Accurate first-principles predictions of the structural, electronic, magnetic, and electrochemical properties of cathode materials can be key in the design of novel efficient Li-ion batteries. Spinel-
Doping MoS2 with Re is known to alter the electronic, structural, and tribological properties. Re-doped MoS2 has been previously mainly studied in the monolayer or few-layer form but can also be relev
Atomically detailed simulations have become an important complement to experimental studies of nanoporous materials. Large databases of crystalline porous material structures have been available for s
Structure of MAPbI 3 surface models in VASP format, with the slab thickness of 6 stoichiometric units, along (001) planes. These models were generated for the study published in reference 1.
