# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/879f1cfe-b635-42e3-8c6a-3d6117d1390a/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 NaHS / R3m (160) / materials id 36582](https://mdr.nims.go.jp/datasets/02d1f418-9254-4b42-85e8-3850d2d68c49)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  27</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  27</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  27</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 H Na S   1.0     4.4028902199999997    0.0000000000000000    0.0000000000000000    -2.2014451099999999    3.8130147800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7550488800000004 H Na S   3   3   3Direct   0.3333333300000000  0.6666666700000000  0.8127869900000000   0.0000000000000000  0.0000000000000000  0.1461203200000000   0.6666666700000000  0.3333333300000000  0.4794536600000000   0.3333333300000000  0.6666666700000000  0.1661114200000000   0.0000000000000000  0.0000000000000000  0.4994447600000000   0.6666666700000000  0.3333333300000000  0.8327780900000000   0.3333333300000000  0.6666666700000000  0.6571016000000001   0.0000000000000000  0.0000000000000000  0.9904349300000000   0.6666666700000000  0.3333333300000000  0.3237682700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     5     5     2 0.000 0.000 0.000