README.md

wbm-random-pbe52-equilibrium-2025.1.json.gz

• Relaxed structure, un-/corrected energy and un-/corrected formation energy per atom of random sampled structures in WBM downloaded in Jan 2025.
• Excludes deprecated structures, see Materials Project Documentation and pymatgen#2968 for details.
• Corrects energy using MaterialsProject2020Compatibility.
• Uses PBE PAW datasets version 52.
• 972 materials.

mp-binary-pbe-elasticity-2025.1.json.gz

• Elastic moduli of binaries in Materials Project downloaded in Jan 2025.
• Excludes K > 500 and G > 500 structures as well as a few bad structures.
• 3953 materials.

mp-pbe-elasticity-2025.3.json.gz

• All available elastic moduli in Materials Project downloaded in Mar 2025.
• Excludes K <= 0, K > 500 and G <= 0, G > 500 structures.
• Excludes H2, N2, O2, F2, Cl2, He, Xe, Ne, Kr, Ar
• Excludes materials with density < 0.5 (less dense than Li, the least density solid element)
• 12122 materials.

alexandria-binary-pbe-phonon-2025.1.json.gz

• Heat capacity at 300 K of binaries in Alexandria Materials Database downloaded in Jan 2025.
• Excludes deprecated structures.
• 1170 materials.

alexandria-pbe-phonon-2025.3.json.gz

• All available heat capacity at 300 K in Alexandria Materials Database downloaded in Mar 2025.
• Excludes deprecated structures.
• 9865 materials.

wbm-high-energy-states.json.gz

• All available forces in WBM high energy states downloaded in Jan 2025.
• Uses PBE PAW datasets version 52.
• 972 materials, 9308 structures.

mvl-batt-sub-pbe-diffusion-2025.5.json.gz

• Mean square displacement, diffusion coefficient and ionic conductivity at various temperatures of well-known battery materials studied by Materials Virtual Lab over the past decade, collated in May 2025.
• Li3ClO, Li10Ge(PS6)2, Li3PS4, Li6PS5Cl, Li3YBr6, Li3YCl6, Na2ZrCl6, Na3PS4, Na3Zr2Si2PO12, Na5YZrCl12.
• 101 calculations.