# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/704c8da9-23cf-4f6c-95e3-9e680f3f970e/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 Cs2PbCl6 / Fm-3m (225) / materials id 23425](https://mdr.nims.go.jp/datasets/26a7c132-e9ef-4d56-89ba-82885d87e88e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>Pb</c><c>    207.20000000</c><c>     14.00000000</c><c>  PAW_PBE Pb_d 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 Cl Cs Pb   1.0    10.4075525300000002    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.4075525300000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4075525300000002 Cl Cs Pb  24   8   4Direct   0.5000000000000000  0.0000000000000000  0.7440942900000000   0.7559057100000000  0.0000000000000000  0.0000000000000000   0.2440942900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2559057100000000   0.5000000000000000  0.2559057100000000  0.0000000000000000   0.5000000000000000  0.7440942900000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.2440942900000000   0.7559057100000000  0.5000000000000000  0.5000000000000000   0.2440942900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7559057100000000   0.5000000000000000  0.7559057100000000  0.5000000000000000   0.5000000000000000  0.2440942900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2440942900000000   0.2559057100000000  0.0000000000000000  0.5000000000000000   0.7440942900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7559057100000000   0.0000000000000000  0.2559057100000000  0.5000000000000000   0.0000000000000000  0.7440942900000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7440942900000000   0.2559057100000000  0.5000000000000000  0.0000000000000000   0.7440942900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2559057100000000   0.0000000000000000  0.7559057100000000  0.0000000000000000   0.0000000000000000  0.2440942900000000  0.0000000000000000   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  0.0000000000000000vasp-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