# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ae6e2ad0-b7bc-4702-860c-095baf5c8077/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 Cs2LiLuCl6 / Fm-3m (225) / materials id 570379](https://mdr.nims.go.jp/datasets/b9bcd9cc-153d-46d1-9992-f9e5ee0d0d9e)

## 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>Lu</c><c>    174.96700000</c><c>      9.00000000</c><c>  PAW_PBE Lu_3 06Sep2000                </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 Lu Cl   1.0    10.2727977999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2727977999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2727977999999993 Cs Li Lu 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   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2513209700000000   0.5000000000000000  0.2513209700000000  0.0000000000000000   0.2486790300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7486790300000000  0.0000000000000000   0.7513209700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7486790300000000   0.5000000000000000  0.5000000000000000  0.7513209700000000   0.5000000000000000  0.7513209700000000  0.5000000000000000   0.2486790300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2486790300000000  0.5000000000000000   0.7513209700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2486790300000000   0.0000000000000000  0.0000000000000000  0.7513209700000000   0.0000000000000000  0.2513209700000000  0.5000000000000000   0.7486790300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7486790300000000  0.5000000000000000   0.2513209700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2486790300000000   0.0000000000000000  0.5000000000000000  0.2513209700000000   0.0000000000000000  0.7513209700000000  0.0000000000000000   0.7486790300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2486790300000000  0.0000000000000000   0.2513209700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7486790300000000vasp-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