VASP inputs and trajectory analysis programs for Ba-Li oxyhydrides
| About | First-principles molecular dynamics simulation data for Ba-Li oxyhydride by VASP and additional fortran and python programs for output trajectory files. |
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| URL | https://isspns-gitlab.issp.u-tokyo.ac.jp/j-haruyama/BLHO_DFT-MD |
| DOI | 10.1039/d5ta08063k |
| Authors | Jun Haruyama |
| License | CC BY 4.0 |
| 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 ※Please replace __at__ with @. |
jun.haruyama__at__riken.jp |
| Note |