VASP inputs and trajectory analysis programs for Ba-Li oxyhydrides

j-haruyama / BLHO_DFT-MD

Electronic structure (solid state physics)Molecular dynamicsCC BY 4.0

Updated: 2026-03-24

Overview

First-principles molecular dynamics simulation data for Ba-Li oxyhydride by VASP and additional fortran and python programs for output trajectory files.

URL: https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/BLHO_DFT-MD
DOI: 10.1039/d5ta08063k
Citations: 4 (OpenAlex, as of 2026-10-05)
Authors: Jun Haruyama
License: CC BY 4.0
Keywords: superionic conductivityK2NiF4-type structureoxyhydrideslithium hydrideab initio molecular dynamics (keywords of the paper, from OpenAlex)
Category: Electronic structure (solid state physics), Molecular dynamics
References: J. Haruyama, F. Takeiri, G. Kobayashi, and O. Sugino, Elucidation of superionic conduction in K2NiF4-type Ba–Li oxyhydride from first-principles molecular dynamics study, J. Mater. Chem A, 2026, 14, 8332.
Related software: VASP
Contact: jun.haruyama__at__riken.jp (Please replace __at__ with @.)

Paper and citation

If you use this data, please cite the following paper.

Jun Haruyama et al., "Elucidation of superionic conduction in K 2 NiF 4 -type Ba–Li oxyhydrides from a first-principles molecular dynamics study", Journal of Materials Chemistry A 14(14), 8332–8342 (2026). https://doi.org/10.1039/d5ta08063k

Read the paper (open access) ↗

Show BibTeX

@article{Haruyama_2026, title={Elucidation of superionic conduction in K
                    <sub>2</sub>
                    NiF
                    <sub>4</sub>
                    -type Ba–Li oxyhydrides from a first-principles molecular dynamics study}, volume={14}, ISSN={2050-7496}, url={http://dx.doi.org/10.1039/d5ta08063k}, DOI={10.1039/d5ta08063k}, number={14}, journal={Journal of Materials Chemistry A}, publisher={Royal Society of Chemistry (RSC)}, author={Haruyama, Jun and Takeiri, Fumitaka and Kobayashi, Genki and Sugino, Osamu}, year={2026}, pages={8332–8342} }

Bibliographic details and the open-access link are from OpenAlex; the BibTeX is from doi.org (as registered by the publisher).

Links

💻 Open repository 📦 Download ZIP

README

BLHO_DFT-MD

About

This is the VASP and QE input data (vasp_std and pw.x) of beta- and delta-like configurations of Ba1.75LiH2.7O0.9 (BLHO).

License, Copyright

CC BY 4.0

Riference

J. Haruyama, F.Takeiri, G.Kobayashi, and O. Sugino, Elucidation of superionic conduction in K2NiF4-type Ba–Li oxyhydrides from a first-principles molecular dynamics study, J. Mater. Chem A, 2026, 14, 8332.

Usage

Using git

git clone https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/BLHO_DFT-MD.git

On browser

Click the download button of this project.

Folder structure

  |--LICENSE
  |--README.md
  |
  |--VASP_MD
  |
    |
    |--beta
    |
       |--initial
       |--500K_end
       |--700K_end
       |--900K_end
       |--1100K_end
       |
    |
    |--delta
    |
       |--initial
       |--500K_end
       |--700K_end
       |--900K_end
       |--1100K_end
       |
    |
    |--analysis
    |
       |--msd
       |--Lindemann
       |--vanHove
       |
  |
  |--QE_CELL_NEB
  |
    |
    |--beta
    |
       |--Ba56Li32H88O28
       |--Ba57Li32H90O28
       |--Ba58Li32H90O29
       |
    |
    |--delta
    |
       |--Ba14Li8H22O7
       |--Ba56Li32H88O28
       |--Ba57Li32H90O28
       |--Ba58Li32H90O29
       |
    |
    |--NEB
    |
       |--H1
       |--H5
       |--H13
       |--H59
       |--H59-H79
       |--H59-H83
       |--H61
       |--H77
       |--H81
       |
    |
    |--NEB
    |
  |
  |--FIG_data
  |
    |--fig1
    |--fig2
    |--fig3
    |--fig4
    |--fig5
    |--fig6
    |--fig7
    |--S1
    |--S2
    |--S3
    |--S4
    |--S5
    |--S6
    |--S7
    |--S8
    |

Contact

Jun Haruyama (jun.haruyama__at__riken.jp)

please replace __at__ by @.

Source: https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/BLHO_DFT-MD README

Activity

UpdatedLast updated: 2026-03-24 (6 months ago)