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Phonon DOS

Visualize and compare phonon density of states from JARVIS-DFT. Vibrational spectra fetched from JARVIS XML pages via Webpage.get_dft_phonon_dos(). Includes filtering of non-DOS keys (elastic properties, metadata) that leak from the XML parser.

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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 — phonon DOS fetched via jarvis.db.webpages.Webpage.get_dft_phonon_dos().

Endpoints

POST /phonon_dos/search — Search materials

curl -X POST "https://atomgpt.org/phonon_dos/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/phonon_dos/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"
bandgap_min float null Min OptB88vdW band gap (eV)
bandgap_max float null Max OptB88vdW band gap (eV)
spacegroup string null Space group substring

Response fields: jid, formula, spacegroup, optb88vdw_bandgap, mbj_bandgap, magmom.

Note

Pre-filtered to materials with bulk_modulus_kv != 'na' (materials with mechanical data tend to have phonon DOS).

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

Fetch phonon DOS spectrum for a single material. Returns frequency axis and DOS channels.

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

Response:

{
  "jid": "JVASP-1002",
  "formula": "Si",
  "bandgap": 0.611,
  "frequencies": [0.0, 0.5, 1.0, ...],
  "components": {
    "Total": [0.0, 0.12, 0.35, ...]
  }
}

Frequency axis searched across keys: frequencies, frequency, phonon_dos_frequencies, omega. Non-DOS keys (elastic constants, metadata scalars) are filtered out. Only arrays matching the frequency axis length are included as channels.

Python Examples

import requests

response = requests.post(
    "https://atomgpt.org/phonon_dos/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/phonon_dos/data/JVASP-1002",
    headers={"Authorization": "Bearer sk-XYZ"},
)
data = response.json()
print(f"{data['formula']} — {len(data['frequencies'])} frequency points")
print(f"Max frequency: {max(data['frequencies']):.1f} THz")

AGAPI Agent

from agapi.agents import AGAPIAgent
import os

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

References