# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/86ee585b-4d43-433a-acc7-97efac0ec0fb/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 K6MnSe4 / P6_3mc (186) / materials id 18481](https://mdr.nims.go.jp/datasets/5574e3fe-8e49-47fb-8270-39abd298647a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </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 K Mn Se   1.0    10.1398026199999993    0.0000000000000000    0.0000000000000000    -5.0699013099999997    8.7813266599999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.8511729399999997 K Mn Se  12   2   8Direct   0.1397743900000000  0.8602256100000000  0.5463441300000000   0.2795487700000000  0.1397743900000000  0.0463441300000000   0.8602256100000000  0.7204512300000000  0.0463441300000000   0.1397743900000000  0.2795487700000000  0.5463441300000000   0.7204512300000000  0.8602256100000000  0.5463441300000000   0.8602256100000000  0.1397743900000000  0.0463441300000000   0.5287458199999999  0.4712541800000000  0.3645802800000000   0.0574916200000000  0.5287458199999999  0.8645802800000000   0.4712541800000000  0.9425083800000000  0.8645802800000000   0.5287458199999999  0.0574916200000000  0.3645802800000000   0.9425083800000000  0.4712541800000000  0.3645802800000000   0.4712541800000000  0.5287458199999999  0.8645802800000000   0.3333333300000000  0.6666666700000000  0.2519903500000000   0.6666666700000000  0.3333333300000000  0.7519903500000000   0.3333333300000000  0.6666666700000000  0.5505705700000000   0.6666666700000000  0.3333333300000000  0.0505705700000000   0.2067735800000000  0.7932264200000000  0.1591219500000000   0.4135471500000000  0.2067735800000000  0.6591219500000001   0.7932264200000000  0.5864528500000000  0.6591219500000001   0.2067735800000000  0.4135471500000000  0.1591219500000000   0.5864528500000000  0.7932264200000000  0.1591219500000000   0.7932264200000000  0.2067735800000000  0.6591219500000001vasp-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     2 0.000 0.000 0.000