# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d33178e7-b97b-4c1a-9381-742d7e603db6/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 Mg(AlSe2)2 / R-3m (166) / materials id 9479](https://mdr.nims.go.jp/datasets/0165ce01-9073-4f26-848b-3f972d4c03fe)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  24</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  48</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 = 525.107700     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 = 525.107700     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 Mg Al Se   1.0     3.8740943400000001    0.0000000000000000    0.0000000000000000    -1.9370471800000000    3.3550641200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   39.0087214699999976 Mg Al Se   3   6  12Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.6666666700000000  0.9046072800000000   0.6666666700000000  0.3333333300000000  0.0953927200000000   0.0000000000000000  0.0000000000000000  0.2379406200000000   0.3333333300000000  0.6666666700000000  0.4287260500000000   0.6666666700000000  0.3333333300000000  0.5712739499999999   0.0000000000000000  0.0000000000000000  0.7620593800000000   0.6666666700000000  0.3333333300000000  0.0365302400000000   0.3333333300000000  0.6666666700000000  0.9634697600000000   0.0000000000000000  0.0000000000000000  0.1229127100000000   0.0000000000000000  0.0000000000000000  0.8770872900000000   0.3333333300000000  0.6666666700000000  0.3698635700000000   0.0000000000000000  0.0000000000000000  0.2968031000000000   0.6666666700000000  0.3333333300000000  0.4562460400000000   0.6666666700000000  0.3333333300000000  0.2104206200000000   0.0000000000000000  0.0000000000000000  0.7031969000000000   0.6666666700000000  0.3333333300000000  0.6301364300000001   0.3333333300000000  0.6666666700000000  0.7895793799999999   0.3333333300000000  0.6666666700000000  0.5437539600000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     6     6     1 0.000 0.000 0.000