# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c5d01f0a-c5bd-4a12-9d29-3eb43856f9db/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 Na5Al3H14 / P4/mnc (128) / materials id 24822](https://mdr.nims.go.jp/datasets/e12a7d4e-1b0f-42eb-90eb-ca7f188e3a11)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  10</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   6</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/POSCAR-unitcell H Na Al   1.0     6.5503429400000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.5503429400000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2355654600000001 H Na Al  28  10   6Direct   0.5567163500000001  0.8196056200000000  0.1182607300000000   0.4432836500000000  0.1803943800000000  0.1182607300000000   0.3196056200000000  0.0567163500000000  0.3817392700000000   0.8196056200000000  0.4432836500000000  0.1182607300000000   0.1803943800000000  0.5567163500000001  0.1182607300000000   0.9432836500000000  0.3196056200000000  0.3817392700000000   0.0567163500000000  0.6803943800000001  0.3817392700000000   0.6803943800000001  0.9432836500000000  0.3817392700000000   0.4432836500000000  0.1803943800000000  0.8817392700000000   0.5567163500000001  0.8196056200000000  0.8817392700000000   0.6803943800000001  0.9432836500000000  0.6182607300000000   0.1803943800000000  0.5567163500000001  0.8817392700000000   0.8196056200000000  0.4432836500000000  0.8817392700000000   0.0567163500000000  0.6803943800000001  0.6182607300000000   0.9432836500000000  0.3196056200000000  0.6182607300000000   0.3196056200000000  0.0567163500000000  0.6182607300000000   0.0000000000000000  0.0000000000000000  0.1717238300000000   0.5000000000000000  0.5000000000000000  0.3282761700000000   0.0000000000000000  0.0000000000000000  0.8282761700000000   0.5000000000000000  0.5000000000000000  0.6717238300000000   0.7520143400000000  0.0954673100000000  0.0000000000000000   0.9045326900000000  0.7520143400000000  0.0000000000000000   0.0954673100000000  0.2479856600000000  0.0000000000000000   0.2520143400000000  0.4045326900000000  0.5000000000000000   0.7479856600000000  0.5954673100000001  0.5000000000000000   0.2479856600000000  0.9045326900000000  0.0000000000000000   0.5954673100000001  0.2520143400000000  0.5000000000000000   0.4045326900000000  0.7479856600000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2967140900000000  0.7967140900000000  0.2500000000000000   0.2032859100000000  0.2967140900000000  0.2500000000000000   0.7967140900000000  0.7032859100000000  0.2500000000000000   0.7032859100000000  0.2032859100000000  0.2500000000000000   0.2967140900000000  0.7967140900000000  0.7500000000000000   0.2032859100000000  0.2967140900000000  0.7500000000000000   0.7967140900000000  0.7032859100000000  0.7500000000000000   0.7032859100000000  0.2032859100000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   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     3     3     2 0.000 0.000 0.000