# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/93dc205c-b2b5-4eb8-bfb4-b38fcabfed54/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 Na2LiAlH6 / Fm-3m (225) / materials id 644092](https://mdr.nims.go.jp/datasets/d4069687-258d-4cc4-bdbd-910714230227)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     3 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>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>  24</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 648.744200     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/POSCAR-unitcell Na Li Al H   1.0     7.2842645399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2842645399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.2842645399999997 Na Li Al H   8   4   4  24Direct   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2597864300000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.2597864300000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7402135700000000   0.7402135700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2402135700000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2597864300000000   0.2597864300000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.7597864300000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2402135700000000   0.7402135700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7402135700000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7597864300000000   0.7597864300000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.2597864300000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2402135700000000   0.2402135700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2402135700000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7597864300000000   0.7597864300000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.7597864300000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7402135700000000   0.2402135700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7402135700000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2597864300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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     3 0.000 0.000 0.000