# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0d2db484-f4ab-4e3a-80a7-35b6527076d7/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 Cs2PdI6 / I4/mmm (139) / materials id 29806](https://mdr.nims.go.jp/datasets/75fde53d-06bf-4c1d-8b60-7f5e1419a6dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Pd</c><c>    106.42000000</c><c>     16.00000000</c><c>  PAW_PBE Pd_pv 28Jan2005               </c></rc>    <rc><c>  32</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  96</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 326.202500     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/INCAR-nac      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     EDIFF = 1.000000e-08    ISMEAR = 0     SIGMA = 1.000000e-02     IALGO = 38     LREAL = .FALSE.   ADDGRID = .TRUE.     LWAVE = .FALSE.    LCHARG = .FALSE.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Pd Cs I   1.0     8.8608198700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8608198700000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1018640299999998 Pd Cs I   2   4  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.2088322800000000  0.2088322800000000  0.0000000000000000   0.7911677200000000  0.2088322800000000  0.0000000000000000   0.2088322800000000  0.7911677200000000  0.0000000000000000   0.2911677200000000  0.2911677200000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.1562119000000000   0.5000000000000000  0.5000000000000000  0.8437881000000000   0.7088322800000000  0.7088322800000000  0.5000000000000000   0.2911677200000000  0.7088322800000000  0.5000000000000000   0.7088322800000000  0.2911677200000000  0.5000000000000000   0.7911677200000000  0.7911677200000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.6562119000000000   0.0000000000000000  0.0000000000000000  0.3437881000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 326.202500     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