ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature

ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature: thermodynamic and phase-equilibrium values read from published papers. Records retain the reported quantity, available conditions, phase labels, evidence class and source locator; some records describe transitions, expressions or incompletely specified states. Part of the ORCHID data release v2026.10. Short name in the paper: Values. Status. Version 1, machine-extracted: values were read by language-model readers constrained to quote their source and checked automatically, and the release was then audited on the printed pages by adversarial audits, an independent second review of fit-facing records and a preliminary human review of a frozen sample. Flags such as accepted and ESPEI-ready record screening results, not certification; known issues are listed in the release notes. What 73,542 values from 1,321 papers covering 1,474 chemical systems; 66,551 carry the accepted flag of the implemented screening rules. Evidence classes, never mixed or averaged: experimental 36,288, model 26,153 (CALPHAD or other models; 12,833 linked to the exact TDB file by SHA-256), DFT 6,150, unspecified 4,951. Invariant reactions 26,411, phase transitions 10,454, phase equilibria 5,780, formation quantities 10,833, crystal structure 9,857, and heat capacity, entropy, mixing, activity and EMF values. Bibliography of 4,882 reporting papers and cited works; experimental context (samples, heat treatments, measurements) of 225 papers, each item with its quote and page. Formats: JSON per chemical system (literature/systems/), full JSONL.gz and CSV.gz dumps, Parquet tables (literature_values with a by-paper train/validation/test split, papers, experimental_context); fields documented in literature/SCHEMA.md, datasheet in DATASET_CARD.md. How Tables and passages of lawfully held papers were read independently by language-model readers (Gemini Flash, Claude Opus, Gemini Pro for confirmation) and the PDF text layer; the accepted flag requires reader agreement plus deterministic checks: quote verification (the sentence must be verbatim on one page and contain the printed value; released quotes are at most 500 characters, a longer one is clipped at export to a contiguous part that still contains the printed value, flag quote_clipped), the field-placement rule (fields not printed in the quote or row are dropped), printed-page sign checks of formation enthalpies, and cross-checks against DFT (Materials Project, OQMD) and Kim et al. 2017. 3,550 exact duplicates were merged; reaction types and property codes mapped to controlled vocabularies; every correction is listed with its evidence in literature/QUALITY_FIXES.md. The accepted flag records the result of the implemented screening rules, and espei_ready records eligibility under the export rules; neither flag certifies that every value, phase or measurement condition is correct. Limitations Version 1 is machine-extracted. Preliminary human responses cover 210 distinct records from a frozen sample of 300, followed by a separate AI-assisted adjudication of 81 records selected for concerns or comments; these results do not establish population-wide accuracy or independently validate the repaired release. Values in figures are not included; coverage across systems is uneven. 2,255 formation values have a per-atom vs per-formula basis the paper does not state (unit kJ/mol (basis unstated), not converted); 2,117 carry a per-atom basis inferred only by a magnitude heuristic. Uncertainties with basis stated_default or reading_resolution are placeholders, not measurements. experimental values cited from older work carry the citing paper's reading; unspecified values may be experimental or calculated; check flag_source_disputed, flag_magnitude_suspect and flag_system_mismatch before use. flag_espei_ready marks eligibility under the export rules, not a review verdict: do not feed values to an optimizer without review. Licence ORCHID's data are released under CC BY 4.0, as are the SGTE (B. Hallstedt, Calphad 89 (2025) 102833), Materials Project and OQMD data from which they are derived; attributions and statements of changes are in NOTICE.md, the licence of each folder in LICENSES.md (both in the bundle). The quotations from papers that accompany values are short excerpts kept for verification; they remain under the publishers' copyright and are not relicensed. Source papers, page images and full texts are not redistributed. The stated licence covers the ORCHID-produced content in this deposit; upstream data and software retain their documented terms and attribution requirements, and no publisher pages, handbook drawings or restricted TDB source files are included. Files: one zip (orchid-literature-v2026.10.zip) holding the files at their repository paths, a MANIFEST.sha256, the README, CHANGELOG and licence files. Its file list with sizes and SHA-256 is zenodo/literature.files.json in the data repository. How to cite R. Arróyave, J. Saal, D. Shin, ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23735569 Part of: R. Arróyave, J. Saal, D. Shin, ORCHID data: umbrella record of the ORCHID datasets (version 2026.10; Version 1, machine-extracted), Zenodo (2026). https://doi.org/10.5281/zenodo.23736065 Also cite the original source of every value you use (paper_citation / paper_doi, and cited_dois for values the paper cites from earlier work). @misc{orchid_literature_2026, author = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon}, title = {{ORCHID-Values: thermodynamic and phase-equilibrium values read from the literature}}, version = {2026.10}, publisher = {Zenodo}, year = {2026}, doi = {10.5281/zenodo.23735569}, url = {https://doi.org/10.5281/zenodo.23735569}, note = {Version 1, machine-extracted} } @misc{orchid_data_2026, author = {Arr{\'o}yave, Raymundo and Saal, James and Shin, Dongwon}, title = {{ORCHID data: umbrella record of the ORCHID datasets}}, version = {2026.10}, publisher = {Zenodo}, year = {2026}, doi = {10.5281/zenodo.23736065}, url = {https://doi.org/10.5281/zenodo.23736065}, note = {Version 1, machine-extracted} } Software and data citations These credits describe the ORCHID project and its examples. Cite the papers and software used in your analysis, together with the ORCHID release and original source of each observation. The list does not imply that every dataset was generated with every package. Preserve the versions and commit hashes recorded by each example; a repository link is not a reproducibility pin. Materials Project and OQMD energies retain separate references. pycalphad: Thermodynamic calculations and phase equilibria. R. Otis and Z.-K. Liu (2017), pycalphad: CALPHAD-based Computational Thermodynamics in Python (10.5334/jors.140). Repository. ESPEI: Thermodynamic parameter fitting and uncertainty quantification. B. Bocklund et al. (2019), ESPEI for efficient thermodynamic database development, modification, and uncertainty quantification: application to Cu–Mg (10.1557/mrc.2019.59). Repository. PhaseForge: MLIP-informed CALPHAD construction in the examples. S. Zhu, D. Sarıtürk, and R. Arróyave (2025), Machine learning potentials for alloys: a detailed workflow to predict phase diagrams and benchmark accuracy (10.1038/s41524-025-01814-z). Repository; archived software. PhaseForge+: Construction and experimental tuning of CALPHAD models in the examples; repository name PhaseForgePlus. C. Kunselman, S. Zhu, D. Sarıtürk, and R. Arróyave (2025), Construction and Tuning of CALPHAD Models Using Machine-Learned Interatomic Potentials and Experimental Data: A Case Study of the Pt–W System (10.1007/s11669-025-01222-2). Repository; archived software. MaterialsFramework: Uniform interface to machine-learning interatomic potentials (single-point energies, relaxations, molecular dynamics) used by PhaseForge and directly in the ORCHID examples and MLIP benchmarks. D. Sarıtürk (2026), MaterialsFramework (v1.0.0), Zenodo (10.5281/zenodo.15731044). Repository; archived software. Materials Project: DFT structures and energies; repository link is the API client, not the database itself. A. Jain et al. (2013), Commentary: The Materials Project: A materials genome approach to accelerating materials innovation (10.1063/1.4812323). Repository; data resource. OQMD: DFT structures and energies; qmpy is the supporting software. J. E. Saal et al. (2013), Materials Design and Discovery with High-Throughput Density Functional Theory: The Open Quantum Materials Database (OQMD) (10.1007/s11837-013-0755-4); S. Kirklin et al. (2015), The Open Quantum Materials Database (OQMD): assessing the accuracy of DFT formation energies (10.1038/npjcompumats.2015.10). Repository; data resource. Browse: orchid-project.org · data site data.orchid-project.org · source github.com/orchid-calphad/orchid-data. This work was supported by the U.S. National Science Foundation under awards OAC-2608825 and 2534344.