Table 3. Description of metadata keys.

Key	Datatype	Description
material_id	string	Materials Project ID number
formula	string	Chemical formula
structure	string	Crystal structure in Crystallographic Informaiton File (CIF) format
high_forces	boolean	‘True’ if remnant interatomic forces are larger than 0.01 eV/Å
poscar	string	Crystal structure in the VASP-specific poscar format
kpoints	string	k-points in the VASP-specific kpoints format
incar	string	simulation parameters definition file in the VASP-specific incar format
potcar	string	names of the VASP pseudopotentials used for each element
point_group	string	Point group in Hermann-Mauguin notation
space_group	number	Space group number as defined by the International Union of Crystallography
nsites	number	number of atoms in the primitive cell
kpoint_density	number	Number of k-points in the first Brillouin zone per reciprocal atom