# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4195542a-bf79-476c-89df-3c231f5de3b9/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 K2TiCl6 / Fm-3m (225) / materials id 27839](https://mdr.nims.go.jp/datasets/0333834b-0f63-496e-9fea-482de6a71266)

## 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>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   4</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 K Ti   1.0     9.7526500699999996    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.7526500699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.7526500699999996 Cl K Ti  24   8   4Direct   0.5000000000000000  0.7393888800000000  0.0000000000000000   0.2393888800000000  0.0000000000000000  0.0000000000000000   0.7606111200000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2606111200000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2606111200000000   0.5000000000000000  0.0000000000000000  0.7393888800000000   0.5000000000000000  0.2393888800000000  0.5000000000000000   0.2393888800000000  0.5000000000000000  0.5000000000000000   0.7606111200000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7606111200000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7606111200000000   0.5000000000000000  0.5000000000000000  0.2393888800000000   0.0000000000000000  0.7393888800000000  0.5000000000000000   0.7393888800000000  0.0000000000000000  0.5000000000000000   0.2606111200000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2606111200000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7606111200000000   0.0000000000000000  0.0000000000000000  0.2393888800000000   0.0000000000000000  0.2393888800000000  0.0000000000000000   0.7393888800000000  0.5000000000000000  0.0000000000000000   0.2606111200000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7606111200000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2606111200000000   0.0000000000000000  0.5000000000000000  0.7393888800000000   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