# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f8d7ce53-e20b-4cdc-9a91-3f4d416373b1/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 Na6MnSe4 / P6_3mc (186) / materials id 14780](https://mdr.nims.go.jp/datasets/ba599a9c-3d6a-453d-8454-8099d5dbee99)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   4</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  16</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 Mn Se   1.0     9.2504689199999994    0.0000000000000000    0.0000000000000000    -4.6252344599999997    8.0111410900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.0324673899999999 Na Mn Se  12   2   8Direct   0.2831794500000000  0.1415897200000000  0.4527661400000000   0.1415897200000000  0.8584102800000000  0.9527661400000000   0.1415897200000000  0.2831794500000000  0.9527661400000000   0.8584102800000000  0.7168205500000000  0.4527661400000000   0.8584102800000000  0.1415897200000000  0.4527661400000000   0.7168205500000000  0.8584102800000000  0.9527661400000000   0.0561964800000000  0.5280982400000001  0.6350359000000000   0.5280982400000001  0.4719017600000000  0.1350359000000000   0.5280982400000001  0.0561964800000000  0.1350359000000000   0.4719017600000000  0.9438035200000000  0.6350359000000000   0.4719017600000000  0.5280982400000001  0.6350359000000000   0.9438035200000000  0.4719017600000000  0.1350359000000000   0.6666666700000000  0.3333333300000000  0.7507858400000000   0.3333333300000000  0.6666666700000000  0.2507858400000000   0.6666666700000000  0.3333333300000000  0.4199314500000000   0.3333333300000000  0.6666666700000000  0.9199314500000000   0.3894403500000000  0.1947201800000000  0.8511922100000000   0.1947201800000000  0.8052798200000000  0.3511922100000000   0.1947201800000000  0.3894403500000000  0.3511922100000000   0.8052798200000000  0.6105596500000000  0.8511922100000000   0.8052798200000000  0.1947201800000000  0.8511922100000000   0.6105596500000000  0.8052798200000000  0.3511922100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     2     2     3 0.000 0.000 0.000