# Fileset

[vasp-settings.tar.xz](https://mdr.nims.go.jp/filesets/1ae70059-a557-4bcf-b2b2-0cf9e4a322c9/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 CdHg6(As2Br3)2 / Pa-3 (205) / materials id 567910](https://mdr.nims.go.jp/datasets/8a868a4a-fe67-4397-816b-4b90656a8c7d)

## Fulltext

vasp-settings/PAW_dataset.txtPAW_PBE Cd 06Sep2000PAW_PBE Hg 06Sep2000PAW_PBE As_d 11Apr2003PAW_PBE Br 06Sep2000vasp-settings/kpoints-mesh-relax2 2 2vasp-settings/INCAR-relaxEDIFF = 1e-08ENCUT = 375.2463GGA = PSIALGO = 38ISMEAR = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5NPAR = 4PREC = AccurateSIGMA = 0.01SYSTEM = mp-567910vasp-settings/kpoints-mesh-nac2 2 2vasp-settings/kpoints-mesh-force2 2 2vasp-settings/INCAR-nacEDIFF = 1e-08ENCUT = 375.2463GGA = PSIALGO = 38IBRION = -1ISMEAR = 0KPAR = 8LCHARG = .FALSE.LEPSILON = .TRUE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 100NELMIN = 5PREC = AccurateSIGMA = 0.01vasp-settings/INCAR-forceADDGRID = .TRUE.EDIFF = 1e-08ENCUT = 375.2463GGA = PSIALGO = 38IBRION = -1ISMEAR = 0ISYM = 0LCHARG = .FALSE.LREAL = .FALSE.LWAVE = .FALSE.NELM = 200NELMIN = 5NPAR = 16PREC = AccurateSIGMA = 0.01