# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a7021b55-ac1f-4f0c-b37a-a540a34f531f/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 Na3AlH6 / P2_1/c (14) / materials id 23705](https://mdr.nims.go.jp/datasets/9a196dec-eff6-490b-b270-a654160881c9)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  24</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </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 H Na Al   1.0     5.2670109099999998    0.0000000000000000   -0.0003305300000000     0.0000000000000000    5.4620663699999996    0.0000000000000000    -5.2708489900000002    0.0000000000000000    7.5751929200000001 H Na Al  12   6   2Direct   0.2242341800000000  0.7708565800000000  0.5625355100000000   0.7757658199999999  0.2708565800000000  0.9374644900000000   0.7757658199999999  0.2291434200000000  0.4374644900000000   0.2242341800000000  0.7291434200000000  0.0625355100000000   0.6803022800000000  0.8299669400000000  0.9557737800000000   0.3196977200000000  0.3299669400000000  0.5442262200000000   0.3196977200000000  0.1700330600000000  0.0442262200000000   0.6803022800000000  0.6700330600000000  0.4557737800000000   0.8809539000000000  0.9527663200000001  0.7808052100000000   0.1190461000000000  0.4527663200000000  0.7191947900000000   0.1190461000000000  0.0472336800000000  0.2191947900000000   0.8809539000000000  0.5472336799999999  0.2808052100000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7373415300000000  0.9527044099999999  0.2474030900000000   0.2626584700000000  0.4527044100000000  0.2525969100000000   0.2626584700000000  0.0472955900000000  0.7525969100000001   0.7373415300000000  0.5472955900000001  0.7474030899999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     5     4     3 0.000 0.000 0.000