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Elastic Tensor

Visualize and compare the 6×6 elastic stiffness tensor Cij for any JARVIS-DFT material. Search by formula, elements, space group, and bulk/shear modulus ranges. The data endpoint returns the full tensor plus Voigt-Reuss-Hill derived mechanical properties (bulk/shear modulus, Young's modulus, Poisson ratio, Pugh ratio).

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Overview

Search materials by formula, JARVIS ID, elements, space group, or property ranges. Click any result to fetch and plot the full spectrum. All search results are capped at 500 entries.

Data Source

JARVIS-DFT — elastic_tensor field in dft_3d dataset (no XML fetch needed).

Endpoints

POST /elastic_tensor/search — Search materials

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

Search with elements:

curl -X POST "https://atomgpt.org/elastic_tensor/search" \
  -H "Authorization: Bearer sk-XYZ" \
  -H "Content-Type: application/json" \
  -H "accept: application/json" \
  -d '{
    "elements": ["Ti", "O"],
    "element_mode": "all"
  }'
Field Type Default Description
formula string null Chemical formula
jid string null Exact JARVIS ID
elements list[string] null Element symbols
element_mode string "any" "any", "all", or "exact"
bulk_modulus_min float null Min bulk modulus Kv (GPa)
bulk_modulus_max float null Max bulk modulus Kv (GPa)
shear_modulus_min float null Min shear modulus Gv (GPa)
shear_modulus_max float null Max shear modulus Gv (GPa)
spacegroup string null Space group substring

Response fields: jid, formula, spacegroup, crys, bulk_modulus_kv, shear_modulus_gv, poisson, density.

GET /elastic_tensor/data/{jid} — Fetch spectrum data

Fetch the full 6×6 elastic tensor and Voigt-Reuss-Hill derived properties for a single material.

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

Response:

{
  "jid": "JVASP-1002",
  "formula": "Si",
  "spacegroup": "Fd-3m",
  "crys": "cubic",
  "density": 2.329,
  "tensor": [[165.77, 63.93, 63.93, 0, 0, 0], ...],
  "derived": {
    "bulk_modulus_voigt": 97.88,
    "bulk_modulus_reuss": 97.88,
    "bulk_modulus_vrh": 97.88,
    "shear_modulus_voigt": 60.23,
    "shear_modulus_reuss": 49.73,
    "shear_modulus_vrh": 54.98,
    "youngs_modulus": 139.72,
    "poisson_ratio": 0.2703,
    "pugh_ratio": 1.78
  },
  "stored": {
    "bulk_modulus_kv": 97.88,
    "shear_modulus_gv": 60.23,
    "poisson": 0.27
  }
}

Tensor is 6×6 Voigt notation (GPa). Derived properties computed via Voigt-Reuss-Hill averaging. stored contains the pre-computed values from JARVIS-DFT for cross-reference.

Python Examples

import requests

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

import requests

response = requests.get(
    "https://atomgpt.org/elastic_tensor/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
d = data["derived"]
print(f"{data['formula']} ({data['crys']})")
print(f"  Bulk modulus (VRH): {d['bulk_modulus_vrh']} GPa")
print(f"  Shear modulus (VRH): {d['shear_modulus_vrh']} GPa")
print(f"  Young's modulus: {d['youngs_modulus']} GPa")
print(f"  Poisson ratio: {d['poisson_ratio']}")
print(f"  Pugh ratio: {d['pugh_ratio']}")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

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

References