EFG¶

Visualize and compare electric field gradient (EFG) tensors from JARVIS-DFT for NMR/NQR applications. Vzz, asymmetry parameter η, quadrupole coupling constants parsed from JARVIS XML.

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Overview¶

Visualize and compare electric field gradient (EFG) tensors from JARVIS-DFT for NMR/NQR applications. Vzz, asymmetry parameter η, quadrupole coupling constants parsed from JARVIS XML.

Data Source

dft_3d (JARVIS XML)

Endpoints¶

GET /efg
POST /efg/search
GET /efg/data/{jid}

Request Models: EFGSearchRequest

Authentication

All POST endpoints require Authorization: Bearer YOUR_TOKEN.

API Example¶

import requests

response = requests.post(
    "https://atomgpt.org/efg/search",
    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 efg for Silicon")
print(response)

Reference¶

Nature Sci. Data 7, 362 (2020)