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Open a CIF

CrystalExplorer reads crystal structures from Crystallographic Information Files (CIF).

To open a CIF, either:

  • Click the Open File button on the Main Toolbar, or
  • Choose File → Open from the Main Menu

Each time a CIF is opened, CrystalExplorer adds all the crystal structures contained within it to the current project.

A list of all the crystal structures is shown in the selection box in the top-right of the main window.

Clicking in the selection box on a chosen crystal will cause it to be displayed in the graphics window.

Show Crystal Information

This button on the far right of the top toolbar provides a wealth of information about the analysis of the crystal structure under consideration. It has four tabs:

  • Crystal - Summarizes brief details from the CIF.
  • Atoms - Gives two lists of coordinates for atoms in the graphics window, the first in Cartesian coordinates (Å) and the second in crystal fractional coordinates.
  • Surface - Provides a convenient summary of detailed information about each molecular surface: minimum, maximum and mean values of surface properties; details of breakdown (%) of the Hirshfeld surface associated with atom···atom filtering of fingerprint plots; fragment patch information; surface property statistics (especially useful when mapping the electrostatic potential on surfaces).
  • Energies - Details of energy components and total energies resulting from computation of model energies for molecule/ion pairs.

Context Menu

Right-clicking in the graphics window brings up the Context Menu and allows fast access to many common operations.

The options presented depend on whether you right-clicked on the background, an atom or a surface i.e. they depend on the context in which you right-clicked.