Download
CIF2Cell is a tool to generate the geometrical setup for various electronic structure codes from a CIF (Crystallographic Information Framework) file. The program currently supports output for a number of popular electronic structure programs, including ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP. Also exports some related formats like .coo, .cfg and .xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.
Features
- Generation of crystallographic cells from CIF file data
- Exports many different electronic structure program formats (ABINIT, ASE, CASTEP, CP2K, CPMD, CRYSTAL09, Elk, EMTO, Exciting, Fleur, FHI-aims, Hutsepot, MOPAC, Quantum Espresso, RSPt, Siesta, SPR-KKR, VASP) as well as some other related formats (.coo, .cfg and .xyz).
- Advanced supercell generation
- Manual/Tutorial
- Stability tested against the Crystallography Open Database and ICSD.
- Documented soure code
License
GNU General Public License version 3.0 (GPLv3)Follow CIF2Cell
Other Useful Business Software
MongoDB Atlas runs apps anywhere
MongoDB Atlas gives you the freedom to build and run modern applications anywhere—across AWS, Azure, and Google Cloud. With global availability in over 115 regions, Atlas lets you deploy close to your users, meet compliance needs, and scale with confidence across any geography.
Rate This Project
Login To Rate This Project
User Reviews
-
This is a very useful tool. A must have in Condensate Matter research.
-
Fantastic tool, and thank you! Saved me a lot of time, as I didn't have to modify my own codes (e.g., writing the symmetry operations) for generating structures (vasp, xyz etc) for every new material I studied.
-
Excellent! I would like if there will be pwscf outcome option for Quantum Esspresso...but I use the outcome of ELK at the moment...but, if that option is available, it will be great!
-
Very good Software.