# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b0d42e37-9690-4dd8-b211-3db1a33756af/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 Cs2NaAsCl6 / Fm-3m (225) / materials id 989608](https://mdr.nims.go.jp/datasets/b4dca050-82d3-4048-85c4-beaeb9962abd)

## 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>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </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 = 375.246300     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 Na As Cl   1.0    10.4426035899999992    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4426035899999992    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4426035899999992 Cs Na As Cl   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   0.2621761200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7378238800000000   0.0000000000000000  0.5000000000000000  0.2621761200000000   0.0000000000000000  0.2378238800000000  0.0000000000000000   0.5000000000000000  0.2621761200000000  0.0000000000000000   0.7378238800000000  0.5000000000000000  0.0000000000000000   0.2621761200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2378238800000000   0.0000000000000000  0.0000000000000000  0.7621761200000000   0.0000000000000000  0.7378238800000000  0.5000000000000000   0.5000000000000000  0.7621761200000000  0.5000000000000000   0.7378238800000000  0.0000000000000000  0.5000000000000000   0.7621761200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2378238800000000   0.5000000000000000  0.5000000000000000  0.7621761200000000   0.5000000000000000  0.2378238800000000  0.5000000000000000   0.0000000000000000  0.2621761200000000  0.5000000000000000   0.2378238800000000  0.5000000000000000  0.5000000000000000   0.7621761200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7378238800000000   0.5000000000000000  0.0000000000000000  0.2621761200000000   0.5000000000000000  0.7378238800000000  0.0000000000000000   0.0000000000000000  0.7621761200000000  0.0000000000000000   0.2378238800000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 375.246300     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