# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5901a603-5f3f-4712-87fb-f8c39b7d4d4e/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 Mg3MnH7 / P6_3/mmc (194) / materials id 643573](https://mdr.nims.go.jp/datasets/4e145344-0064-49ad-baef-d6fef237f09f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  56</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </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 Mn H   1.0     4.6094260699999996    0.0000000000000000    0.0000000000000000    -2.3047130400000002    3.9918800700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.2867466000000007 Mg Mn H   6   2  14Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.4335771800000000   0.3333333300000000  0.6666666700000000  0.5664228200000000   0.3333333300000000  0.6666666700000000  0.9335771800000000   0.6666666700000000  0.3333333300000000  0.0664228200000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3285501700000000  0.1642750800000000  0.9079360200000000   0.8357249200000000  0.1642750800000000  0.9079360200000000   0.8357249200000000  0.6714498300000000  0.9079360200000000   0.6714498300000000  0.8357249200000000  0.0920639800000000   0.1642750800000000  0.8357249200000000  0.0920639800000000   0.1642750800000000  0.3285501700000000  0.0920639800000000   0.6714498300000000  0.8357249200000000  0.4079360200000000   0.1642750800000000  0.8357249200000000  0.4079360200000000   0.1642750800000000  0.3285501700000000  0.4079360200000000   0.3285501700000000  0.1642750800000000  0.5920639800000000   0.8357249200000000  0.1642750800000000  0.5920639800000000   0.8357249200000000  0.6714498300000000  0.5920639800000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000vasp-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     5     5     2 0.000 0.000 0.000