# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4241d9c5-9997-4b6e-934c-4d379fb1a9e5/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 Cs2LiInBr6 / Fm-3m (225) / materials id 989405](https://mdr.nims.go.jp/datasets/1058989c-0c6b-48d7-89af-30cda038fe98)

## 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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   4</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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 Cs Li In Br   1.0    10.8005218599999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8005218599999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8005218599999999 Cs Li In Br   8   4   4  24Direct   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   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2479867300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7520132700000000   0.0000000000000000  0.5000000000000000  0.2479867300000000   0.0000000000000000  0.2520132700000000  0.0000000000000000   0.5000000000000000  0.2479867300000000  0.0000000000000000   0.7520132700000000  0.5000000000000000  0.0000000000000000   0.2479867300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2520132700000000   0.0000000000000000  0.0000000000000000  0.7479867300000000   0.0000000000000000  0.7520132700000000  0.5000000000000000   0.5000000000000000  0.7479867300000000  0.5000000000000000   0.7520132700000000  0.0000000000000000  0.5000000000000000   0.7479867300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2520132700000000   0.5000000000000000  0.5000000000000000  0.7479867300000000   0.5000000000000000  0.2520132700000000  0.5000000000000000   0.0000000000000000  0.2479867300000000  0.5000000000000000   0.2520132700000000  0.5000000000000000  0.5000000000000000   0.7479867300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7520132700000000   0.5000000000000000  0.0000000000000000  0.2479867300000000   0.5000000000000000  0.7520132700000000  0.0000000000000000   0.0000000000000000  0.7479867300000000  0.0000000000000000   0.2520132700000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000