# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a4e3ef9c-defa-48c7-8cbd-b4b55f0ffc70/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 Na5Al3F14 / P4/mnc (128) / materials id 4752](https://mdr.nims.go.jp/datasets/50ec29a2-efdf-409f-b954-7a311fbe886f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  28</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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 = 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/POSCAR-unitcell F Na Al   1.0     7.0073181499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.0073181499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.4291715899999993 F Na Al  28  10   6Direct   0.0389354200000000  0.6804334200000000  0.6206251300000001   0.9610645799999999  0.3195665800000000  0.6206251300000001   0.1804334200000000  0.5389354200000001  0.8793748700000000   0.6804334200000000  0.9610645799999999  0.6206251300000001   0.3195665800000000  0.0389354200000000  0.6206251300000001   0.4610645800000000  0.1804334200000000  0.8793748700000000   0.5389354200000001  0.8195665800000000  0.8793748700000000   0.8195665800000000  0.4610645800000000  0.8793748700000000   0.9610645799999999  0.3195665800000000  0.3793748700000000   0.0389354200000000  0.6804334200000000  0.3793748700000000   0.8195665800000000  0.4610645800000000  0.1206251300000000   0.3195665800000000  0.0389354200000000  0.3793748700000000   0.6804334200000000  0.9610645799999999  0.3793748700000000   0.5389354200000001  0.8195665800000000  0.1206251300000000   0.4610645800000000  0.1804334200000000  0.1206251300000000   0.1804334200000000  0.5389354200000001  0.1206251300000000   0.0000000000000000  0.0000000000000000  0.1725054000000000   0.5000000000000000  0.5000000000000000  0.3274946000000000   0.0000000000000000  0.0000000000000000  0.8274946000000000   0.5000000000000000  0.5000000000000000  0.6725053999999999   0.0704972200000000  0.2479090600000000  0.0000000000000000   0.7520909400000000  0.0704972200000000  0.0000000000000000   0.2479090600000000  0.9295027800000000  0.0000000000000000   0.5704972200000000  0.2520909400000000  0.5000000000000000   0.4295027800000000  0.7479090600000000  0.5000000000000000   0.9295027800000000  0.7520909400000000  0.0000000000000000   0.7479090600000000  0.5704972200000000  0.5000000000000000   0.2520909400000000  0.4295027800000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2783627100000000  0.7783627100000000  0.2500000000000000   0.2216372900000000  0.2783627100000000  0.2500000000000000   0.7783627100000000  0.7216372900000000  0.2500000000000000   0.7216372900000000  0.2216372900000000  0.2500000000000000   0.2783627100000000  0.7783627100000000  0.7500000000000000   0.2216372900000000  0.2783627100000000  0.7500000000000000   0.7783627100000000  0.7216372900000000  0.7500000000000000   0.7216372900000000  0.2216372900000000  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 = 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     2 0.000 0.000 0.000