# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7373e30e-4d7a-4109-b813-40a4fe5a0d52/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 BaPdCl4 / Pbcn (60) / materials id 30102](https://mdr.nims.go.jp/datasets/40ca0346-1f60-4d9c-9862-7f43de00f201)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     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>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Cl Pd Ba   1.0     6.8007725700000003    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.3805325800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.5199050500000002 Cl Pd Ba  16   4   4Direct   0.8895028200000000  0.3263702600000000  0.4692327700000000   0.3895028200000000  0.1736297400000000  0.5307672299999999   0.6104971800000000  0.1736297400000000  0.9692327700000000   0.1104971800000000  0.3263702600000000  0.0307672300000000   0.1104971800000000  0.6736297400000000  0.5307672299999999   0.6104971800000000  0.8263702600000000  0.4692327700000000   0.3895028200000000  0.8263702600000000  0.0307672300000000   0.8895028200000000  0.6736297400000000  0.9692327700000000   0.7939914800000000  0.9352899200000000  0.8965400600000000   0.2939914800000000  0.5647100800000000  0.1034599400000000   0.7060085199999999  0.5647100800000000  0.3965400600000000   0.2060085200000000  0.9352899200000000  0.6034599400000000   0.2060085200000000  0.0647100800000000  0.1034599400000000   0.7060085199999999  0.4352899200000000  0.8965400600000000   0.2939914800000000  0.4352899200000000  0.6034599400000000   0.7939914800000000  0.0647100800000000  0.3965400600000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.6474077800000000  0.7500000000000000   0.0000000000000000  0.8525922200000000  0.2500000000000000   0.5000000000000000  0.3525922200000000  0.2500000000000000   0.0000000000000000  0.1474077800000000  0.7500000000000000vasp-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     3     2     3 0.000 0.000 0.000