Table 1.
JSON keys for metadata and their descriptions.
Key | Datatype | Description |
---|---|---|
material_id | string | IDs for entries in the 2Dmatpedia |
relative_id | string | IDs for where a 2D material is obtained from |
discovery_process | string | How a 2D materials is generated |
structure | dictionary | Relaxed crystal structure represented in dictionary |
formula | string | Chemical formula |
nelements | string | Number of elements in this material |
elements | list | List of elements in this material |
spacegroup | string | Space group number defined by The International Union of Crystallography |
point_group | string | Point group in Hermann-Mauguin notation |
bandgap | float | Energy band gap of this material |
is_gap_direct | Boolean | Is the material a direct gap |
is_metal | Boolean | Is the material metallic |
energy_per_atom | float | Energy per atom in eV without vdW correction |
energy_vdw_per_atom | float | Energy per atom in eV with vdW correction |
exfoliation_energy_per_atom | float | Exfoliation energy of the 2D material in eV/atom |
decomposition_energy_per_atom | float | Decomposition energy of the 2D material in eV/atom |
total_magnetization | float | Total magnetic moment in μB |