Hello,

I want to ask how Pymatgen decomposes the material. I saw for LPSC material (mp-985592: Li6PS5Cl (Cubic, F-43m, 216)) it decomposes to 8⁄13[Li₃PS₄]+3⁄13[Li₂S]+ 2⁄13[LiCl]. How are the factors calculated? What I see in LPSC is that there are 52 atoms per unit cell, and Li3Ps4 has 32, so it means we have 32/52 = 8/13. Likewise, 12/52 = 3/13 and 8/52 = 2/13. Ehull of LiCl is 0.020 eV/atom.

From this decomposition, does it mean the Ehull for LPSC and the sum of the Ehull of the decomposition should be the same? Calculating the zero-point energy (from phonopy at T = 0K) of products and reactants should have a small difference or none.

Thank you for clearing this decomposition.

Asif