Main properties of homogeneous solids as obtained by means of first principle high throughput calculations are reported. The Vienna Ab Initio Simulation Package (VASP), pymatgen, atomate, and the FireWorks platform are used.
The PDF version of the table can be downloaded here.
Notes:
– Most of the Material IDs correspond to the Materials Project IDs reachable at https://materialsproject.org.
– The Perdew–Burke–Ernzerhof (PBE) for the Generalized Gradient Approximation (GGA) of the exchange-correlation functional is used (John P. Perdew, Kieron Burke, and Matthias Ernzerhof Phys. Rev. Lett. 77, 3865 (1996)).
– The lattice constants reported for the hexagonal crystals correspond to the in plane (a) and vertical (c) cell edges. They are obtained with a variable cell relaxation.
– The bulk moduli is calculated as the second derivative of the total energy with respect to the lattice constant by fitting the Birch-Murnaghan equation of state.
– The energy cutoff is converged with respect to the equilibrium volume and the bulk modulus using subsequent fits to the Birch-Murnaghan equation of states with increasing energy cutoff.
– The k-points mesh is converged with respect to the total energy of the systems. In the table, the optimal Monkhorst-Pack grid and the corresponding k-points density are reported (H. J. Monkhorst and J. D. Pack, Phys. Rev. B 13, 5188 (1976)).