r2SCAN, SCAN, and PBEsol calcluations for 6,307 solid materials

This data file contains density functional theory
calculations for approximately 6,000 crystalline solid materials, each computed
using the PBEsol, SCAN, and r2SCAN functionals. Note that all DFT
calculations contained here are also available via the Materials Project API Tasks
endpoint by querying for the `parameters["task_id"]` attribute of each
ComputedStructureEntry (see below). These task_ids uniquely identify each
individual DFT calculation.

This data differs slightly from the data returned by the API
in that it contains additional metadata pertaining to the computed bandgap,
formation energy, degree of electron localization, and computational time for
each material.

The datafile is structured as a serialized list of python
dictionaries which can be loaded into memory using the 'monty.serialization.loadfn'
function.

Each dictionary is similar to a 'materials
document' object returned by the Materials Project API. This document
contains information about the composition of the material and pymatgen ComputedStructureEntry
objects for each of the three DFT calculations.

Specifically, every document contains the following keys:

·
'material_id' - the unique identifier of the material in
the Materials Project Database. Note that this ID is distinct from the task_id associated with each ComputedStructureEntry. task_ids uniquely identify individual DFT calculations whereas the material_id uniquely identifies a material (i.e., a structure)

·
'formula_pretty' – the chemical formula
of the material

·
'elements’ – list of chemical elements in
the material

·
'nelements' – number of elements in the
material (e.g. 2 for a binary material)

·
'chemsys' – chemical system of the
material (e.g. ‘Cl-Na’ for sodium chloride)

·
'composition' – pymatgen Composition
object for the material

·
'entries' – dictionary of ComputedStructureEntry
for each DFT calculation performed on this material. Keys are ‘r2scan`, `scan`,
and `pbesol`.

·
'compound_type' – Category of the
material. ‘Weakly-bound’, ‘Strongly-bound’ or ‘U, Np, Pu’