schema · 31 fields
A database of perovskite dft
Automate extraction for "A database of perovskite dft". Extract structured, evidence-grounded data points directly from hundreds of papers with source page coordinates.
Schema Field Definitions (31)
| Field Name | Data Type | Description |
|---|---|---|
| chemical_formula | string | The reduced chemical formula of the perovskite material. Example: 'CH3NH3PbI3'. |
| crystal_system | string | The crystal system of the unit cell. Must be one of: Cubic, Tetragonal, Orthorhombic, Rhombohedral, Hexagonal, Monoclinic, Triclinic. |
| space_group_symbol | string | The Hermann-Mauguin symbol for the space group. Example: 'Pm-3m'. |
| lattice_parameter_a | number | The length of the unit cell vector a as a floating-point number. |
| lattice_parameter_a_unit | string | The unit for the lattice parameter a. Use Å for Angstroms. Example: 'Å'. |
| lattice_parameter_b | number | The length of the unit cell vector b as a floating-point number. |
| lattice_parameter_b_unit | string | The unit for the lattice parameter b. Use Å for Angstroms. Example: 'Å'. |
| lattice_parameter_c | number | The length of the unit cell vector c as a floating-point number. |
| lattice_parameter_c_unit | string | The unit for the lattice parameter c. Use Å for Angstroms. Example: 'Å'. |
| lattice_angle_alpha | number | The angle alpha of the unit cell as a floating-point number. |
| lattice_angle_alpha_unit | string | The unit for the lattice angle alpha. Use degrees. Example: 'degrees'. |
| lattice_angle_beta | number | The angle beta of the unit cell as a floating-point number. |
| lattice_angle_beta_unit | string | The unit for the lattice angle beta. Use degrees. Example: 'degrees'. |
| lattice_angle_gamma | number | The angle gamma of the unit cell as a floating-point number. |
| lattice_angle_gamma_unit | string | The unit for the lattice angle gamma. Use degrees. Example: 'degrees'. |
| software_package | string | The software used to perform the DFT calculations. Must be one of: VASP, Quantum ESPRESSO, CASTEP, CP2K, ABINIT, GPAW, FHI-aims. |
| dft_functional | string | The exchange-correlation functional used in the calculation. Must be one of: PBE, PBEsol, HSE06, B3LYP, SCAN, LDA, PW91. |
| cutoff_energy | number | The plane-wave cutoff energy used in the calculation as an integer or floating-point number. |
| cutoff_energy_unit | string | The unit for the cutoff energy. Use eV. Example: 'eV'. |
| k_point_grid | string | The K-point grid dimensions used for Brillouin zone sampling. Example: '4x4x4'. |
| pseudopotential_type | string | The type of pseudopotential or core treatment. Must be one of: PAW, USPP, Norm-conserving, AE. |
| spin_polarized | boolean | Was the calculation spin-polarized? Must be true or false. |
| soc_included | boolean | Was spin-orbit coupling (SOC) included in the calculation? Must be true or false. |
| band_gap_value | number | The calculated electronic band gap as a floating-point number. |
| band_gap_unit | string | The unit for the band gap value. Use eV. Example: 'eV'. |
| band_gap_type | string | The nature of the electronic band gap. Must be one of: Direct, Indirect, None. |
| formation_energy_per_atom | number | The calculated formation energy per atom as a floating-point number. |
| formation_energy_per_atom_unit | string | The unit for the formation energy. Use eV/atom. Example: 'eV/atom'. |
| is_metallic | boolean | Is the material predicted to be metallic by the calculation? Must be true or false. |
| magnetic_ordering | string | The type of magnetic ordering predicted. Must be one of: Non-magnetic, Ferromagnetic, Antiferromagnetic, Ferrimagnetic. |
| doi | string | The Digital Object Identifier (DOI) or a full bibliographic reference for the source paper. |
Data Verification Status Taxonomy
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Extracted
Value located and extracted from the full-text PDF by the Kateeb engine.
Model-Agreed
An independent second model produced a compatible value during automated second-pass review.
Human-Reviewed
A named researcher audited the value against the visual page coordinates.
Benchmark-Validated
Performance evaluated against a standardized, published evaluation protocol.
Replicated
An independent external research group reproduced the extraction and experimental result.