# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/04938cfa-2976-4739-be2a-e88695fa3f03/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

[Ab-initio phonon calculation for BaS3 / P-42_1m (113) / materials id 239](https://mdr.nims.go.jp/datasets/1b6124c7-3920-44ec-b424-d659f6d57b7d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     EDIFF = 1.000000e-08    EDIFFG = -1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell S Ba   1.0     6.8250491799999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.8250491799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.1234060599999998 S Ba   6   2Direct   0.6807963699999999  0.8192036300000000  0.4834117600000000   0.8192036300000000  0.3192036300000000  0.5165882399999999   0.5000000000000000  0.0000000000000000  0.2101673000000000   0.0000000000000000  0.5000000000000000  0.7898327000000001   0.3192036300000000  0.1807963700000000  0.4834117600000000   0.1807963700000000  0.6807963699999999  0.5165882399999999   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.      NPAR = 4vasp-settings/KPOINTS-relaxAutomatic mesh0Gamma     3     3     5 0.000 0.000 0.000