# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0af51606-c4a2-4c9c-bb41-311ffc830395/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 KAlH6(OF3)2 / Pa-3 (205) / materials id 723378](https://mdr.nims.go.jp/datasets/04ea409e-7e35-425a-b836-f140a2fa9011)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   8</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 K Al H O F   1.0     8.6749310400000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6749310400000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6749310400000006 K Al H O F   4   4  24   8  24Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.8656341900000000  0.2969969400000000  0.6952782399999999   0.1343658100000000  0.7969969400000000  0.8047217600000001   0.6343658100000000  0.7030030600000000  0.1952782400000000   0.3656341900000000  0.2030030600000000  0.3047217600000000   0.6952782399999999  0.8656341900000000  0.2969969400000000   0.8047217600000001  0.1343658100000000  0.7969969400000000   0.1952782400000000  0.6343658100000000  0.7030030600000000   0.3047217600000000  0.3656341900000000  0.2030030600000000   0.2969969400000000  0.6952782399999999  0.8656341900000000   0.7969969400000000  0.8047217600000001  0.1343658100000000   0.7030030600000000  0.1952782400000000  0.6343658100000000   0.2030030600000000  0.3047217600000000  0.3656341900000000   0.1343658100000000  0.7030030600000000  0.3047217600000000   0.8656341900000000  0.2030030600000000  0.1952782400000000   0.3656341900000000  0.2969969400000000  0.8047217600000001   0.6343658100000000  0.7969969400000000  0.6952782399999999   0.3047217600000000  0.1343658100000000  0.7030030600000000   0.1952782400000000  0.8656341900000000  0.2030030600000000   0.8047217600000001  0.3656341900000000  0.2969969400000000   0.6952782399999999  0.6343658100000000  0.7969969400000000   0.7030030600000000  0.3047217600000000  0.1343658100000000   0.2030030600000000  0.1952782400000000  0.8656341900000000   0.2969969400000000  0.8047217600000001  0.3656341900000000   0.7969969400000000  0.6952782399999999  0.6343658100000000   0.8096713500000000  0.1903286500000000  0.6903286500000000   0.1903286500000000  0.6903286500000000  0.8096713500000000   0.6903286500000000  0.8096713500000000  0.1903286500000000   0.3096713500000000  0.3096713500000000  0.3096713500000000   0.1903286500000000  0.8096713500000000  0.3096713500000000   0.8096713500000000  0.3096713500000000  0.1903286500000000   0.3096713500000000  0.1903286500000000  0.8096713500000000   0.6903286500000000  0.6903286500000000  0.6903286500000000   0.9487330600000000  0.4347639800000000  0.6930918699999999   0.0512669400000000  0.9347639800000000  0.8069081300000001   0.5512669400000000  0.5652360200000000  0.1930918700000000   0.4487330600000000  0.0652360200000000  0.3069081300000000   0.6930918699999999  0.9487330600000000  0.4347639800000000   0.8069081300000001  0.0512669400000000  0.9347639800000000   0.1930918700000000  0.5512669400000000  0.5652360200000000   0.3069081300000000  0.4487330600000000  0.0652360200000000   0.4347639800000000  0.6930918699999999  0.9487330600000000   0.9347639800000000  0.8069081300000001  0.0512669400000000   0.5652360200000000  0.1930918700000000  0.5512669400000000   0.0652360200000000  0.3069081300000000  0.4487330600000000   0.0512669400000000  0.5652360200000000  0.3069081300000000   0.9487330600000000  0.0652360200000000  0.1930918700000000   0.4487330600000000  0.4347639800000000  0.8069081300000001   0.5512669400000000  0.9347639800000000  0.6930918699999999   0.3069081300000000  0.0512669400000000  0.5652360200000000   0.1930918700000000  0.9487330600000000  0.0652360200000000   0.8069081300000001  0.4487330600000000  0.4347639800000000   0.6930918699999999  0.5512669400000000  0.9347639800000000   0.5652360200000000  0.3069081300000000  0.0512669400000000   0.0652360200000000  0.1930918700000000  0.9487330600000000   0.4347639800000000  0.8069081300000001  0.4487330600000000   0.9347639800000000  0.6930918699999999  0.5512669400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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