Tako DocsExport Structures and Artifacts
On this page
Move a specific file into another tool or communication channel. A standalone file rarely carries the complete reproducible workflow, so include enough context for reuse.
Procedure
Use the file/context export action for Explorer artifacts, or the format-specific commands under File for the active structure.
| Export | Best use | Context to include |
|---|---|---|
| POSCAR | Periodic VASP-style structure | Cell, selective flags, provenance |
| XYZ | Simple molecular coordinates | Charge/spin and method notes separately |
| extXYZ | Coordinates plus cell/metadata | Confirm downstream metadata compatibility |
| CIF | Crystallographic structure | Setting, occupancies, source identifier |
| Cube | Volumetric scalar field | Matching structure, units, grid meaning |
| JSON/CSV | Structured/raw numerical result | Schema, units, method, convergence |
| SVG/Plotly JSON | Figure/interactive view | Source data and axis/reference definitions |
| Markdown report | Human interpretation | Link supporting files/workspace |
Verify the export
Open the exported file independently. Confirm atom count/cell or data rows, units, metadata, plot axes, and that the recipient can identify the calculation and structure that produced it.
Troubleshooting
| Symptom | Fix |
|---|---|
| Cube export disabled | Open or pin a cube artifact first |
| CIF/POSCAR option unavailable | Active structure lacks a valid periodic cell |
| Metadata lost in XYZ | Use extXYZ or accompany it with explicit notes |
| Plot cannot be audited | Include source JSON/CSV and report/workspace |