Computational Electronic Structure Database (CompES-X)
CompES-X is a database of electronic structures predicted by the first-principles calculations for mono-element and multi-element crystalline inorganic compounds that are based on the experimental data of crystal structures (CIF file) of a broad range of materials collected in Inorganic Materials Database (AtomWork). The calculations are carried out mainly by using the first-principles plane wave pseudopotential method as implemented in VASP code. The entry of calculated electronic structure data is in one-to-one association with that of experimental data of crystal structures of inorganic compounds contained in AtomWork.
The predecessor of CompES-X is CompES that collects the electronic structure data calculated by the Full-potential Linear Augmented Plane Wave (FP-LAPW) method for more than 100 crystalline inorganic compounds and whose data are kept in CompES-X.
CompES-X provides the following data and information:
- Key parameters used in the first-principles calculations.
- Basic physics properties: lattice parameters, total energy, band gap of a crystal before and after geometry optimization.
- Electron density of states (DOS): total DOS, l- and site-projected DOS (l = 0, 1, 2, and 3 for s, p, d, and f, respectively).
- Electron band structure: En(k) for k along straight lines connecting high symmetry points. En(k): electron band energy, where n is band index and k is called the wavevector.
- Electron charge density: contour plot of all (sum of core and valence) or valence electron charge density in a given plane perpendicular to [001], [110], or [111] direction.
- Dynamically linking Inorganic Materials Database (AtomWork)
Number of open data
| Calculation method | Structure relaxation | Entries |
|---|---|---|
| PW-PAW | None | 27,653 (+6,538) |
| Relaxed | 27,277 (+6,256) | |
| FP-LAPAW | None | 0 |
| Relaxed | 153 |