# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/07fd8e9e-831a-4b04-a24f-d1bb1bd708de/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 Cs2HfI6 / Fm-3m (225) / materials id 29398](https://mdr.nims.go.jp/datasets/89ee5519-dd81-4a30-8612-49bea2548d5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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>    <rc><c>   4</c><c>Hf</c><c>    178.49000000</c><c>     10.00000000</c><c>  PAW_PBE Hf_pv 06Sep2000               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 286.434200     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 I Cs Hf   1.0    11.5078612699999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.5078612699999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.5078612699999994 I Cs Hf  24   8   4Direct   0.5000000000000000  0.2544705000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2544705000000000   0.5000000000000000  0.0000000000000000  0.7455295000000000   0.5000000000000000  0.7455295000000000  0.0000000000000000   0.2455295000000000  0.0000000000000000  0.0000000000000000   0.7544705000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7544705000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7544705000000000   0.5000000000000000  0.5000000000000000  0.2455295000000000   0.5000000000000000  0.2455295000000000  0.5000000000000000   0.2455295000000000  0.5000000000000000  0.5000000000000000   0.7544705000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2544705000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7544705000000000   0.0000000000000000  0.0000000000000000  0.2455295000000000   0.0000000000000000  0.7455295000000000  0.5000000000000000   0.7455295000000000  0.0000000000000000  0.5000000000000000   0.2544705000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7544705000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2544705000000000   0.0000000000000000  0.5000000000000000  0.7455295000000000   0.0000000000000000  0.2455295000000000  0.0000000000000000   0.7455295000000000  0.5000000000000000  0.0000000000000000   0.2544705000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 286.434200     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