# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9cd1a03f-a694-4abe-bf7d-e12e9db0c16f/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 Cs2KCuF6 / Fm-3m (225) / materials id 6968](https://mdr.nims.go.jp/datasets/c2fd4b31-4f71-4fb6-a243-6e5950e4676b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Cu</c><c>     63.54600000</c><c>     17.00000000</c><c>  PAW_PBE Cu_pv 06Sep2000               </c></rc>    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 F K Cu Cs   1.0     8.9293769800000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.9293769800000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.9293769800000007 F K Cu Cs  24   4   4   8Direct   0.2148555200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7851444800000000   0.5000000000000000  0.5000000000000000  0.2148555200000000   0.0000000000000000  0.2851444800000000  0.5000000000000000   0.7851444800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2148555200000000  0.5000000000000000   0.2148555200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2851444800000000   0.5000000000000000  0.0000000000000000  0.7148555200000000   0.0000000000000000  0.7851444800000000  0.0000000000000000   0.7851444800000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7148555200000000  0.0000000000000000   0.7148555200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2851444800000000   0.0000000000000000  0.5000000000000000  0.7148555200000000   0.5000000000000000  0.2851444800000000  0.0000000000000000   0.2851444800000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2148555200000000  0.0000000000000000   0.7148555200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7851444800000000   0.0000000000000000  0.0000000000000000  0.2148555200000000   0.5000000000000000  0.7851444800000000  0.5000000000000000   0.2851444800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7148555200000000  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  0.0000000000000000  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   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000vasp-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