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Vacancy Explorer

Browse, search, and visualize vacancy formation energies from the JARVIS vacancy database (464 entries). Filter by bulk formula, vacancy element, Wyckoff position, material type, and formation energy range. Each entry includes bulk and defective structures, chemical potentials, and energetics.

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Overview

Data Source

JARVIS vacancydb — 464 vacancy defect entries from jarvis.db.figshare.data('vacancydb').

Endpoints

POST /vacancy/search — Search materials

curl -X POST "https://atomgpt.org/vacancy/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{"formula": "Si"}'
Field Type Description
formula string Bulk formula substring
jid string JARVIS ID substring
symbol string Vacancy element symbol
wycoff string Wyckoff position
material_type string Material type (metal, semiconductor, etc.)
ef_min float Min formation energy (eV)
ef_max float Max formation energy (eV)

Response fields: id, jid, bulk_formula, symbol, wycoff, ef, material_type, chem_pot, bulk_energy, defective_energy.

GET /vacancy/data/{defect_id} — Fetch full vacancy defect record by defect ID.

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

Response:

{
  "id": "JVASP-867_Cu_a",
  "jid": "JVASP-867",
  "bulk_formula": "Cu",
  "symbol": "Cu",
  "wycoff": "a",
  "ef": 1.234,
  "chem_pot": -3.456,
  "bulk_energy": -14.567,
  "defective_energy": -10.234,
  "material_type": "metal",
  "bulk": {"n_atoms": 4, "elements": ["Cu"], "abc": [3.61, 3.61, 3.61], "angles": [90.0, 90.0, 90.0]},
  "defective": {"n_atoms": 3, "elements": ["Cu"], "abc": [3.61, 3.61, 3.61], "angles": [90.0, 90.0, 90.0]}
}

Formation energy: E_f = E_defective - E_bulk + μ_element. Defect ID format: {JID}_{element}_{wyckoff} (e.g. JVASP-867_Cu_a).

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/vacancy/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/vacancy/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
print(f"{data['bulk_formula']} vacancy at {data['symbol']} ({data['wycoff']})")
print(f"  Formation energy: {data['ef']:.3f} eV")
print(f"  Bulk atoms: {data['bulk']['n_atoms']}, Defective: {data['defective']['n_atoms']}")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

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

References