# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/b9a44fcc-4c32-465a-929e-20d7b65ee2a3/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 SnHg6(P2Cl3)2 / P2_13 (198) / materials id 568612](https://mdr.nims.go.jp/datasets/69af14a4-93d1-4a43-a743-5b6a7238db2d)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Sn_d 06Sep2000PAW_PBE Hg 06Sep2000PAW_PBE P 06Sep2000PAW_PBE Cl 06Sep2000vasp-settings/kpoints-mesh-relax2 2 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 341.2136GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-568612vasp-settings/kpoints-mesh-nac2 2 2vasp-settings/kpoints-mesh-force2 2 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 341.2136GGA = PSIALGO = 38IBRION = -1ISMEAR = 0LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 341.2136GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01