# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/c57f8ce5-5f06-4169-9a07-5e859aa5263b/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 BaYAgSe3 / Cmcm (63) / materials id 6647](https://mdr.nims.go.jp/datasets/c0c5c0d1-0a2f-4fb7-9701-ecbfbca3337d)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Se 06Sep2000PAW_PBE Y_sv 25May2007PAW_PBE Ag_pv 09Dec2005PAW_PBE Ba_sv 06Sep2000vasp-settings/kpoints-mesh-relax5 1 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 387.2245GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-6647vasp-settings/kpoints-mesh-nac5 5 2vasp-settings/kpoints-mesh-force2 1 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 387.2245GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 387.2245GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01