BiSBr chalcohalide (Pnma, SbSI-type) · Files on Ouro

File documentation

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

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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 = "92dcb7a9-02e6-403f-8adb-a757cf99d7a5"
 
# 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)

976 B

.cif file

ARR license

Relax a crystal structure

file→file.cif

6.5k uses

Calculate energy above the convex hull

file→file.html

6.4k uses

Predict the Curie temperature of a material

file.cif→JSON

6.0k uses

Calculate magnetic saturation and related properties

file.cif→JSON

4.4k uses

Calculate magnetic anisotropy energy (MAE)

file.cif→JSON

8mo

3.3k uses

Calculate the estimated raw material cost per kg

file.cif→JSON

1.6k uses

Calculate phonon dispersion and band structure

file→file.png

594 uses

Predict a crystal property with ALIGNN

file.cif→JSON

10d

141 uses

Create a supercell from a crystal structure

file.cif→file.cif

140 uses

Get basic structural information from a CIF file

file.cif→JSON

122 uses

Estimate ZT and key thermoelectric properties

file.cif→JSON

4mo

88 uses

Structure relaxation via NequIP-OAM-XL

file.cif→file.cif

4mo

32 uses

Relax a crystal structure and publish results

file→post

11mo

31 uses

Relax a crystal structure with animation

file→file.mp4

28 uses

Predict Seebeck coefficient and band gap

file.cif→JSON

4mo

24 uses

Create an interstitially doped structure

file→file.cif

22 uses

Calculate magnetic anisotropy energy

file.cif→JSON

7mo

14 uses

Magnetic moments

file.cif→JSON

11 uses

Magnetic anisotropy energy

file.cif→JSON

7 uses

Simulate an X-ray diffraction pattern

file→file.xy

3mo

7 uses

Synthesis report from CIF file

file.cif→file.html

5mo

5 uses

Band structure

file.cif→JSON

4 uses

Check phonon stability

file.cif→file.png

4mo

3 uses

Ground-state SCF

file.cif→JSON

3 uses

Charge density

file.cif→JSON

2 uses

Density of states

file.cif→JSON

2 uses

Band gap

file.cif→JSON

2 uses

Projected density of states

file.cif→JSON

Generate surface slabs

file→file.zip

2mo

Generate point-defect candidates

file→file.zip

3mo

Estimate minimum lattice thermal conductivity

file.cif→JSON

4mo

Exchange couplings (TB2J)

file.cif→JSON

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BiSBr chalcohalide (Pnma, SbSI-type)

File documentation

Retrieve file

Read file data

Update file

Delete file

Relax a crystal structure

Calculate energy above the convex hull

Predict the Curie temperature of a material

Calculate magnetic saturation and related properties

Calculate magnetic anisotropy energy (MAE)

Calculate the estimated raw material cost per kg

Calculate phonon dispersion and band structure

Predict a crystal property with ALIGNN

Create a supercell from a crystal structure

Get basic structural information from a CIF file

Estimate ZT and key thermoelectric properties

Structure relaxation via NequIP-OAM-XL

Relax a crystal structure and publish results

Relax a crystal structure with animation

Predict Seebeck coefficient and band gap

Create an interstitially doped structure

Calculate magnetic anisotropy energy

Magnetic moments

Magnetic anisotropy energy

Simulate an X-ray diffraction pattern

Synthesis report from CIF file

Band structure

Check phonon stability

Ground-state SCF

Charge density

Density of states

Band gap

Projected density of states

Generate surface slabs

Generate point-defect candidates

Estimate minimum lattice thermal conductivity

Exchange couplings (TB2J)

BiSBr chalcohalide (Pnma, SbSI-type) - relaxed

Quasi-1D chalcohalides under Orb v3: Pnma collapses across the board, and two "optimizations" go uphill