.13780000 Y=0.11876000 Z=0.49403000 MULT= 8 ISPLIT= 8 -7: X=0.86220000 Y=0.88124000 Z=0.50597000 -7: X=0.63780000 Y=0.11876000 Z=0.00597000 -7: X=0.36220000 Y=0.88124000 Z=0.99403000 -7: X=0.36220000 Y=0.61876000 Z=0.99403000 -7: X=0.63780000 Y=0.38124000 Z=0.00597000 -7: X=0.86220000 Y=0.61876000 Z=0.50597000 -7: X=0.13780000 Y=0.38124000 Z=0.49403000 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