# Gulp Input File by Sevik Research Group optim conp phon nofreq nokpoints compa defect # Mass of Atoms mass Mo 95.961 mass Te 127.6 # Cell Parameters cell 3.52636 3.52636 24.07301 90.0000 90.0000 120.0000 frac Te2 core 0.00000000 0.00000000 0.424615 Te1 core 0.00000000 0.00000000 0.575385 Mo core 0.333333333 0.666666667 0.500000000 kpoints 0.000000 0.000000 0.000000 kpoints 0.008064516 0.0 0.0 kpoints 0.5 0.000000 0.000000 #control what to output terse in cell coord struc pote deriv include potential_parameters.txt centre 0.00000000 0.00000000 0.575385 size 6 12 vacancy Te1 0.00000000 0.00000000 0.575385 output freq text frequency_2atoms_MoTe2