Structural and elastic properties of W-S-Te and W-Se-Te systems

The crystal structure, formation energy, elastic constants, and stress strain curves for W-S-Te and W-Se-Te systems are provided. These were prepared using Quantum ESPRESSO. This dataset was used for studying the structure-property relationships in these systems. (1) Structure_files.zip includes 55 crystal structures of 1T'-structured W-S-Te and W-Se-Te monolayers with 2x1 supercell in POSCAR format. The indexes 0 and 54 correspond to WS2 (WSe2) and WTe2, respectively, and the other indexes correspond to W-S-Te (W-Se-Te). (2) 1Tp_WXTe.csv (X=S, Se) includes the conentration of Te atom, the formation energy (in units of eV/atom), and the y corrdinate (in units of b) for 55 structures of 1T' W-S-Te and W-Se-Te monolayers. (3) 1Tp_WXTe_elastic.csv (X=S, Se) includes the elastic constants, epsi_x, epsi_y, and epsi_xy (in units of GPa nm) for 55 structures of 1T' W-S-Te and W-Se-Te monolayers. (4) 1Tp_WXTe_nonlinear_i (X=S, Se; i=x, y) includes the in-plane stress (GPa nm) under the uniaxial strain along x and y directions up to 20 % with an increment of 2 % for 1T' structures with the index from 20 to 54.