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), 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 2.1 adds 2,005 entries over version 2.0. They are COD records the previous build could not read rather than records lacking structural data: the CIF is now read with a more tolerant parser, and a recovered structure is stored only where its contents agree with the formula the CIF itself declares. The database is distributed as a single zip archive, cod.sqlite.zip (5.2 GB), holding one file, cod.sqlite (17.9 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 02f6bfb353f321f677c658a5638eb67c8707f114488792642085cbfeb3eff259; cod.sqlite 9c59c666867167d38e048f15fd2bd13c93fadc988a66675bed050ad47d4fd071.