# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5fc2e869-09dd-43bd-a527-a113c004e0d2/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 NaPPdS4 / I4/mcm (140) / materials id 559446](https://mdr.nims.go.jp/datasets/9c4aca9d-cc72-4d44-a30a-5af300632ed6)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 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>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 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>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 337.429300     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 = 337.429300     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 P Pd S   1.0     7.2024857999999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2024857999999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.2825323700000002 Na P Pd S   4   4   4  16Direct   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.1523599500000000  0.6523599500000000  0.6402784500000001   0.6523599500000000  0.1523599500000000  0.8597215499999999   0.3476400500000000  0.1523599500000000  0.6402784500000001   0.6523599500000000  0.8476400500000000  0.6402784500000001   0.3476400500000000  0.8476400500000000  0.8597215499999999   0.1523599500000000  0.3476400500000000  0.8597215499999999   0.8476400500000000  0.6523599500000000  0.8597215499999999   0.8476400500000000  0.3476400500000000  0.6402784500000001   0.6523599500000000  0.1523599500000000  0.1402784500000000   0.1523599500000000  0.6523599500000000  0.3597215500000000   0.8476400500000000  0.6523599500000000  0.1402784500000000   0.1523599500000000  0.3476400500000000  0.1402784500000000   0.8476400500000000  0.3476400500000000  0.3597215500000000   0.6523599500000000  0.8476400500000000  0.3597215500000000   0.3476400500000000  0.1523599500000000  0.3597215500000000   0.3476400500000000  0.8476400500000000  0.1402784500000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 337.429300     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     3     2 0.000 0.000 0.000