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CIF2Cell

Generating cells for electronic structure calculations from CIF files

5.0 Stars (7)
67 Downloads (This Week)
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Description

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.

CIF2Cell Web Site

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

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User Reviews

  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    This is a very useful tool. A must have in Condensate Matter research.

    Posted 01/21/2016
  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    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.

    Posted 04/29/2015
  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    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!

    Posted 02/17/2014
  • 1 of 5 2 of 5 3 of 5 4 of 5 5 of 5

    Very good Software.

    Posted 06/23/2013
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Additional Project Details

Intended Audience

Science/Research, Education, Advanced End Users

User Interface

Console/Terminal, Command-line

Programming Language

Python

Registered

2010-10-08

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