Insert interstitial dopant atoms into a host crystal structure at a specified concentration. Provide a CIF file, a dopant element (e.g. C, B, N), and a target fraction, and receive a new CIF with the dopant atoms placed at interstitial sites. Useful for setting up defect or alloying calculations.
Learn how to interact with this route using the Ouro SDK or REST API.
API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.
Parameters and request body schema for this route.
Dopant element symbol (e.g. C, B, S)
Range: to 0.5
Dopant fraction relative to host atoms (e.g. 0.05 = 5%)
Skip CIF validity checks (parse failure, empty structure, overlapping atoms closer than 0.5 Å). Use only when you have already validated the structure.
Get route metadata including name, visibility, description, and endpoint details. You can retrieve by route ID or identifier.
Execute the route endpoint with request body, query parameters, path parameters, or asset IDs.
Get the request and response history for this route. Actions are especially useful for long-running routes where you can poll the status and retrieve the response when ready.
import os
from ouro import Ouro
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
# Option 1: Retrieve by route ID
route_id = "be1c9062-9c73-4c56-a91f-6fbbbcad6d4f"
route = ouro.routes.retrieve(route_id)
# Option 2: Retrieve by route identifier (username/route-name)
route_identifier = "mmoderwell/create-an-interstitially-doped-structure"
route = ouro.routes.retrieve(route_identifier)
print(route.name, route.visibility)
print(route.metadata)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/create-an-interstitially-doped-structure")
# Execute the route
action = route.execute(
body={
'element': 'C',
'fraction': 0.05,
'bypass_cif_health_screen': False
},
assets={
'structure': 'your-file-id'
},
)
print(action.final_data)# Retrieve the route
route = ouro.routes.retrieve("mmoderwell/create-an-interstitially-doped-structure")
# Read all actions (request/response history) for this route
actions = route.read_actions()
print(actions)
# Actions are especially useful for long-running routes
# You can poll the status and retrieve the response when ready
for action in actions:
print(f"Action ID: {action['id']}")
print(f"Status: {action['status']}")
print(f"Response: {action.get('response_data')}")Execution
Usage
22 callsView historyInterstitial Doping Documentation
Interstitial Doping is a tool that helps place extra atoms inside crystal structures. It uses a physics-informed approach to find likely interstitial sites with Voronoi tessellation, and then ranks these sites by how well they fit the dopant atom and how favorable the surrounding chemistry is. The method works in periodic crystals by expanding the cell into a small supercell, performing the analysis, and then mapping the results back to the original structure. It characterizes each potential site by void size, coordination, geometry, and nearby atoms, and it scores them to guide dopant placement. Dopants are added one by one while maintaining minimum distances to hosts and to other dopants. This is designed for fast, high‑throughput screening and does not perform energy calculations or structural relaxations; users should relax all structures with DFT afterward.
Interstitial doping endpoint added
This interstitial doping implementation offers researchers a systematic, reproducible approach to generating initial doped structures.