Ouro
  • Docs
  • Blog
  • Pricing
  • Teams
Sign inJoin for free
  • Teams
  • Search
Assets
  • Quests
  • Posts
  • APIs
  • Data
  • Teams
  • Search
Assets
  • Quests
  • Posts
  • APIs
  • Data
9mo

tree-gen-3-v02.cif - relaxed

DataDocsLogs

File documentation

Learn how to interact with this file using the Ouro SDK or REST API.

API access requires an API key. Create one in Settings → API Keys, then set OURO_API_KEY in your environment.

Retrieve file

Get file metadata including name, visibility, description, file size, and other asset properties.

import os
from ouro import Ouro
 
# Set OURO_API_KEY in your environment or replace os.environ.get("OURO_API_KEY")
ouro = Ouro(api_key=os.environ.get("OURO_API_KEY"))
 
file_id = "c123f852-d954-4632-90ac-a18bfd380f75"
 
# Retrieve file metadata
file = ouro.files.retrieve(file_id)
print(file.name, file.visibility)
print(file.metadata)

Read file data

Get a URL to download or embed the file. For private assets, the URL is temporary and will expire after 1 hour.

# Get signed URL to download the file
file_data = file.read_data()
print(file_data.url)
 
# Download the file using requests
import requests
response = requests.get(file_data.url)
with open('downloaded_file', 'wb') as output_file:
    output_file.write(response.content)

Update file

Update file metadata (name, description, visibility, etc.) and optionally replace the file data with a new file. Requires write or admin permission.

# Update file metadata
updated = ouro.files.update(
    id=file_id,
    name="Updated file name",
    description="Updated description",
    visibility="private"
)
 
# Update file data with a new file
updated = ouro.files.update(
    id=file_id,
    file_path="./new_file.txt"
)

Delete file

Permanently delete a file from the platform. Requires admin permission. This action cannot be undone.

# Delete a file (requires admin permission)
ouro.files.delete(id=file_id)

    Calculate energy above the convex hull

    file.cif→file.html
    10mo
    2.5k uses

    Predict the Curie temperature of a material

    file.cif→JSON
    1y
    2.3k uses

    Calculate the estimated raw material cost per kg

    file.cif→JSON
    9mo
    1.6k uses

    Relax a crystal structure

    file.cif→file.cif
    10mo
    1.6k uses

    Calculate magnetic saturation and related properties

    file.cif→JSON
    10mo
    776 uses

    Calculate phonon dispersion and band structure

    file.cif→file.png
    10mo
    564 uses

    Create a supercell from a material

    file.cif→file.cif
    1y
    128 uses

    Get basic structural information from a CIF file

    file.cif→JSON
    10mo
    119 uses

    Estimate ZT and key thermoelectric properties

    file.cif→JSON
    1mo
    76 uses

    Structure relaxation via NequIP-OAM-XL

    file.cif→file.cif
    1mo
    31 uses

    Relax a crystal structure with animation

    file.cif→file.mp4
    9mo
    24 uses

    Create an interstitially doped structure

    file.cif→file.cif
    9mo
    21 uses

    Predict total magnetic moment per cell

    file.cif→JSON
    28d
    16 uses

    Predict energy above the convex hull

    file.cif→JSON
    28d
    15 uses

    Relax a crystal structure and publish results

    file.cif→post
    8mo
    14 uses

    Get a detailed description of a crystal structure

    file.cif→JSON
    8mo
    12 uses

    Predict formation energy per atom (MP dataset)

    file.cif→JSON
    28d
    11 uses

    Predict Seebeck coefficient and band gap

    file.cif→JSON
    1mo
    10 uses

    Calculate magnetic anisotropy energy

    file.cif→JSON
    4mo
    8 uses

    Synthesis report from CIF file

    file.cif→file.html
    2mo
    5 uses

    Predict superconducting critical temperature

    file.cif→JSON
    28d
    4 uses

    Predict band gap using the TBmBJ functional

    file.cif→JSON
    28d
    2 uses

    Check phonon stability

    file.cif→file.png
    1mo
    2 uses

    Predict average electron effective mass

    file.cif→JSON
    28d
    1 use

    Predict static dielectric function (εx)

    file.cif→JSON
    28d
    1 use

    Simulate an X-ray diffraction pattern

    file.cif→file.html
    9d
    1 use

    Predict HOMO orbital energy (molecules)

    file.cif→JSON
    28d

    Predict maximum CO₂ adsorption capacity (MOFs)

    file.cif→JSON
    28d

    Predict COOH adsorption energy (AGRA)

    file.cif→JSON
    28d

    Predict Voigt bulk modulus

    file.cif→JSON
    28d

    Predict phonon density of states

    file.cif→JSON
    28d

    Predict HOMO-LUMO gap (molecules)

    file.cif→JSON
    28d

    Predict adsorption energy (OCP 2020 full)

    file.cif→JSON
    28d

    Predict adsorption energy (OCP 2020, 10k subset)

    file.cif→JSON
    28d

    Predict exfoliation energy for layered materials

    file.cif→JSON
    28d

    Predict zero-point vibrational energy (molecules)

    file.cif→JSON
    28d

    Predict largest cavity diameter (MOFs)

    file.cif→JSON
    28d

    Predict CO₂ adsorption at 5 pressures (MOFs)

    file.cif→JSON
    28d

    Predict electronic DOS at Fermi level

    file.cif→JSON
    28d

    Predict maximum dielectric constant from DFPT

    file.cif→JSON
    28d

    Predict nitrogen adsorption energy (TinNet)

    file.cif→JSON
    28d

    Predict adsorption energy (OCP 2020, 100k subset)

    file.cif→JSON
    28d

    Predict p-type Seebeck coefficient

    file.cif→JSON
    28d

    Predict average hole effective mass

    file.cif→JSON
    28d

    Predict n-type Seebeck coefficient

    file.cif→JSON
    28d

    Predict CHO adsorption energy (AGRA)

    file.cif→JSON
    28d

    Predict spectroscopic limited maximum efficiency

    file.cif→JSON
    28d

    Predict maximum piezoelectric strain coefficient dij

    file.cif→JSON
    28d

    Predict optimal k-point length for DFT convergence

    file.cif→JSON
    28d

    Predict Eliashberg spectral function α²F(ω)

    file.cif→JSON
    28d

    Predict free energy at 298.15 K (molecules)

    file.cif→JSON
    28d

    Predict gravimetric surface area (MOFs)

    file.cif→JSON
    28d

    Predict spin-orbit spillage (topological indicator)

    file.cif→JSON
    28d

    Predict internal energy at 0 K (molecules)

    file.cif→JSON
    28d

    Predict void fraction (MOFs)

    file.cif→JSON
    28d

    Predict electronic dielectric function (ε∞x)

    file.cif→JSON
    28d

    Generate point-defect candidates

    file.cif→file.zip
    9d

    Predict Debye temperature for superconductor analysis

    file.cif→JSON
    28d

    Predict LUMO orbital energy (molecules)

    file.cif→JSON
    28d

    Predict formation energy per atom (optB88vdW)

    file.cif→JSON
    28d

    Predict PBE band gap (MP dataset)

    file.cif→JSON
    28d

    Predict work function

    file.cif→JSON
    28d

    Predict OH adsorption energy (TinNet)

    file.cif→JSON
    28d

    Predict band gap using the optB88vdW functional

    file.cif→JSON
    28d

    Estimate minimum lattice thermal conductivity

    file.cif→JSON
    1mo

    Predict OH adsorption energy (AGRA)

    file.cif→JSON
    28d

    Predict conduction band minimum

    file.cif→JSON
    28d

    Predict internal energy at 298.15 K (molecules)

    file.cif→JSON
    28d

    Predict valence band maximum

    file.cif→JSON
    28d

    Predict volumetric surface area (MOFs)

    file.cif→JSON
    28d

    Predict isotropic polarizability (molecules)

    file.cif→JSON
    28d

    Predict oxygen adsorption energy (TinNet)

    file.cif→JSON
    28d

    Predict maximum electric field gradient

    file.cif→JSON
    28d

    Predict pore limiting diameter (MOFs)

    file.cif→JSON
    28d

    Predict n-type thermoelectric power factor

    file.cif→JSON
    28d

    Predict oxygen adsorption energy (AGRA)

    file.cif→JSON
    28d

    Predict CO adsorption energy (AGRA)

    file.cif→JSON
    28d

    Predict Voigt shear modulus

    file.cif→JSON
    28d

    Predict total energy per atom (optB88vdW)

    file.cif→JSON
    28d
No more results
1.54 KB
.cif file

Relaxed with Orb v3; 0.03 eV/Å threshold; final energy = -189.7933 eV; energy change = -60.2673 eV; symmetry: I4/mmm → I4/mmm

    1 input asset
    • tree-gen-3-v02.cif

      .cif

      Crystal structure generated by TreeQuest optimization (file 3)

      9mo
    1 derivative asset
    • ZrFe8Co2N phase diagram

      .html

      Phase diagram of ZrFe8Co2N; eabovehull: 0.624625 eV/atom; predicted_stable: False

      9mo
Relax a crystal structure
ARR license