# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9e3827b5-a549-4ab4-9038-76b17dbb15c6/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 Cs2ICl6F / Fm-3m (225) / materials id 989516](https://mdr.nims.go.jp/datasets/64599fbe-2b21-423b-87cf-930960cdf440)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>   4</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</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 Cs I Cl F   1.0    10.3900346399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3900346399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3900346399999997 Cs I Cl F   8   4  24   4Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7561805300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7438194700000000   0.5000000000000000  0.0000000000000000  0.2561805300000000   0.0000000000000000  0.2438194700000000  0.0000000000000000   0.5000000000000000  0.2561805300000000  0.0000000000000000   0.2438194700000000  0.0000000000000000  0.0000000000000000   0.7561805300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2438194700000000   0.5000000000000000  0.5000000000000000  0.7561805300000000   0.0000000000000000  0.7438194700000000  0.5000000000000000   0.5000000000000000  0.7561805300000000  0.5000000000000000   0.2438194700000000  0.5000000000000000  0.5000000000000000   0.2561805300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2438194700000000   0.0000000000000000  0.0000000000000000  0.7561805300000000   0.5000000000000000  0.2438194700000000  0.5000000000000000   0.0000000000000000  0.2561805300000000  0.5000000000000000   0.7438194700000000  0.0000000000000000  0.5000000000000000   0.2561805300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7438194700000000   0.0000000000000000  0.5000000000000000  0.2561805300000000   0.5000000000000000  0.7438194700000000  0.0000000000000000   0.0000000000000000  0.7561805300000000  0.0000000000000000   0.7438194700000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000vasp-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