The CFL Format¶
A .cfl file is a format recognized by all programs based in the CrysFML library. The new FullProf Suite we are developing is entirely built on this library, so the .cfl format will be the main way to provide input to all programs in the suite.
A .cfl file is a collection of keyword-value pairs. Keywords are always character strings, while values can be either character strings or numbers. Character strings can be uppercase or lowercase. As an example, the panel below shows the description of the \(\mathrm{LiFePO_4}\) crystal structure in CFL format:
TITLE LiFePO4
! Unit cell parameters: a, b, c, alpha, beta, gamma
CELL 10.3006 5.9901 4.6782 90.0000 90.0000 90.0000
! Space Group
SPGR P n m a
! Atom-strings in the order: Label, Species, x, y, z, Biso, Occ [,2*Spin, charge]
ATOM Fe Fe 0.28250 0.25000 0.97390 0.00000 0.50000 0.00 2.00
ATOM Li Li 0.00000 0.00000 0.00000 0.00000 0.50000 0.00 1.00
ATOM O O 0.09300 0.25000 0.74100 0.00000 0.50000 0.00 -2.00
ATOM O O 0.46000 0.25000 0.20200 0.00000 0.50000 0.00 -2.00
ATOM O O 0.16700 0.04600 0.28200 0.00000 1.00000 0.00 -2.00
ATOM P P 0.09810 0.25000 0.41800 0.00000 0.50000 0.00 5.00
Throughout 2026, we will progressively add documentation for all keywords and their corresponding values recognized by the CFL format.