Table of Contents

Crystallography Open Database (COD)

shapeXT provides seamless, direct access to the Crystallography Open Database (COD). With over 400,000 open-access crystal structures available, you can instantly fetch and visualize molecules, extended solids, and frameworks without having to manually download files from your web browser.


How to Import a Structure


  1. In the top menu bar, navigate to File → Import → Import Structure from COD…
  2. A dialog box will appear. Enter the 7-digit COD ID (1000000–9999999) of the desired structure.
  3. Click Import Structure (or press Enter).
  4. shapeXT will automatically fetch the data from the database and render the structure immediately.

If you do not know the ID of a specific compound, you can use the search mask on the official COD website to find it, and then plug the resulting 7-digit ID directly into shapeXT.


Example Structures

If you want to test the capabilities of shapeXT or need some quick examples for teaching and presentations, here is a curated list of interesting COD IDs covering various fields of chemistry:

COD ID Category Compound Short Description
1000041 Teaching Halite (NaCl) The classic face-centered cubic ionic lattice.
1011023 Teaching Water Ice Ih (H2O) Ordinary hexagonal water ice.
9011362 Teaching α-Sulfur (S8) The stable orthorhombic form of sulfur at room temperature, featuring visually distinct crown-shaped cyclic molecules.
3500015 Teaching Sucrose (C12H22O11) Standard table sugar.
2300259 Teaching Gypsum (CaSO4 · 2 H2O) Ordinary gypsum.
5910168 Teaching Copper Sulfate (CuSO4) Anhydrous form of copper(II) sulfate.
9007531 Solid State Rutile (TiO2) The common natural form of titanium dioxide.
1001452 Solid State YBCO (YBa2Cu3O7) A common high-temperature cuprate superconductor.
2101932 Organometallic Ferrocene (Fe(C5H5)2) A prototypical sandwich compound.
4112548 MOFs MOF-5 (IRMOF-1) A highly porous zinc-terephthalate framework.
2300380 MOFs HKUST-1 A copper-based MOF featuring secondary building units (paddlewheel nodes).
4504094 Biomimetic Zinc Porphyrin A metalloporphyrin framework.
1007043 Photochemistry Silver Phosphate (Ag3PO4) A robust visible-light-driven photocatalyst widely studied for solar water oxidation and organic pollutant degradation.
7101903 Organic Chemistry Omeprazole A complex pharmaceutical organic solid.