# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/90aa3470-5a9f-4b30-8347-ff93258c13f4/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 Na2PdCl4 / P4/ncc (130) / materials id 29359](https://mdr.nims.go.jp/datasets/057a1a1e-a00c-4c9d-be2f-be9ecd908b6e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     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>  16</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   8</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/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 Na Cl Pd   1.0     9.4619356499999991    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.4619356499999991    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4994639999999997 Na Cl Pd   8  16   4Direct   0.6977878200000001  0.3022121800000000  0.2500000000000000   0.1977878200000000  0.1977878200000000  0.2500000000000000   0.8022121799999999  0.8022121799999999  0.2500000000000000   0.3022121800000000  0.6977878200000001  0.2500000000000000   0.8022121799999999  0.1977878200000000  0.7500000000000000   0.3022121800000000  0.3022121800000000  0.7500000000000000   0.6977878200000001  0.6977878200000001  0.7500000000000000   0.1977878200000000  0.8022121799999999  0.7500000000000000   0.7629612100000001  0.4488150700000000  0.5640580500000000   0.0511849300000000  0.2629612100000000  0.5640580500000000   0.9488150700000000  0.7370387899999999  0.5640580500000000   0.0511849300000000  0.7370387899999999  0.0640580500000000   0.7629612100000001  0.5511849300000000  0.0640580500000000   0.9488150700000000  0.2629612100000000  0.0640580500000000   0.5511849300000000  0.7629612100000001  0.4359419500000000   0.2370387900000000  0.4488150700000000  0.0640580500000000   0.2629612100000000  0.9488150700000000  0.4359419500000000   0.7370387899999999  0.0511849300000000  0.4359419500000000   0.2629612100000000  0.0511849300000000  0.9359419500000000   0.4488150700000000  0.2370387900000000  0.4359419500000000   0.7370387899999999  0.9488150700000000  0.9359419500000000   0.5511849300000000  0.2370387900000000  0.9359419500000000   0.4488150700000000  0.7629612100000001  0.9359419500000000   0.2370387900000000  0.5511849300000000  0.5640580500000000   0.0000000000000000  0.5000000000000000  0.0604827200000000   0.0000000000000000  0.5000000000000000  0.5604827200000000   0.5000000000000000  0.0000000000000000  0.9395172800000000   0.5000000000000000  0.0000000000000000  0.4395172800000000vasp-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     3 0.000 0.000 0.000