Hydrogen absorption energy diagrams calculations for niobium and vanadium
This dataset contains the input files INCAR (solver input), POSCAR (atomic position input), POTCAR (atomic potentials input) and MODECAR (dimer input). This dataset contains the output files CONTCAR/CENTCAR (atomic position output), OUTCAR (energetic output), #run.out (convergence output), NEWMODECA...
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| Format: | conjunto de datos |
| Status: | Published version |
| Publication Date: | 2023 |
| Country: | España |
| Institution: | Consorcio Madroño |
| Repository: | e-cienciaDatos, Repositorio de Datos del Consorcio Madroño |
| OAI Identifier: | doi:10.21950/QCAHIZ |
| Online Access: | https://doi.org/10.21950/QCAHIZ |
| Access Level: | Open access |
| Keyword: | Chemistry Computer and Information Science Engineering Mathematical Sciences Physics Hydrogen Niobium Vanadium DFT Surface interactions Oxygen atomic monolayer |
| Summary: | This dataset contains the input files INCAR (solver input), POSCAR (atomic position input), POTCAR (atomic potentials input) and MODECAR (dimer input). This dataset contains the output files CONTCAR/CENTCAR (atomic position output), OUTCAR (energetic output), #run.out (convergence output), NEWMODECAR and dimcar (dimer output). |
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