# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/e64a84b8-e243-4770-b93d-a762575179be/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 BaBSbS4 / Pnma (62) / materials id 866301](https://mdr.nims.go.jp/datasets/f03901a1-7d58-48ce-9fd4-6f5b687d51b1)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ba_sv 06Sep2000PAW_PBE B 06Sep2000PAW_PBE Sb 06Sep2000PAW_PBE S 06Sep2000vasp-settings/kpoints-mesh-relax2 3 2vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 414.1982GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-866301vasp-settings/kpoints-mesh-nac2 3 2vasp-settings/kpoints-mesh-force1 2 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 414.1982GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 414.1982GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01