Wannier TB Bands¶

Wannier tight-binding Hamiltonian bandstructure and DOS. Selects material by JID from JARVIS-WTB database, downloads wannier90_hr.dat, computes band structure and DOS.

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Overview¶

Wannier tight-binding Hamiltonian bandstructure and DOS. Selects material by JID from JARVIS-WTB database, downloads wannier90_hr.dat, computes band structure and DOS.

Data Source

JARVIS-WTB (wannier90_hr.dat files)

Endpoints¶

GET /wtb
GET /wtb/options
POST /wtb/predict

Request Models: WtbPredictRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example¶

import requests

response = requests.post(
    "https://atomgpt.org/wtb/predict",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={"jid": "JVASP-1002"},
)
data = response.json()
print(data)

AGAPI Agent¶

from agapi.agents import AGAPIAgent
import os

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Show wannier tb bands for Silicon")
print(response)

Reference¶

Sci. Data 8, 106 (2021)