An open database of computed bulk ternary transition metal dichalcogenides

Muller, Scott E.; Prange, Micah P.; Lu, Zexi; Rosenthal, William Steven; Bilbrey, Jenna A.

doi:10.1038/s41597-023-02103-4

Title: An open database of computed bulk ternary transition metal dichalcogenides

Journal Article · 30 May 2023 · Scientific Data

DOI: https://doi.org/10.1038/s41597-023-02103-4 · OSTI ID:2325464

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^[1]; Lu, Zexi ^[1]; Rosenthal, William Steven ^[1];

^[1]

Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

We present a dataset of structural relaxations of bulk ternary transition metal dichalcogenides (TMDs) computed via plane-wave density functional theory (DFT). We examined combinations of up to two chalcogenides with seven transition metals from groups 4–6 in octahedral (1T) or trigonal prismatic (2H) coordination. The full dataset consists of 672 unique stoichiometries, with a total of 50,337 individual configurations generated during structural relaxation. Our motivations for building this dataset are (1) to develop a training set for the generation of machine and deep learning models and (2) to obtain structural minima over a range of stoichiometries to support future electronic analyses. We provide the dataset as individual VASP xml files as well as all configurations encountered during relaxations collated into an ASE database with the corresponding total energy and atomic forces. In this report, we discuss the dataset in more detail and highlight interesting structural and electronic features of the relaxed structures.

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Research Organization:: Pacific Northwest National Laboratory (PNNL), Richland, WA (United States)

Sponsoring Organization:: USDOE Laboratory Directed Research and Development (LDRD) Program

Grant/Contract Number:: AC05-76RL01830

OSTI ID:: 2325464

Alternate ID(s):: OSTI ID: 1985977

Report Number(s):: PNNL-SA-177921

Journal Information:: Scientific Data, Vol. 10, Issue 1; ISSN 2052-4463

Publisher:: Nature Publishing GroupCopyright Statement

Country of Publication:: United States

Language:: English

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36 MATERIALS SCIENCE
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Title: An open database of computed bulk ternary transition metal dichalcogenides

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