# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/eae9fcb8-76de-4720-85fb-8b51d1f69903/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 Cs2NaYBr6 / Fm-3m (225) / materials id 571467](https://mdr.nims.go.jp/datasets/802f7089-ec70-44a8-9406-c86d96ae1c61)

## 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>Y </c><c>     88.90600000</c><c>     11.00000000</c><c>  PAW_PBE Y_sv 25May2007                </c></rc>    <rc><c>  24</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 Y Br   1.0    11.2207528199999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2207528199999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2207528199999995 Cs Na Y Br   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  0.7452767499999999   0.5000000000000000  0.0000000000000000  0.2547232500000000   0.2452767500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2547232500000000  0.0000000000000000   0.5000000000000000  0.7452767499999999  0.0000000000000000   0.7547232500000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2452767500000000   0.5000000000000000  0.5000000000000000  0.7547232500000001   0.2452767500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7547232500000001  0.5000000000000000   0.5000000000000000  0.2452767500000000  0.5000000000000000   0.7547232500000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2452767500000000   0.0000000000000000  0.0000000000000000  0.7547232500000001   0.7452767499999999  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2547232500000000  0.5000000000000000   0.0000000000000000  0.7452767499999999  0.5000000000000000   0.2547232500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7452767499999999   0.0000000000000000  0.5000000000000000  0.2547232500000000   0.7452767499999999  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7547232500000001  0.0000000000000000   0.0000000000000000  0.2452767500000000  0.0000000000000000   0.2547232500000000  0.5000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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