Computational Data for Compositional Fields Explored with PhaseBO

Vasylenko, Andrij ORCID: https://orcid.org/0000-0002-6933-0628 and Asher, Benjamin (2024) Computational Data for Compositional Fields Explored with PhaseBO. [Data Collection]

Description

Energies above the convex hull for Li-Sn-S-Cl, Y-Sr-Ti-O, and Li-Mg-P-Cl-Br phase fields, for which PhaseBO was performed to find the corresponding lowest energy compositions through the iterative PhaseBO exploration.

Keywords:	DFT, convex hull, PhaseBO exploration
Divisions:	Faculty of Science and Engineering > School of Physical Sciences > Chemistry
Depositing User:	Andrij Vasylenko
Date Deposited:	09 Jan 2024 15:38
Last Modified:	09 Jan 2024 15:38
DOI:	10.17638/datacat.liverpool.ac.uk/2573
URI:	https://datacat.liverpool.ac.uk/id/eprint/2573
Additional details Additional details Creators: Vasylenko, Andrij Asher, Benjamin Research funder: Grant Number Name of the Funder EP/N004884 UK Engineering and Physical Sciences Research Council (EPSRC) EP/V026887 UK Engineering and Physical Sciences Research Council EP/R029431 EPSRC EP/X035859 EPSRC EP/T022213 EPSRC EP/W032260 EPSRC Date: 7 January 2024 Statement on legal, ethical and access issues : The data does not contain any sensitive information, nor it has any other access issues and should be made accessible to anyone. Data processing and preparation activities : DFT computations data, calculated energies above convex hull Resource language: English Project Details: Project ID The title of the Project Project Funding ID Project Start Date Project End Date 2073034 Digital navigation of chemical space for function EP/V026887/1 1 December 2021 30 November 2026 Publisher: University of Liverpool Contact email address: andrij@liverpool.ac.uk Last Modified: 09 Jan 2024 15:38

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PhaseBO_data.tar PhaseBO_data.tar PhaseBO_data.tar Visible to: Anyone Content type: Full Archive Description: Data for Li-Sn-S-Cl, Y-Sr-Ti-O, Li-Mg-P-Cl-Br phase fields for which convex hulls were built and PhaseBO was performed. Metadata Revision: 5 Mime-Type: application/x-tar License: Creative Commons: Attribution 4.0 File size: 25kB Creative Commons: Attribution 4.0

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