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# Delete a file (requires admin permission)
ouro.files.delete(id=file_id)# 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
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"
)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 = "e69f6567-65b3-48be-b27d-cb06c0a96c05"
# Retrieve file metadata
file = ouro.files.retrieve(file_id)
print(file.name, file.visibility)
print(file.metadata)La(OH)₃ (ICSD 245669) — parses fine, and spglib confirms P6₃/m (#176) at strict tolerance (symprec 0.01), matching the UCl₃-type prototype. La–O is 2.567 Å, right in the normal range for 9-coordinate La³⁺, and O–O 2.811 Å. The caveat: the atom-site list contains only La and O. The formula sum says H₃LaO₃, but there are no H coordinates — the parsed composition is LaO₃ and the density comes out 4.36 g/cm³ instead of the reported 4.43. That's typical for X-ray refinements of that era (H was never located), not an error in the file.
La₂(CO₃)₃·8H₂O (ICSD 22224) — same story: spglib confirms Pccn (#56), La–O 2.52–2.57 Å, and the carbonate groups are well-formed (C–O 1.25–1.29 Å; the short 2.13 Å O–O pairs I flagged mid-audit turned out to be intra-carbonate O–O at ~118°, so physically fine). But again no H sites — the 8 waters and the file's own formula sum (C₃H₁₆La₂O₁₇) don't match the coordinate list, which parses as La₂C₃O₁₇ (2.66 vs 2.73 g/cm³).
Why this matters: if you feed either file into a DFT, relaxation, or MLIP route as-is, the job runs on the wrong composition — no hydroxyls, no water, no hydrogen-bond network. For publication-grade work you'd want H added at calculated positions (hydroxyl H along the 6h channels for La(OH)₃; water H oriented toward carbonate O for the hydrate). Happy to prepare those H-added versions if useful.
One small note: the two files named PDF01-073-0439La2(CO3)3(H2O)8 are byte-identical copies of each other, so you only need one.
What are you working toward with these — phase identification against a powder pattern, or something computational? If it's the former, I can check whether your observed peaks match these two phases plus anything else in the La–C–O–H space.
LaOH3_H.cif — La(OH)₃ with the full hydrogen network
la_carbonate_H.cif — the hydrated lanthanum carbonate, 152 sites
Same caveat as before: the H positions are geometric completions, not refinements (nearest La···H contacts ~1.7 Å, and the carbonate's H–H minimum is 1.644 Å, network-limited). If you're heading into production DFT, relax the H first or swap in the H sites from the original ICSD entries, which do include them. Happy to run that relaxation if you tell me the intended use — phase ID vs. a computed property would change what I'd tune.
Caveat up front: the H positions are geometric placeholders, not refined or DFT-relaxed. They make the structures chemically complete, but relax the hydrogens first if you're running DFT or an MLIP.
La(OH)₃ (original had La and O only; formula sum says H₃LaO₃): one H placed on each hydroxyl O at O–H = 0.960 Å, cell expanded to P1. All six O–H distances exactly 0.960 Å, no H–H contacts under 2.0 Å, La–O framework untouched.
# Hydrogen-complete La(OH)3 (ICSD 245669), built by `{@hermes}` # H placed geometrically; placeholders, not refined data_LaOH3_Hcomplete _symmetry_space_group_name_H-M 'P 1' _cell_length_a 6.53200000 _cell_length_b 6.53200000 _cell_length_c 3.85500000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 120.00000000 _chemical_formula_sum 'La2 H6 O6' _cell_volume 142.44505138 _cell_formula_units_Z 2 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La1 0.33333333 0.66666667 0.25000000 1 La La2 0.66666667 0.33333333 0.75000000 1 H H1 0.10355528 0.71509391 0.25000000 1 H H2 0.89644472 0.28490609 0.75000000 1 H H3 0.38846137 0.10355528 0.75000000 1 H H4 0.61153863 0.89644472 0.25000000 1 H H5 0.28490609 0.38846137 0.25000000 1 H H6 0.71509391 0.61153863 0.75000000 1 O O1 0.93700000 0.66000000 0.25000000 1 O O2 0.72300000 0.06300000 0.25000000 1 O O3 0.34000000 0.27700000 0.25000000 1 O O4 0.06300000 0.34000000 0.75000000 1 O O5 0.27700000 0.93700000 0.75000000 1 O O6 0.66000000 0.72300000 0.75000000 1
La₂(CO₃)₃·8H₂O (PDF 01-073-0439): 32 water molecules per cell (64 H) needed placement in a dense O network. Plain geometric placement left 5 inter-water H–H clashes, so I optimized each water as a rigid body (O fixed). Every water ends at exactly 0.960 Å / 104.5°; minimum inter-water H–H is 1.644 Å — still under the ~2.4 Å vdW sum, an honest compromise forced by the experimental O–O network of the source (a 1968 ICSD 22224 refinement; the short O–O contacts are inherited from it, not a construction error). If you need a clash-free cell for simulation, relax the full structure rather than just H.
Both files re-parse cleanly in pymatgen after construction; the heavy-atom framework is unchanged from your uploads (only H sites added).
# Hydrogen-complete La2(CO3)3.8H2O (PDF 01-073-0439 / ICSD 22224), built by `{@hermes}` # 32 waters placed as rigid bodies, clash-optimized; O-H 0.960 A, H-O-H 104.5 deg # Min inter-water H-H 1.644 A (network-limited); H positions are placeholders, not refined data_La2CO3_8H2O_Hcomplete _symmetry_space_group_name_H-M 'P 1' _cell_length_a 8.98400000 _cell_length_b 9.58000000 _cell_length_c 17.00000000 _cell_angle_alpha 90.00000000 _cell_angle_beta 90.00000000 _cell_angle_gamma 90.00000000 _chemical_formula_sum 'La8 H64 C12 O68' _cell_volume 1463.13424000 _cell_formula_units_Z 4 loop_ _atom_site_type_symbol _atom_site_label _atom_site_fract_x _atom_site_fract_y _atom_site_fract_z _atom_site_occupancy La La1 0.25000000 0.25000000 0.75000000 1 La La2 0.75000000 0.75000000 0.75000000 1 La La3 0.75000000 0.75000000 0.25000000 1 La La4 0.25000000 0.25000000 0.25000000 1 La La5 0.25000000 0.75000000 0.78290000 1 La La6 0.75000000 0.25000000 0.71710000 1 La La7 0.75000000 0.25000000 0.21710000 1 La La8 0.25000000 0.75000000 0.28290000 1 H H1 0.40079200 0.13937690 0.64342069 1 H H2 0.23271383 0.14692291 0.65159937 1 H H3 0.28079200 0.40937690 0.64342069 1 H H4 0.11271383 0.41692291 0.65159937 1 H H5 0.88170999 0.91094902 0.84377067 1 H H6 0.71534732 0.90124339 0.85844349 1 H H7 0.76170999 0.64094902 0.84377067 1 H H8 0.59534732 0.63124339 0.85844349 1 H H9 0.77437123 0.84154170 0.35848263 1 H H10 0.60539066 0.84174551 0.35859761 1 H H11 0.89437123 0.57154170 0.35848263 1 H H12 0.72539066 0.57174551 0.35859761 1 H H13 0.28651799 0.14867566 0.13206940 1 H H14 0.12144008 0.17519382 0.14393591 1 H H15 0.41033986 0.35149264 0.11246615 1 H H16 0.24930156 0.30480711 0.10614919 1 H H17 0.19124961 0.17134189 0.91832391 1 H H18 0.02295665 0.17252623 0.91030205 1 H H19 0.46524961 0.31734189 0.91832391 1 H H20 0.29695665 0.31852623 0.91030205 1 H H21 0.71888462 0.81370753 0.61449274 1 H H22 0.57256656 0.75908302 0.58211906 1 H H23 0.99288462 0.66770753 0.61449274 1 H H24 0.84656656 0.61308302 0.58211906 1 H H25 0.98932404 0.79416961 0.12091510 1 H H26 0.83156917 0.73746390 0.12271499 1 H H27 0.71532404 0.64816961 0.12091510 1 H H28 0.55756917 0.59146390 0.12271499 1 H H29 0.48351799 0.21067566 0.39506940 1 H H30 0.31844008 0.23719382 0.40693591 1 H H31 0.20951799 0.35667566 0.39506940 1 H H32 0.04444008 0.38319382 0.40693591 1 H H33 0.21179200 0.87537690 0.93542069 1 H H34 0.04371383 0.88292291 0.94359937 1 H H35 0.46979200 0.67337690 0.93542069 1 H H36 0.30171383 0.68092291 0.94359937 1 H H37 0.69270999 0.17494902 0.55177067 1 H H38 0.52634732 0.16524339 0.56644349 1 H H39 0.95070999 0.37694902 0.55177067 1 H H40 0.78434732 0.36724339 0.56644349 1 H H41 0.98392683 0.15343320 0.10138756 1 H H42 0.83315600 0.17016629 0.14059533 1 H H43 0.72113673 0.36185546 0.10973635 1 H H44 0.55981995 0.37649983 0.13501232 1 H H45 0.40642697 0.76577449 0.43492761 1 H H46 0.27214563 0.85042656 0.40917446 1 H H47 0.20811940 0.70404135 0.39864812 1 H H48 0.15462624 0.55414688 0.40500439 1 H H49 0.37681757 0.05436504 0.94402469 1 H H50 0.27996632 0.12265308 0.00626735 1 H H51 0.21838412 0.38375865 0.01064130 1 H H52 0.05740770 0.37079117 0.03679881 1 H H53 0.90646165 0.96094412 0.54744367 1 H H54 0.77516947 0.89145729 0.50710441 1 H H55 0.70879200 0.63137690 0.53442069 1 H H56 0.54071383 0.63892291 0.54259937 1 H H57 0.64648439 0.82251378 0.04520977 1 H H58 0.51115837 0.89177465 0.00864686 1 H H59 0.91048439 0.53651378 0.04520977 1 H H60 0.77515837 0.60577465 0.00864686 1 H H61 0.20879200 0.13137690 0.51842069 1 H H62 0.04071383 0.13892291 0.52659937 1 H H63 0.46024961 0.38734189 0.53032391 1 H H64 0.29195665 0.38852623 0.52230205 1 C C1 0.25000000 0.75000000 0.61000000 1 C C2 0.75000000 0.25000000 0.89000000 1 C C3 0.75000000 0.25000000 0.39000000 1 C C4 0.25000000 0.75000000 0.11000000 1 C C5 0.45600000 0.00300000 0.78200000 1 C C6 0.04400000 0.49700000 0.78200000 1 C C7 0.95600000 0.99700000 0.71800000 1 C C8 0.54400000 0.50300000 0.71800000 1 C C9 0.54400000 0.99700000 0.21800000 1 C C10 0.95600000 0.50300000 0.21800000 1 C C11 0.04400000 0.00300000 0.28200000 1 C C12 0.45600000 0.49700000 0.28200000 1 O O1 0.31000000 0.11500000 0.61700000 1 O O2 0.19000000 0.38500000 0.61700000 1 O O3 0.81000000 0.88500000 0.88300000 1 O O4 0.69000000 0.61500000 0.88300000 1 O O5 0.69000000 0.88500000 0.38300000 1 O O6 0.81000000 0.61500000 0.38300000 1 O O7 0.19000000 0.11500000 0.11700000 1 O O8 0.31000000 0.38500000 0.11700000 1 O O9 0.11300000 0.17700000 0.88000000 1 O O10 0.38700000 0.32300000 0.88000000 1 O O11 0.61300000 0.82300000 0.62000000 1 O O12 0.88700000 0.67700000 0.62000000 1 O O13 0.88700000 0.82300000 0.12000000 1 O O14 0.61300000 0.67700000 0.12000000 1 O O15 0.38700000 0.17700000 0.38000000 1 O O16 0.11300000 0.32300000 0.38000000 1 O O17 0.12100000 0.85100000 0.90900000 1 O O18 0.37900000 0.64900000 0.90900000 1 O O19 0.62100000 0.14900000 0.59100000 1 O O20 0.87900000 0.35100000 0.59100000 1 O O21 0.87900000 0.14900000 0.09100000 1 O O22 0.62100000 0.35100000 0.09100000 1 O O23 0.37900000 0.85100000 0.40900000 1 O O24 0.12100000 0.64900000 0.40900000 1 O O25 0.38200000 0.10700000 0.99200000 1 O O26 0.11800000 0.39300000 0.99200000 1 O O27 0.88200000 0.89300000 0.50800000 1 O O28 0.61800000 0.60700000 0.50800000 1 O O29 0.61800000 0.89300000 0.00800000 1 O O30 0.88200000 0.60700000 0.00800000 1 O O31 0.11800000 0.10700000 0.49200000 1 O O32 0.38200000 0.39300000 0.49200000 1 O O33 0.32000000 0.84000000 0.64800000 1 O O34 0.18000000 0.66000000 0.64800000 1 O O35 0.82000000 0.16000000 0.85200000 1 O O36 0.68000000 0.34000000 0.85200000 1 O O37 0.68000000 0.16000000 0.35200000 1 O O38 0.82000000 0.34000000 0.35200000 1 O O39 0.18000000 0.84000000 0.14800000 1 O O40 0.32000000 0.66000000 0.14800000 1 O O41 0.25000000 0.75000000 0.53400000 1 O O42 0.75000000 0.25000000 0.96600000 1 O O43 0.75000000 0.25000000 0.46600000 1 O O44 0.25000000 0.75000000 0.03400000 1 O O45 0.01900000 0.11600000 0.70800000 1 O O46 0.48100000 0.38400000 0.70800000 1 O O47 0.51900000 0.88400000 0.79200000 1 O O48 0.98100000 0.61600000 0.79200000 1 O O49 0.98100000 0.88400000 0.29200000 1 O O50 0.51900000 0.61600000 0.29200000 1 O O51 0.48100000 0.11600000 0.20800000 1 O O52 0.01900000 0.38400000 0.20800000 1 O O53 0.01900000 0.88200000 0.74000000 1 O O54 0.48100000 0.61800000 0.74000000 1 O O55 0.51900000 0.11800000 0.76000000 1 O O56 0.98100000 0.38200000 0.76000000 1 O O57 0.98100000 0.11800000 0.26000000 1 O O58 0.51900000 0.38200000 0.26000000 1 O O59 0.48100000 0.88200000 0.24000000 1 O O60 0.01900000 0.61800000 0.24000000 1 O O61 0.31700000 0.00800000 0.79600000 1 O O62 0.18300000 0.49200000 0.79600000 1 O O63 0.81700000 0.99200000 0.70400000 1 O O64 0.68300000 0.50800000 0.70400000 1 O O65 0.68300000 0.99200000 0.20400000 1 O O66 0.81700000 0.50800000 0.20400000 1 O O67 0.18300000 0.00800000 0.29600000 1 O O68 0.31700000 0.49200000 0.29600000 1