# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/807563c6-e35b-4098-a33f-c3cdbc12ea92/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 K2NaAlH6 / Fm-3m (225) / materials id 24412](https://mdr.nims.go.jp/datasets/f6d0242c-0535-4e16-b02c-173728e7b2d9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 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>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   8</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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/POSCAR-unitcell H Na Al K   1.0     7.9792054099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.9792054099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9792054099999996 H Na Al K  24   4   4   8Direct   0.5000000000000000  0.5000000000000000  0.7784293400000000   0.5000000000000000  0.7784293400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2215706600000000   0.0000000000000000  0.7215706600000000  0.5000000000000000   0.7215706600000000  0.0000000000000000  0.5000000000000000   0.7784293400000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2784293400000000   0.5000000000000000  0.2784293400000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7215706600000000   0.0000000000000000  0.2215706600000000  0.0000000000000000   0.7215706600000000  0.5000000000000000  0.0000000000000000   0.7784293400000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2784293400000000   0.0000000000000000  0.7784293400000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7215706600000000   0.5000000000000000  0.7215706600000000  0.0000000000000000   0.2215706600000000  0.0000000000000000  0.0000000000000000   0.2784293400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7784293400000000   0.0000000000000000  0.2784293400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2215706600000000   0.5000000000000000  0.2215706600000000  0.5000000000000000   0.2215706600000000  0.5000000000000000  0.5000000000000000   0.2784293400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000vasp-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     2     2     2 0.000 0.000 0.000