# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/aa086c88-b492-45e3-9e5e-173bd547724b/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 Cs2LiYCl6 / Fm-3m (225) / materials id 567652](https://mdr.nims.go.jp/datasets/849c77cf-0384-4a84-bee7-4d4fc748f5f9)

## 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Y Cl   1.0    10.3607749200000008    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3607749200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3607749200000008 Cs Li Y Cl   8   4   4  24Direct   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  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  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   0.0000000000000000  0.2518445400000000  0.5000000000000000   0.7518445400000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7481554600000000   0.0000000000000000  0.7481554600000000  0.5000000000000000   0.2481554600000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2518445400000000   0.0000000000000000  0.7518445400000000  0.0000000000000000   0.7518445400000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.2481554600000000   0.0000000000000000  0.2481554600000000  0.0000000000000000   0.2481554600000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.7518445400000000   0.5000000000000000  0.2518445400000000  0.0000000000000000   0.2518445400000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2481554600000000   0.5000000000000000  0.7481554600000000  0.0000000000000000   0.7481554600000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7518445400000000   0.5000000000000000  0.7518445400000000  0.5000000000000000   0.2518445400000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.7481554600000000   0.5000000000000000  0.2481554600000000  0.5000000000000000   0.7481554600000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.2518445400000000vasp-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