# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/86ebf868-16de-400e-87fd-d2cec88e1626/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 Ba3BPO3 / P6_3/mmc (194) / materials id 9712](https://mdr.nims.go.jp/datasets/a698ba28-a80f-41f8-b1b4-75cfb479e698)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE B 06Sep2000PAW_PBE O 08Apr2002PAW_PBE P 06Sep2000PAW_PBE Ba_sv 06Sep2000vasp-settings/kpoints-mesh-relax4 4 1vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-9712vasp-settings/kpoints-mesh-nac4 4 1vasp-settings/kpoints-mesh-force1 1 1vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01