# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/fd67cea6-8269-4d8e-bfae-13162b290707/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 Ca7(H6Cl)2 / P-6 (174) / materials id 984055](https://mdr.nims.go.jp/datasets/f963f28c-8b15-4c71-921e-edf2e165b0a7)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Ca_pv 06Sep2000PAW_PBE H 15Jun2001PAW_PBE Cl 06Sep2000vasp-settings/kpoints-mesh-relax3 3 6vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 341.2136GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-984055vasp-settings/kpoints-mesh-nac3 3 6vasp-settings/kpoints-mesh-force3 3 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