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Piezoelectric Explorer

Visualize and compare DFPT piezoelectric stress tensors eij (3×6 Voigt, C/m²) and IR intensity spectra from JARVIS-DFT. Data parsed from JARVIS XML <dfpt_piezoelectric_tensor> and <ir_intensity> sections.

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Overview

Data Source

JARVIS-DFT — DFPT piezoelectric tensor and IR intensity from JARVIS XML.

Endpoints

POST /piezoelectric/search — Search materials

curl -X POST "https://atomgpt.org/piezoelectric/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 dfpt_piezo_max_eij != 'na'.

GET /piezoelectric/data/{jid} — Fetch 3×6 piezoelectric stress tensor and IR intensity spectrum.

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

Response:

{
  "jid": "JVASP-5741",
  "formula": "AlN",
  "bandgap": 4.04,
  "max_piezo": 1.04,
  "piezo_tensor": [[e11,e12,e13,e14,e15,e16], [e21,...], [e31,...]],
  "ir": {"frequencies": [512.97, 532.99, ...], "intensities": [1.31, 0.85, ...]},
  "max_ir_mode": 532.99,
  "min_ir_mode": 512.97
}

Piezo tensor is 3×6 (3 Cartesian directions × 6 Voigt strain components). XML format: 6 columns separated by commas, each column has 3 rows separated by semicolons. IR format: freq1,freq2,...;intensity1,intensity2,.... Returns both tensor and IR when available.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/piezoelectric/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/piezoelectric/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
print(f"{data['formula']} — max piezo: {data['max_piezo']} C/m²")
if data["piezo_tensor"]:
    import numpy as np
    t = np.array(data["piezo_tensor"])
    print(f"  Tensor shape: {t.shape}, max |eij|: {np.abs(t).max():.3f}")
if data["ir"]:
    print(f"  IR modes: {len(data['ir']['frequencies'])}")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

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

References