# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e719ee9-4817-4048-9c7c-3cf4d4aab614/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 Na2AlH4ClO4 / P4/nmm (129) / materials id 643248](https://mdr.nims.go.jp/datasets/60331825-c9e4-465a-b2b9-1e7dcc9f7522)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>   4</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  16</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Al H Cl O   1.0     7.5488146299999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.5488146299999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9455516800000003 Na Al H Cl O   4   2   8   2   8Direct   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7062539900000000  0.1018438600000000   0.0000000000000000  0.2937460100000000  0.1018438600000000   0.5000000000000000  0.2062539900000000  0.8981561400000000   0.5000000000000000  0.7937460100000000  0.8981561400000000   0.2937460100000000  0.0000000000000000  0.8981561400000000   0.7062539900000000  0.0000000000000000  0.8981561400000000   0.7937460100000000  0.5000000000000000  0.1018438600000000   0.2062539900000000  0.5000000000000000  0.1018438600000000   0.0000000000000000  0.5000000000000000  0.7862265400000000   0.5000000000000000  0.0000000000000000  0.2137734600000000   0.0000000000000000  0.8128851900000000  0.2172614700000000   0.0000000000000000  0.1871148100000000  0.2172614700000000   0.5000000000000000  0.3128851900000000  0.7827385300000000   0.5000000000000000  0.6871148100000000  0.7827385300000000   0.1871148100000000  0.0000000000000000  0.7827385300000000   0.8128851900000000  0.0000000000000000  0.7827385300000000   0.6871148100000000  0.5000000000000000  0.2172614700000000   0.3128851900000000  0.5000000000000000  0.2172614700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     4 0.000 0.000 0.000