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EFG Explorer

Visualize and compare electric field gradient (EFG) tensors from JARVIS-DFT for NMR/NQR applications. Per-site 3×3 EFG tensors with element and Wyckoff labels, max EFG (Vzz), and asymmetry parameter η. Data parsed from JARVIS XML <efg_raw_tensor> section.

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Overview

Data Source

JARVIS-DFT — EFG tensors parsed from JARVIS XML (<efg_raw_tensor> tag).

Endpoints

POST /efg/search — Search materials

curl -X POST "https://atomgpt.org/efg/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{"formula": "Si"}'

Standard search fields: formula, jid, elements, element_mode (any/all/exact), bandgap_min, bandgap_max, spacegroup. Max 500 results.

Note

Pre-filtered to materials with max_efg != 'na'.

GET /efg/data/{jid} — Fetch per-site 3×3 EFG tensors for a single material.

curl "https://atomgpt.org/efg/data/JVASP-1002" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "accept: application/json"

Response:

{
  "jid": "JVASP-1002",
  "formula": "Si",
  "bandgap": 0.611,
  "max_efg": 0.001,
  "max_efg_eta": null,
  "sites": [
    {
      "element": "Si",
      "wyckoff": "a",
      "tensor": [[0.001, 0.0, 0.0], [0.0, 0.001, 0.0], [0.0, 0.0, -0.002]]
    }
  ]
}

EFG tensor format in XML: Element,Wyckoff,xx,xy,xz,yx,yy,yz,zx,zy,zz; semicolon-separated sites. Returns per-site 3×3 tensor, element, Wyckoff label, plus scalar max_efg and max_efg_eta.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/efg/search",
    headers={
        "Authorization": "Bearer sk-XYZ",
        "accept": "application/json",
        "Content-Type": "application/json",
    },
    json={"formula": "Si"},
)
data = response.json()
print(f"Found {data['total']} entries")
for m in data["results"][:5]:
    print(f"  {m['jid']}: {m.get('formula', m.get('bulk_formula', ''))}")

import requests

response = requests.get(
    "https://atomgpt.org/efg/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
print(f"{data['formula']} — max EFG: {data['max_efg']}")
for site in data["sites"]:
    print(f"  {site['element']} ({site['wyckoff']}): Vzz={site['tensor'][2][2]:.4f}")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

agent = AGAPIAgent(api_key=os.environ.get("AGAPI_KEY"))
response = agent.query_sync("Show efg explorer for Silicon")
print(response)

References