# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/0c8fdc04-39dc-45d4-949b-b656fdbfbc56/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 Ba7(ClF6)2 / P-6 (174) / materials id 23547](https://mdr.nims.go.jp/datasets/a3e797a2-98a0-4bce-9822-cf2fd377bba8)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE F 08Apr2002PAW_PBE Cl 06Sep2000PAW_PBE Ba_sv 06Sep2000vasp-settings/kpoints-mesh-relax2 2 5vasp-settings/INCAR-relaxEDIFF = 1e-08EDIFFG = -1e-08ENCUT = 520.0GGA = PSIALGO = 38IBRION = 2ISIF = 3ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4NSW = 10PREC = AccurateSIGMA = 0.01SYSTEM = mp-23547vasp-settings/kpoints-mesh-nac2 2 5vasp-settings/kpoints-mesh-force2 2 2vasp-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