# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2dfe33b2-acc6-4a33-8f61-9280d47fa4ab/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 K2PdCl6 / Fm-3m (225) / materials id 23067](https://mdr.nims.go.jp/datasets/d8e38243-47f7-4512-9677-9e81274547a2)

## 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>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </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 Pd   1.0     9.6742924699999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.6742924699999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.6742924699999993 Cl K Pd  24   8   4Direct   0.7612818900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2387181100000000  0.5000000000000000   0.5000000000000000  0.2612818900000000  0.0000000000000000   0.2387181100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2612818900000000   0.5000000000000000  0.5000000000000000  0.2387181100000000   0.7612818900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7387181100000000  0.0000000000000000   0.5000000000000000  0.7612818900000000  0.5000000000000000   0.2387181100000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7612818900000000   0.5000000000000000  0.0000000000000000  0.7387181100000000   0.2612818900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2387181100000000  0.0000000000000000   0.0000000000000000  0.2612818900000000  0.5000000000000000   0.7387181100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7612818900000000   0.0000000000000000  0.5000000000000000  0.7387181100000000   0.2612818900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7387181100000000  0.5000000000000000   0.0000000000000000  0.7612818900000000  0.0000000000000000   0.7387181100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2612818900000000   0.0000000000000000  0.0000000000000000  0.2387181100000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   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