# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/51c7ce9f-bde2-4289-bb17-668a6b90eb67/download)

## Creator

[Atsushi Togo](https://orcid.org/0000-0001-8393-9766)

## Rights

Creative Commons Attribution 4.0 International[Creative Commons BY Attribution 4.0 International](https://creativecommons.org/licenses/by/4.0/)

## Other metadata

[First-principles lattice thermal conductivity calculation for Mg5B3O9F / Pnma (62) / materials id 560026](https://mdr.nims.go.jp/datasets/d0b7b928-7699-4271-ae0f-ea8dccf47efe)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Mg_pv 13Apr2007PAW_PBE B 06Sep2000PAW_PBE O 08Apr2002PAW_PBE F 08Apr2002vasp-settings/kpoints-mesh-relax2 1 4vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 525.1077GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-560026vasp-settings/kpoints-mesh-nac2 1 4vasp-settings/kpoints-mesh-force2 1 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 525.1077GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 525.1077GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01