# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c50a2b5e-c4ba-4f14-aee5-8ecc58147341/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 Tl2SnCl6 / Fm-3m (225) / materials id 27832](https://mdr.nims.go.jp/datasets/a48685d2-cd13-4d36-9125-c33717437c07)

## 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>   4</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>    <rc><c>   8</c><c>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_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 Sn Tl   1.0     9.8367100799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.8367100799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8367100799999996 Cl Sn Tl  24   4   8Direct   0.5000000000000000  0.2521583000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2521583000000000   0.5000000000000000  0.0000000000000000  0.7478416999999999   0.5000000000000000  0.7478416999999999  0.0000000000000000   0.2478417000000000  0.0000000000000000  0.0000000000000000   0.7521583000000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7521583000000001  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7521583000000001   0.5000000000000000  0.5000000000000000  0.2478417000000000   0.5000000000000000  0.2478417000000000  0.5000000000000000   0.2478417000000000  0.5000000000000000  0.5000000000000000   0.7521583000000001  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2521583000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7521583000000001   0.0000000000000000  0.0000000000000000  0.2478417000000000   0.0000000000000000  0.7478416999999999  0.5000000000000000   0.7478416999999999  0.0000000000000000  0.5000000000000000   0.2521583000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7521583000000001  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2521583000000000   0.0000000000000000  0.5000000000000000  0.7478416999999999   0.0000000000000000  0.2478417000000000  0.0000000000000000   0.7478416999999999  0.5000000000000000  0.0000000000000000   0.2521583000000000  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   0.2500000000000000  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  0.7500000000000000vasp-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