# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/78e5a5c3-f1fb-4287-83a6-a77850028da4/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 Tl2SiF6 / Fm-3m (225) / materials id 5033](https://mdr.nims.go.jp/datasets/e9c13ca4-e457-41e6-b4c8-e7182f85a5dc)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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 = 520.000000     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 F Si Tl   1.0     8.3982969799999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3982969799999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3982969799999996 F Si Tl  24   4   8Direct   0.5000000000000000  0.0000000000000000  0.2961310200000000   0.5000000000000000  0.7038689800000000  0.0000000000000000   0.5000000000000000  0.2961310200000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7038689800000000   0.2038689800000000  0.0000000000000000  0.0000000000000000   0.7961310200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7961310200000000   0.5000000000000000  0.2038689800000000  0.5000000000000000   0.5000000000000000  0.7961310200000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2038689800000000   0.2038689800000000  0.5000000000000000  0.5000000000000000   0.7961310200000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7961310200000000   0.0000000000000000  0.7038689800000000  0.5000000000000000   0.0000000000000000  0.2961310200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2038689800000000   0.7038689800000000  0.0000000000000000  0.5000000000000000   0.2961310200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2961310200000000   0.0000000000000000  0.2038689800000000  0.0000000000000000   0.0000000000000000  0.7961310200000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7038689800000000   0.7038689800000000  0.5000000000000000  0.0000000000000000   0.2961310200000000  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 = 520.000000     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