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README.md
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## Dataset files specifications
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- The file simply named "lematerial.cif" contains all 2,838,
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- The files whose name contain a crystal system name are crystal system specific subsets of the full dataset.
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The classification relies on the SpacegroupAnalyzer class of Pymatgen with default fractional coordinate tolerance of 0.01 and angle tolerance of 5.0 degrees.
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- The data in the subsets is not symmetrized in order to have all true atomic positions as given in the original dataset and not ones estimated by symmetry operations.
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### Subsets specifications
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- "lematerial_triclinics.cif" contains 101,024 triclinic structures
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- "lematerial_monoclinics.cif" contains 441,
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- "lematerial_orthorhombics.cif" contains 449,
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- "lematerial_tetragonals.cif" contains 905,
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- "lematerial_trigonals.cif" contains 272,
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- "lematerial_hexagonals.cif" contains 97,285 hexagonal structures
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- "lematerial_cubics.cif" contains 571,308 cubic structures
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- "lematerial_metastables.cif" contains 506,
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- "lematerial_metastables_w_energies.cif" is equivalent to "lematerial_metastables.cif" but total energies and energies above hull are added to data under the '_total_energy_pbe' and '_above_hull_energy_pbe' keys, respectively.
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## Dataset files specifications
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- The file simply named "lematerial.cif" contains all 2,838,953 structures that passed all curation steps mentioned above.
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- The files whose name contain a crystal system name are crystal system specific subsets of the full dataset.
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The classification relies on the SpacegroupAnalyzer class of Pymatgen with default fractional coordinate tolerance of 0.01 and angle tolerance of 5.0 degrees.
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- The data in the subsets is not symmetrized in order to have all true atomic positions as given in the original dataset and not ones estimated by symmetry operations.
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### Subsets specifications
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- "lematerial_triclinics.cif" contains 101,024 triclinic structures
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- "lematerial_monoclinics.cif" contains 441,922 monoclinic structures
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- "lematerial_orthorhombics.cif" contains 449,888 orthorhombic structures
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- "lematerial_tetragonals.cif" contains 905,269 tetragonal structures
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- "lematerial_trigonals.cif" contains 272,257 trigonal structures
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- "lematerial_hexagonals.cif" contains 97,285 hexagonal structures
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- "lematerial_cubics.cif" contains 571,308 cubic structures
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- "lematerial_metastables.cif" contains 506,853 metastable (Ehull <= 0.1 eV/atom) structures from any crystal system
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- "lematerial_metastables_w_energies.cif" is equivalent to "lematerial_metastables.cif" but total energies and energies above hull are added to data under the '_total_energy_pbe' and '_above_hull_energy_pbe' keys, respectively.
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