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Import a Structure

Page type: Task guide
On this page

Bring an existing molecular or periodic structure into Tako without losing track of whether it should become an independent structure tab or a layer in the current structure.

Before you begin

Decide which relationship you need:

IntentCommandResult
Work on the file independentlyFile > OpenNew structure tab
Combine or compare with the active structureFile > Import LayerNew layer in the active tab
Restore a complete Tako projectFile > Open on a workspace ZIPWorkspace files/tabs restored from archive

Keep the source file and its provenance outside Tako as well.

Procedure

Explorer panel showing the workspace file tree where imported structures and calculation folders appear

  1. Choose File > Open or the Open toolbar action for a new structure tab.
  2. Select a supported structure file such as POSCAR, XYZ/extXYZ, or CIF.
  3. Alternatively, activate the destination tab and choose File > Import Layer to combine the imported atoms with that structure.
  4. Wait for parsing to finish and inspect the viewport, formula, cell, and periodicity.
  5. Rename the tab or layer so its scientific role is clear.

For a workspace ZIP, inspect the restored Explorer tree before executing any included script.

Verify the result

CheckPass condition
Atom count/formulaMatches the source structure
CoordinatesNo collapsed atoms, extreme separations, or unintended wrapping
CellLattice vectors and dimensions match the source when periodic
PeriodicityMolecules are not accidentally treated as bulk crystals and vice versa
Layer/tab destinationImported atoms landed in the intended context
ProvenanceSource identifier and any transformations are recorded

Variants

  • Use the Library for bundled, named starting structures.
  • Use a Tako Script and await tako.input(path) when import is part of a reproducible workflow.
  • Use Open as structure on a calculation artifact to create a working structure from a final frame or saved output.

Troubleshooting

SymptomLikely causeFix
Structure is empty or malformedUnsupported/invalid file syntaxValidate the source file in its native format
Molecule has an unexpected boxFile contains cell/PBC metadataInspect and deliberately reset periodicity if appropriate
Imported object replaced your workOpen was used instead of Import LayerUndo if available, or reopen the intended files in separate tabs
Atoms overlap after layer importCoordinate origins/cells differTranslate/align only after checking units and cell conventions
CIF symmetry result differsSymmetry expansion or setting differsRecord the source setting and compare fractional coordinates