# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e6eb666c-d0f4-4293-9954-615c273b4bce/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 Cs2PdCl4 / Cmcm (63) / materials id 30314](https://mdr.nims.go.jp/datasets/afea7daf-f3fd-406b-ad3d-c2f3c94c8d67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     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>  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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Cs   1.0    10.3913411399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.3913008199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2364409700000003 Cl Pd Cs  16   4   8Direct   0.0000000000000000  0.7791478100000000  0.9999516700000000   0.0000000000000000  0.2208521900000000  0.4999516700000000   0.0000000000000000  0.7791478100000000  0.5000483300000000   0.0000000000000000  0.2208521900000000  0.0000483300000000   0.7208527200000000  0.5000000000000000  0.5000000000000000   0.2791472800000000  0.5000000000000000  0.0000000000000000   0.7208527200000000  0.5000000000000000  0.0000000000000000   0.2791472800000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2791478100000000  0.9999516700000000   0.5000000000000000  0.7208521900000000  0.4999516700000000   0.5000000000000000  0.2791478100000000  0.5000483300000000   0.5000000000000000  0.7208521900000000  0.0000483300000000   0.2208527200000000  0.0000000000000000  0.5000000000000000   0.7791472800000000  0.0000000000000000  0.0000000000000000   0.2208527200000000  0.0000000000000000  0.0000000000000000   0.7791472800000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500410500000000  0.2500072400000000  0.7500000000000000   0.2499589500000000  0.7499927600000000  0.2500000000000000   0.2499589500000000  0.2500072400000000  0.7500000000000000   0.7500410500000000  0.7499927600000000  0.2500000000000000   0.2500410500000000  0.7500072400000000  0.7500000000000000   0.7499589500000000  0.2499927600000000  0.2500000000000000   0.7499589500000000  0.7500072400000000  0.7500000000000000   0.2500410500000000  0.2499927600000000  0.2500000000000000vasp-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