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Informations sur le fichier

Taille du fichier
10,540,885 octets
MD5
1f20c342aab6e4df415a7f8842a7e901

Description du projet

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, Exciting, Fleur, FHI-aims, RSPt, Siesta, SPR-KKR, VASP and xyz-files. The program has been published in Computer Physics Communications 182 (2011) 1183–1186. Please cite generously.