⚠

MRO regime — known issue. The medium-range-order (MRO) structures in this dataset were generated with an incorrect relative density (0.88 instead of the intended 0.92). All MRO data — structures, g(r)/ADF, energies and diffraction — is provisional and will be regenerated; exclude MRO or treat it as preliminary. The other five regimes are unaffected.

Get the data

Explore the full dataset of disordered structures here in the browser or download any individual structure directly. The full dataset is freely available upon request.

Metadata table (CSV)

Every structure's properties (composition, regime, cell, density, MACE energy and forces, convergence, etc.) as one CSV.

Individual structures

Download single structures either through the ↓ download button in the browse table has a ↓ download link or on the structure's individual detail page. Files are the structure's final relaxed snapshot in extended-XYZ format.

Precision: in-browser downloads are rebuilt from the display data, so positions are quantized to ≈0.005 Å. For better precision (float64), email ehrdt@stanford.edu.

The complete dataset

A public, citable download of the full corpus (exact float64 structures) is coming soon. For now, it is freely available on request at: ehrdt@stanford.edu

File format

dataset.csv — one row per structure; composition, mp-id, regime, seed, cell, density, MACE energy/forces, convergence, and the structure's download path.
<structure_id>.xyz — the final relaxed structure in extended XYZ. The comment line carries Lattice="ax ay az bx by bz cx cy cz" and Properties=species:S:1:pos:R:3. Load with ase.io.read(path).