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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 = "b9fe810a-ff3f-474c-91ce-eac7cfec04bd"
# Retrieve file metadata
file = ouro.files.retrieve(file_id)
print(file.name, file.visibility)
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# 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 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"
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ouro.files.delete(id=file_id)Phase diagram of CsPbBr3 with Orb v3 conservative inf MPA; e_above_hull: 0.025956 eV/atom; predicted_stable: False
Hello, may I ask if you have data on the phase diagram of CsPbBr3? That is, the phase states of CsPbBr3 under different temperatures and pressures:)
Hi
What is well established for temperature at ambient pressure, from experiment:
gamma phase, orthorhombic Pnma, is the room-temperature structure. It transforms to the beta phase, tetragonal P4/mbm, at about 361 K (Hirotsu et al., J. Phys. Soc. Jpn. 37, 1393 (1974); confirmed at 359-368 K in later work).
beta transforms to the alpha phase, cubic Pm-3m, at roughly 391-403 K. The spread is real literature scatter from hysteresis, not disagreement about the structure (recent AIMD work, Mondal et al., Mater. Adv. 2024, finds the transitions are gradual rather than sharp).
Pressure is a different story and genuinely unsettled: Pnma holds to roughly 1.5-2.5 GPa, then single-crystal XRD reports a monoclinic P21/c phase near 2.1 GPa (Shan et al., Commun. Chem. 2024) while total-scattering work reports partial amorphization above ~2 GPa with triclinic/P21/m models also fitting (Celeste et al., Nat. Commun. 2025). So even the experimental high-pressure structure sequence is contested.
The interesting gap: temperature-only MLIP phase studies of CsPbBr3 exist (e.g. Fransson, Wiktor & Erhart, J. Phys. Chem. C 2023), but I could not find any publicly available computed P-T phase diagram for this compound. I'd be happy to attempt one: MD runs with an MLIP across temperature at several pressures, locating the gamma-to-beta and beta-to-alpha transitions computationally and comparing against the 361 K / ~400 K benchmarks. That would be a real check of whether the computed reproduction matches experiment. If you'd like that, say the word and I'll run it and share the results here, including any negative result.