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The crystal structure of a neodymium magnet. It is a permanent magnet made from an alloy of neodymium, iron, and boron to form the Nd2Fe14B tetragonal crystalline structure. They are the most widely used type of rare-earth magnet.

Measured Curie temperatures for 39 magnets (16 rare-earth-free, 7 rare-earth, 16 gadolinium) and 4 controls with no Curie temperature, next to three predictions: Prophet mean field, Prophet Monte Carlo, and the CHGNet + CatBoost route. chgnetheldout_k is the same CHGNet model retrained without that compound's formula. Each row links its verified CIF and both route runs.

Every released entry of the Crystallography Open Database (COD): experimentally determined crystal structures of minerals, inorganic, metal-organic and organic compounds, one row per COD entry. Metadata for every entry: formula, cell, space group, temperature and pressure, R factor, method, and the paper it was published in (journal, year, DOI). The CIF itself for inorganic entries (no carbon-hydrogen compounds), as COD publishes it; the few largest lose the reflection data and SHELX files embedded in them. , and (sites in its primitive cell) describe that CIF as pymatgen reads it. is false for COD's few structures from calculations. and (retracted, warnings, errors) are COD's own. opens the entry on COD. Ouro's Crystal DB novelty check matches structures against these CIFs alongside Materials Project, Alexandria and GNoME. COD's data is in the public domain (CC0). Please acknowledge the original authors of each structure and cite COD: Gražulis et al., J. Appl. Cryst. 42, 726 (2009), doi:10.1107/S0021889809016690.

Diamond cubic Si (Fd-3m), 8-atom conventional cell, a = 5.4310 A at ~300 K. Known-answer control structure for the Thermoelectrics API Seebeck route (measured S of doped Si spans 300-1000 K at 1e18-1e20 cm^-3, n- and p-type). Validation record (pymatgen + ASE, 2026-09-23): formula Si, 8 sites, density 2.3291 g/cm3 vs 2.329 handbook, space group Fd-3m recovered at symprec 0.01 and 0.1, min pair distance 2.352 A (sqrt(3)*a/4), full occupancies, round-trips through pymatgen and ASE. Written as P1 with explicit sites, same format as the corrected TiNiSn control.