CIF2Cell

CIF2Cell is a versatile, Python-based command-line tool designed to parse a Crystallographic Information Framework (.cif) file and convert it into the exact crystal geometry formats required by various electronic structure and Density Functional Theory (DFT) codes. It extracts the space group, cell parameters, and Wyckoff positions from the CIF file, automatically projects the full atomic positions, and outputs clean geometry setups. How CIF2Cell Processes Crystal Geometry

CIF files typically store the bare minimum of structural data—the asymmetric unit (coordinates for just a few atoms) alongside symmetry operations or space group numbers. Parsing: The tool reads the file using the PyCIFRW library.

Symmetry Expansion: It applies the space group operations to generate the principal (conventional) unit cell.

Cell Reduction: By default, it automatically reduces the conventional unit cell to a primitive cell to minimize computational costs during DFT calculations. Core Commands and Common Workflows

To use the tool, you invoke it from your command terminal by passing the CIF file and specifying your desired program export flag. 1. Basic Conversion to Native DFT Formats

To generate basic geometry coordinates for specific software packages, use the program program flag (-p): cif2cell – PyPI