# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/af8bfcb1-8680-45a0-994a-5c61bed34b57/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 K2LiAlF6 / Fm-3m (225) / materials id 9839](https://mdr.nims.go.jp/datasets/909605d8-28eb-4c64-8b24-0ee922d14fbe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 = 648.744200     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 Li F Al K   1.0     7.8615140099999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.8615140099999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8615140099999996 Li F Al K   4  24   4   8Direct   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  0.2672869200000000  0.5000000000000000   0.2672869200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7327130800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2327130800000000   0.0000000000000000  0.0000000000000000  0.7672869200000000   0.7327130800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7672869200000000  0.0000000000000000   0.2672869200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2327130800000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7327130800000000   0.0000000000000000  0.5000000000000000  0.2672869200000000   0.7327130800000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2672869200000000  0.0000000000000000   0.7672869200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7327130800000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7327130800000000   0.5000000000000000  0.0000000000000000  0.2672869200000000   0.2327130800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7672869200000000  0.5000000000000000   0.7672869200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2327130800000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2327130800000000   0.5000000000000000  0.5000000000000000  0.7672869200000000   0.2327130800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3 0.000 0.000 0.000