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Generate surface slabs · Routes on Ouro

3mo

Generate surface slabs

Use Docs History Logs

Input

Input structure*

Ouro will include this asset when running the route.

Max Slabs

Maximum number of slab structures to emit.. Must be between 1 and 200.

Primitive

Generate primitive slabs instead of conventional slabs.

Max Miller

Enumerate symmetrically distinct Miller indices up to this bound.. Must be between 1 and 4.

Symmetrize

Return symmetrized slabs when pymatgen can identify equivalent terminations.

Center Slab

Center each slab within the cell.

Min Slab Size

Minimum slab thickness in Å.. Must be greater than 0 and at most 40.

Miller Indices

Optional explicit Miller indices to generate instead of max_miller enumeration.

Min Vacuum Size

Minimum vacuum spacing in Å.. Must be greater than 0 and at most 40.

Bypass CIF health screen

Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated the structure.

Conventional Standard Structure

Convert the input to a conventional standard structure before slab generation.

Output
file.zip

3mo

Generate surface slabs

Use Docs History Logs

Input

Input structure*

Ouro will include this asset when running the route.

Max Slabs

Maximum number of slab structures to emit.. Must be between 1 and 200.

Primitive

Generate primitive slabs instead of conventional slabs.

Max Miller

Enumerate symmetrically distinct Miller indices up to this bound.. Must be between 1 and 4.

Symmetrize

Return symmetrized slabs when pymatgen can identify equivalent terminations.

Center Slab

Center each slab within the cell.

Min Slab Size

Minimum slab thickness in Å.. Must be greater than 0 and at most 40.

Miller Indices

Optional explicit Miller indices to generate instead of max_miller enumeration.

Min Vacuum Size

Minimum vacuum spacing in Å.. Must be greater than 0 and at most 40.

Bypass CIF health screen

Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated the structure.

Conventional Standard Structure

Convert the input to a conventional standard structure before slab generation.

Output
file.zip

Overview

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Overview

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Enumerate surface slabs from a bulk structure and return a zipped set of slab CIFs plus a manifest.

Part of service

Materials API

Enumerate surface slabs from a bulk structure and return a zipped set of slab CIFs plus a manifest.

Part of service

Materials API

Attribution

·v1.0.0

Execution

Usage

0 callsView history

Activity over timeSuccess

Attribution

·v1.0.0

Execution

Usage

0 callsView history

Activity over timeSuccess

ARR license

services

services

Generate surface slabs

Input

Output
file.zip

Generate surface slabs

Input

Output
file.zip

Overview

Overview

Attribution

Attribution

services

services

Generate surface slabs

Input

Outputs

Outputfile.zip

Generate surface slabs

Input

Outputs

Outputfile.zip

Overview

Overview

Attribution

Attribution

Output
file.zip

Output
file.zip