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Dataset
Materials project (2019 dump)
This dataset contains 133420 materials with formation energy per atom.
Processed from mp.2019.04.01.json
Download
Download link: materials-project.tar.gz
MD5 checksum c132f3781f32cd17f3a92aa6501b9531
Content
Bundled in materials-project.tar.gz
.
Index (index.json
)
list of dict:
index
(int) => index of the structure in data file.id
(str) => id of Materials Project.formula
(str) => formula.natoms
(int) => number of atoms.energy_pa
(float) => formation energy per atom.
Data (data.hdf5
)
fields:
structures
=> a group containing structure information.structures/cell
(float32) => lattice of the material.structures/natoms
(int32) => number of atoms.structures/energy_pa
(float32) => formation energy per atom.structures/atoms_ptr
(int64) => position of the first atom of the structures in theatoms
group.atoms
=> a group containing information about atoms.atoms/positions
(float32) => the positions of the atoms.atoms/atomic_number
(uint8) => the atomic number of the atoms.
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