# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7b60b506-f550-401b-89ae-89fdd318946f/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 Mg2AlB2Ir5 / P4/mbm (127) / materials id 865047](https://mdr.nims.go.jp/datasets/a575ab5a-d909-44a2-8b67-c5b4e30b731c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     7 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>   8</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  16</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  40</c><c>Ir</c><c>    192.22000000</c><c>      9.00000000</c><c>  PAW_PBE Ir 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 B Ir   1.0     9.3963327400000001   -0.0000000000000000    0.0000000000000000    -0.0000000000000000    9.3963327400000001    0.0000000000000000    -0.0000000000000000   -0.0000000000000000    2.9009687199999998 Mg Al B Ir   4   2   4  10Direct   0.6766983600000001  0.1766983600000000  0.0000000000000000   0.1766983600000000  0.3233016400000000  0.0000000000000000   0.8233016399999999  0.6766983600000001  0.0000000000000000   0.3233016400000000  0.8233016399999999  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.3749502500000000  0.1250497500000000  0.0000000000000000   0.8749502500000000  0.3749502500000000  0.0000000000000000   0.1250497500000000  0.6250497500000001  0.0000000000000000   0.6250497500000001  0.8749502500000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.2136710700000000  0.0698850800000000  0.5000000000000000   0.9301149200000000  0.2136710700000000  0.5000000000000000   0.4301149200000000  0.2863289300000000  0.5000000000000000   0.7136710700000000  0.4301149200000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.2863289300000000  0.5698850799999999  0.5000000000000000   0.5698850799999999  0.7136710700000000  0.5000000000000000   0.0698850800000000  0.7863289300000000  0.5000000000000000   0.7863289300000000  0.9301149200000000  0.5000000000000000vasp-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     2     2     7 0.000 0.000 0.000