File formats

Files read

Format	Contents read
CRYSTAL .out	structure and symmetry, the parameters and results of the calculation, vibrational modes, elastic tensor, equation of state and anharmonic data, according to what the run contains
CRYSTAL .gui / .f34	structure and symmetry
.cif	structure

These files may also be opened by dropping them on the window. Each file opens in a tab of its own.

Import into the current structure

File → Import atoms into structure… reads .xyz, .pdb and .cif files and adds their atoms to the structure already loaded, without replacing it. A file dropped on a window which already contains a structure is imported in the same way, into the tab on screen, unless it is dropped together with files that open tabs of their own, in which case it is left out.

An .xyz or a .pdb holds coordinates and nothing else, with no cell and no calculation behind it, so it is only ever added to a structure and never opened as one. With no structure open there is nothing for it to join, and the window says so rather than taking it.

Data files read for the plots

The files a PROPERTIES (.d3) run leaves beside the output:

BAND.DAT, *.BAND	electronic band structures
DOSS.DAT, *.DOSS	densities of states
fort.25, *.f25	either of those, and charge-density maps
DENS_CUBE.DAT, SPIN_CUBE.DAT, POT_CUBE.DAT, *.cube	charge density, spin density and electrostatic potential on a 3D grid
fort.31, *.f31	the same grids in the DLV format
Molden files	crystalline orbitals
.d3 decks	the band path’s own point names

These files are searched for in the folder of the output that is open, which is where CRYSTAL leaves them, and are recognised by their extension and their content, never by the rest of their name, which is rewritten freely, so that the appropriate file is proposed when a folder contains several runs. A fort.25 file does not record the shrinking factor of the tick labels of a band structure; the corners of the path then keep their coordinates unless the deck which produced them is present.

Files written

.gui, .cif	the structure, symmetry-reduced
.d12	a CRYSTAL calculation
.d3	a properties run
PNG, JPEG, TIFF, SVG, PDF, EPS	the 3D view or the Brillouin zone
GIF, numbered frames	phonon animations
MP4, MOV, WebM	phonon animations, with CRYSTALLine[video]