# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/071e8447-d82d-4b7c-8746-913bc34e7790/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 Cs2ZrCl6 / Fm-3m (225) / materials id 638729](https://mdr.nims.go.jp/datasets/2c013510-6e53-4192-b0d3-f6990e1b2b80)

## 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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 = 341.213600     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 Zr Cl   1.0    10.3439840000000007    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3439840000000007    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.3439840000000007 Cs Zr Cl   8   4  24Direct   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  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   0.5000000000000000  0.0000000000000000  0.7380089500000000   0.5000000000000000  0.7380089500000000  0.0000000000000000   0.5000000000000000  0.2619910500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2619910500000000   0.7619910500000000  0.0000000000000000  0.0000000000000000   0.2380089500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2380089500000000   0.5000000000000000  0.2380089500000000  0.5000000000000000   0.5000000000000000  0.7619910500000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7619910500000000   0.7619910500000000  0.5000000000000000  0.5000000000000000   0.2380089500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2380089500000000   0.0000000000000000  0.7380089500000000  0.5000000000000000   0.0000000000000000  0.2619910500000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7619910500000000   0.2619910500000000  0.0000000000000000  0.5000000000000000   0.7380089500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7380089500000000   0.0000000000000000  0.2380089500000000  0.0000000000000000   0.0000000000000000  0.7619910500000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2619910500000000   0.2619910500000000  0.5000000000000000  0.0000000000000000   0.7380089500000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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