schema · 21 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 (21)
| Field Name | Data Type | Description |
|---|---|---|
| chemical_formula | string | The standardized chemical formula of the perovskite material. Example: 'CsPbI3'. |
| crystal_system | string | The crystal system of the perovskite. Must be one of: Cubic, Tetragonal, Orthorhombic, Monoclinic, Triclinic, Hexagonal, Trigonal. |
| space_group_symbol | string | The Hermann-Mauguin space group symbol. Example: 'Pm-3m'. |
| space_group_number | number | The International Union of Crystallography (IUCr) space group number as an integer from 1 to 230. |
| lattice_parameter_a | number | The lattice parameter 'a' obtained from DFT relaxation as a floating-point number. |
| lattice_parameter_a_unit | string | The unit for lattice parameter 'a'. Example: 'Å'. |
| lattice_parameter_b | number | The lattice parameter 'b' obtained from DFT relaxation as a floating-point number. |
| lattice_parameter_b_unit | string | The unit for lattice parameter 'b'. Example: 'Å'. |
| lattice_parameter_c | number | The lattice parameter 'c' obtained from DFT relaxation as a floating-point number. |
| lattice_parameter_c_unit | string | The unit for lattice parameter 'c'. Example: 'Å'. |
| band_gap | number | The calculated electronic band gap as a floating-point number. |
| band_gap_unit | string | The unit for the electronic band gap. Example: 'eV'. |
| band_gap_type | string | The nature of the electronic band gap. Must be one of: Direct, Indirect. |
| dft_functional | string | The exchange-correlation functional used in the calculation. Must be one of: PBE, PBEsol, HSE06, SCAN, LDA, B3LYP. |
| has_spin_orbit_coupling | boolean | Is spin-orbit coupling (SOC) included in the calculation? Must be true or false. |
| is_spin_polarized | boolean | Is the calculation spin-polarized (magnetic)? Must be true or false. |
| 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 per atom. Example: 'eV/atom'. |
| plane_wave_cutoff | number | The energy cutoff for the plane-wave basis set as a floating-point number. |
| plane_wave_cutoff_unit | string | The unit for the plane-wave cutoff energy. Example: 'eV'. |
| 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.