XRD Pro — COD-derived XRPD Database

SQLite database of simulated powder X-ray diffraction (XRPD) patterns compiled from the Crystallography Open Database (COD), including entries mirrored from the American Mineralogist Crystal Structure Database (AMCSD). Built and maintained by XRD Pro (https://github.com/ffurlanf/xrd-pro), an open-source phase identification tool. For each entry, the database stores the COD identifier, chemical formula, mineral name (when available), the deposited CIF, and a simulated XRPD pattern (d-spacing, 2θ, and relative intensity) computed from the deposited crystal structure using pymatgen's diffraction module. As of this snapshot, it contains 531,286 compiled entries, against the 535,084 identifiers COD published on the same date; the remainder are 3,772 records from which no pattern can be computed and 26 whose coordinates COD is holding until publication. This file is a point-in-time snapshot. New entries continue to be added to COD; to fill the gap since this snapshot, load the database in XRD Pro and run "Incremental Update from COD". Version 2.2 holds the same 531,286 entries as version 2.1 and corrects their d-spacings. In releases up to 2.1, the patterns of 519,797 entries had been computed at the Cu Kα weighted-average wavelength but converted to d-spacings with Cu Kα1, which left every d-spacing 0.083% too short; they are now exact, and every entry's stored lines were checked against the cell of its own CIF. The deposited CIF is now stored with every entry (79,138 entries of version 2.1 had none), without the embedded refinement files and reflection lists that some depositions carry, which the program does not use, so the database is smaller despite being more complete. The line index used by search-match has been rebuilt accordingly. The database is distributed as a single zip archive, cod.sqlite.zip (4.4 GB), holding one file, cod.sqlite (15.1 GB). Unzip it — a double click does it on macOS and Windows — and point XRD Pro at cod.sqlite. SHA-256 checksums: cod.sqlite.zip a622784d7cf298e23232e2d8e2f89b2e1acc0cbcbc6288a8dfac51a51558e43d; cod.sqlite 784ef15556e2f330c9925b0eaf7568b0d74c9ddffe440be8ac5a9a19e92deb65.