# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a9766309-79ab-47b1-bd54-86e200f3deb1/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 KHS / R3m (160) / materials id 38011](https://mdr.nims.go.jp/datasets/e99c18b4-8b47-4913-b3e0-1815ebf404d8)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  24</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 = 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 H K S   1.0     4.9317473400000003    0.0000000000000000    0.0000000000000000    -2.4658736700000001    4.2710184800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.5710107699999991 H K S   3   3   3Direct   0.3333333300000000  0.6666666700000000  0.0230406400000000   0.0000000000000000  0.0000000000000000  0.3563739700000000   0.6666666700000000  0.3333333300000000  0.6897073100000000   0.3333333300000000  0.6666666700000000  0.6608994400000000   0.0000000000000000  0.0000000000000000  0.9942327800000000   0.6666666700000000  0.3333333300000000  0.3275661100000000   0.3333333300000000  0.6666666700000000  0.1650599200000000   0.0000000000000000  0.0000000000000000  0.4983932500000000   0.6666666700000000  0.3333333300000000  0.8317265899999999vasp-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     5     5     2 0.000 0.000 0.000