# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/afc976c9-0bbd-4d14-97c0-137c0d58ea8a/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 Ag2PdCl4 / Cmce (64) / materials id 28557](https://mdr.nims.go.jp/datasets/cb7ed3ee-0f8d-42a8-b45d-9de8de4230f0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <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>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 387.224500     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 = 387.224500     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 Cl Pd Ag   1.0     9.7869396599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.0160242200000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.9465712599999998 Cl Pd Ag  16   4   8Direct   0.5000000000000000  0.8063401800000000  0.2120871800000000   0.5000000000000000  0.6936598199999999  0.7120871799999999   0.5000000000000000  0.3063401800000000  0.2879128200000000   0.5000000000000000  0.1936598200000000  0.7879128200000001   0.2660637400000000  0.5000000000000000  0.5000000000000000   0.2339362600000000  0.5000000000000000  0.0000000000000000   0.7660637400000000  0.5000000000000000  0.0000000000000000   0.7339362600000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.3063401800000000  0.2120871800000000   0.0000000000000000  0.1936598200000000  0.7120871799999999   0.0000000000000000  0.8063401800000000  0.2879128200000000   0.0000000000000000  0.6936598199999999  0.7879128200000001   0.7660637400000000  0.0000000000000000  0.5000000000000000   0.7339362600000000  0.0000000000000000  0.0000000000000000   0.2660637400000000  0.0000000000000000  0.0000000000000000   0.2339362600000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7180599599999999  0.2500000000000000   0.7500000000000000  0.2819400400000000  0.7500000000000000   0.2500000000000000  0.7180599599999999  0.2500000000000000   0.2500000000000000  0.2819400400000000  0.7500000000000000   0.2500000000000000  0.2180599600000000  0.2500000000000000   0.2500000000000000  0.7819400400000001  0.7500000000000000   0.7500000000000000  0.2180599600000000  0.2500000000000000   0.7500000000000000  0.7819400400000001  0.7500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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