Crystal Database¶
The Crystal Database provides functions to search and import crystal structures from two sources, selectable with the AMCSD and COD check boxes:
- AMCSD : the bundled American Mineralogist Crystal Structure Database (more than 20,000 structures).
- COD : the Crystallography Open Database. Because the file is large it is not bundled with the installer; the database file is downloaded automatically on first use. When the file is updated on the server, you are prompted to download it again.
Please cite the following references when using these databases.
When using AMCSD:
Downs, R.T. and Hall-Wallace, M. (2003) The American Mineralogist Crystal Structure Database. American Mineralogist 88, 247-250.
When using COD:
Gražulis, S. et al. (2009) Crystallography Open Database – an open-access collection of crystal structures. Journal of Applied Crystallography 42, 726-729.
Gražulis, S. et al. (2012) Crystallography Open Database (COD): an open-access collection of crystal structures and platform for world-wide collaboration. Nucleic Acids Research 40, D420-D427.
Keyboard & mouse shortcuts¶
This window has no modifier-key combinations; it is driven by ordinary clicks. The only non-obvious inputs are:
| Shortcut | Action |
|---|---|
| F1 | Open this page of the online manual |
| ENTER in any search field | Run the database search (same as the Search button) |
| Click a row in the result table | Load that crystal into the main window |
| Click an element in the Periodic table popup | Cycle its filter: ignore → must include → must exclude |
→ See 21. Keyboard & mouse shortcuts for every window at a glance.
Table¶
Displays crystals matching search criteria. Select a crystal to transfer to Main window's Crystal Information. Press Add or Replace to add to Crystal List.
Search options¶
Enter the search criteria below and press the Search button or the Enter key.
| Criterion | Description |
|---|---|
| Name | Crystal name |
| Element | Periodic table selector (may/must/must-not include) |
| Reference | Title, journal, author |
| Crystal system | Select crystal system |
| Cell Param | Lattice constants and error |
| d-spacing | Strongest reflection d-values and error |
| Density | Density and error |
Name¶
Free-text match against the crystal name. Partial matches are allowed.
Element¶
Press the Periodic Table button to open the element selector. Each element button cycles between three states:
- May or may not include (default — grey)
- Must include (green)
- Must exclude (red)
The three buttons at the top of the window reset every element to one of the three states in one click.
Reference¶
Free-text match against the publication metadata: paper title, journal name, and author list.
Crystal system¶
Restrict the search to a specific crystal system (Cubic, Tetragonal, Orthorhombic, Hexagonal, Trigonal, Monoclinic, Triclinic).
Cell parameter search¶
Enter target lattice constants a, b, c, α, β, γ and acceptable errors. Empty fields are treated as wildcards.
d-spacing¶
Enter the d-spacing of the strongest reflection (or several strong reflections) and an acceptable error. Useful when only the diffraction peak positions are known from an experiment.
Density¶
Filter by mass density (g/cm³) within an acceptable error band.