# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9bd7d778-47a4-4808-9a58-784e3db37727/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 Cs2CaSnCl6 / Fm-3m (225) / materials id 989570](https://mdr.nims.go.jp/datasets/0d558819-5ad0-4e08-a071-93e948df50a4)

## 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>Ca</c><c>     40.07800000</c><c>      8.00000000</c><c>  PAW_PBE Ca_pv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </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 Ca Sn Cl   1.0    10.8971228900000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8971228900000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8971228900000003 Cs Ca Sn 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   0.2454669000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7545331000000000   0.0000000000000000  0.5000000000000000  0.2454669000000000   0.0000000000000000  0.2545331000000000  0.0000000000000000   0.5000000000000000  0.2454669000000000  0.0000000000000000   0.7545331000000000  0.5000000000000000  0.0000000000000000   0.2454669000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2545331000000000   0.0000000000000000  0.0000000000000000  0.7454669000000000   0.0000000000000000  0.7545331000000000  0.5000000000000000   0.5000000000000000  0.7454669000000000  0.5000000000000000   0.7545331000000000  0.0000000000000000  0.5000000000000000   0.7454669000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2545331000000000   0.5000000000000000  0.5000000000000000  0.7454669000000000   0.5000000000000000  0.2545331000000000  0.5000000000000000   0.0000000000000000  0.2454669000000000  0.5000000000000000   0.2545331000000000  0.5000000000000000  0.5000000000000000   0.7454669000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7545331000000000   0.5000000000000000  0.0000000000000000  0.2454669000000000   0.5000000000000000  0.7545331000000000  0.0000000000000000   0.0000000000000000  0.7454669000000000  0.0000000000000000   0.2545331000000000  0.0000000000000000  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