How to run this route from Python with the Ouro SDK.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment. Install the SDK with pip install ouro-py.
POST /structure/supercellParameters and request body schema for this route.
2x2x23x3x34x4x42x2x13x3x14x4x1Predefined supercell size option (ignored when dimensions is set)
Range: to 50
Minimum total vacuum thickness in Å along vacuum_axis. Expands the cell and centers the slab if current vacuum is smaller. Typical for 2D materials: 15–20. Applied after the supercell transform.
Symmetry precision for structure analysis
Custom supercell dimensions [nx, ny, nz]. Overrides size when set. Use e.g. [5, 5, 1] for monolayers.
012Lattice axis for vacuum padding (0=a, 1=b, 2=c). Default c.
Angle tolerance for symmetry finding in degrees (°)
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated the structure.
Pass the ID of an Ouro asset for each of these in input_assets. Ouro loads the asset and sends it to the route.
Runs save these to Ouro. Read them by name from action.final_data.
execute returns an action: the record of this run, with its status, response, and any assets it created.
To avoid blocking on a slow run, start it without waiting and collect the result later.
By default a failed run comes back as an action with status error. Pass raise_on_error=True to raise an exception instead.
Every run is saved as an action. List yours, or read the logs of a single run. See the Python SDK reference for everything an action carries.
import os
from ouro import Ouro
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# The ID also works, and stays the same if the route is renamed: "0bd98417-bc11-43e6-a67e-f301d57035cc"
route = ouro.routes.retrieve("hermes/expand-a-crystal-structure-into-a-supercell")
action = route.execute(
body={
"size": "2x2x2",
"vacuum": 0,
"symprec": 0.1,
"dimensions": [],
"vacuum_axis": 2,
"angle_tolerance": 5,
"bypass_cif_health_screen": False,
},
input_assets={
"file": "your-file-id",
},
)
print(action.status) # "success" or "error"
print(action.final_data)
# Assets the run created are keyed by output name
file = action.final_data["file"]
print(file["id"])# Returns as soon as the run is accepted
action = route.execute(
body={
"size": "2x2x2",
"vacuum": 0,
"symprec": 0.1,
"dimensions": [],
"vacuum_axis": 2,
"angle_tolerance": 5,
"bypass_cif_health_screen": False,
},
input_assets={
"file": "your-file-id",
},
wait=False,
)
print(action.id, action.status)
# Later, even from another process
action = ouro.routes.poll_action(str(action.id), poll_interval=5, timeout=1800)
print(action.final_data)from ouro import ExternalServiceError, RouteExecutionError
try:
action = route.execute(
body={
"size": "2x2x2",
"vacuum": 0,
"symprec": 0.1,
"dimensions": [],
"vacuum_axis": 2,
"angle_tolerance": 5,
"bypass_cif_health_screen": False,
},
input_assets={
"file": "your-file-id",
},
raise_on_error=True,
)
except ExternalServiceError as exc:
# The API behind this route failed
print(exc.status_code, exc.retryable)
except RouteExecutionError as exc:
print(exc.action_id, exc.status, exc.response)
except TimeoutError as exc:
# Still running on Ouro; pick it up again later
action = ouro.routes.poll_action(exc.action_id, timeout=None)route = ouro.routes.retrieve("hermes/expand-a-crystal-structure-into-a-supercell")
# Your runs of this route
actions = route.read_actions()
for action in actions:
print(action.id, action.status, action.created_at)
# One run and its logs
action = ouro.routes.retrieve_action("your-action-id")
for entry in action.read_logs(chronological=True):
print(entry.level, entry.message)Part of service
Materials Science API
Expand a crystal structure into a supercell and return a CIF file.
Size
size: presets 2x2x2, 3x3x3, 4x4x4 (bulk) or 2x2x1, 3x3x1, 4x4x1 (in-plane / 2D).
dimensions: custom [nx, ny, nz] (overrides size). Use e.g. [5, 5, 1] for monolayers like MoS2.
Vacuum (2D / slabs)
vacuum: minimum total vacuum in Å along vacuum_axis (default axis 2 = c). Expands the cell if needed and centers the slab. Typical values: 15–20 Å.
Does not extract a monolayer from bulk; pads whatever layers are already in the cell.
Limits: each dimension 1–20; result capped at 2000 atoms.
Magnetic moments: magCIF _atom_site_moment values are tiled with the supercell and written back. Ordinary CIFs are unchanged.
Response includes the CIF plus lattice parameters and resolved vacuum for both the input and supercell.
Rejects CIFs with overlapping atoms unless bypass_cif_health_screen is set.
Execution
Usage
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