# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a0d0c420-3861-4d29-be89-902813b36e38/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 Cs2AlTlH6 / Fm-3m (225) / materials id 989575](https://mdr.nims.go.jp/datasets/8fd381a8-2833-49be-93bf-e7158dacaf3d)

## 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>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   4</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 325.000000     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 Al Tl H   1.0     8.6355851700000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6355851700000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6355851700000006 Cs Al Tl H   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  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  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   0.2068489600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7931510400000000   0.0000000000000000  0.5000000000000000  0.2068489600000000   0.0000000000000000  0.2931510400000000  0.0000000000000000   0.5000000000000000  0.2068489600000000  0.0000000000000000   0.7931510400000000  0.5000000000000000  0.0000000000000000   0.2068489600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2931510400000000   0.0000000000000000  0.0000000000000000  0.7068489600000001   0.0000000000000000  0.7931510400000000  0.5000000000000000   0.5000000000000000  0.7068489600000001  0.5000000000000000   0.7931510400000000  0.0000000000000000  0.5000000000000000   0.7068489600000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2931510400000000   0.5000000000000000  0.5000000000000000  0.7068489600000001   0.5000000000000000  0.2931510400000000  0.5000000000000000   0.0000000000000000  0.2068489600000000  0.5000000000000000   0.2931510400000000  0.5000000000000000  0.5000000000000000   0.7068489600000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7931510400000000   0.5000000000000000  0.0000000000000000  0.2068489600000000   0.5000000000000000  0.7931510400000000  0.0000000000000000   0.0000000000000000  0.7068489600000001  0.0000000000000000   0.2931510400000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 325.000000     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