# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1974562-2c1d-4921-9ea7-19eb829d97dc/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 K4GeSe4 / P-43n (218) / materials id 568847](https://mdr.nims.go.jp/datasets/d54e3093-37d7-48b2-89b1-74bdd5a983dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>   8</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  32</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 = 403.382200     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 Ge Se   1.0    13.2670289599999993    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.2670289599999993    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.2670289599999993 K Ge Se  32   8  32Direct   0.9109587299999999  0.6488138800000001  0.8680009399999999   0.3504323900000000  0.3504323900000000  0.6495676100000001   0.3511861200000000  0.8680009399999999  0.0890412700000000   0.3680009400000000  0.8511861199999999  0.5890412700000001   0.3511861200000000  0.1319990600000000  0.9109587299999999   0.8511861199999999  0.5890412700000001  0.3680009400000000   0.4109587300000000  0.3680009400000000  0.1488138800000000   0.3504323900000000  0.6495676100000001  0.3504323900000000   0.1495676100000000  0.8504323900000000  0.8504323900000000   0.6495676100000001  0.3504323900000000  0.3504323900000000   0.1495676100000000  0.1495676100000000  0.1495676100000000   0.5890412700000001  0.3680009400000000  0.8511861199999999   0.8504323900000000  0.1495676100000000  0.8504323900000000   0.8680009399999999  0.0890412700000000  0.3511861200000000   0.6319990600000001  0.1488138800000000  0.5890412700000001   0.1319990600000000  0.0890412700000000  0.6488138800000001   0.0890412700000000  0.3511861200000000  0.8680009399999999   0.6488138800000001  0.8680009399999999  0.9109587299999999   0.1488138800000000  0.4109587300000000  0.3680009400000000   0.6488138800000001  0.1319990600000000  0.0890412700000000   0.1319990600000000  0.9109587299999999  0.3511861200000000   0.6319990600000001  0.8511861199999999  0.4109587300000000   0.8511861199999999  0.4109587300000000  0.6319990600000001   0.0890412700000000  0.6488138800000001  0.1319990600000000   0.1488138800000000  0.5890412700000001  0.6319990600000001   0.3680009400000000  0.1488138800000000  0.4109587300000000   0.5890412700000001  0.6319990600000001  0.1488138800000000   0.6495676100000001  0.6495676100000001  0.6495676100000001   0.8504323900000000  0.8504323900000000  0.1495676100000000   0.4109587300000000  0.6319990600000001  0.8511861199999999   0.8680009399999999  0.9109587299999999  0.6488138800000001   0.9109587299999999  0.3511861200000000  0.1319990600000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.3862656200000000  0.0979548600000000  0.6531344800000001   0.5979548600000000  0.8862656200000000  0.1531344800000000   0.3468655200000000  0.6137343800000000  0.0979548600000000   0.9020451400000000  0.6531344800000001  0.6137343800000000   0.1137343800000000  0.8468655200000000  0.5979548600000000   0.1137343800000000  0.1531344800000000  0.4020451400000000   0.1028207400000000  0.8971792600000000  0.1028207400000000   0.8862656200000000  0.1531344800000000  0.5979548600000000   0.3468655200000000  0.3862656200000000  0.9020451400000000   0.6531344800000001  0.3862656200000000  0.0979548600000000   0.8971792600000000  0.8971792600000000  0.8971792600000000   0.4020451400000000  0.8862656200000000  0.8468655200000000   0.4020451400000000  0.1137343800000000  0.1531344800000000   0.6028207400000001  0.6028207400000001  0.3971792600000000   0.1531344800000000  0.5979548600000000  0.8862656200000000   0.1028207400000000  0.1028207400000000  0.8971792600000000   0.6531344800000001  0.6137343800000000  0.9020451400000000   0.0979548600000000  0.6531344800000001  0.3862656200000000   0.8468655200000000  0.5979548600000000  0.1137343800000000   0.3971792600000000  0.6028207400000001  0.6028207400000001   0.8468655200000000  0.4020451400000000  0.8862656200000000   0.3971792600000000  0.3971792600000000  0.3971792600000000   0.3862656200000000  0.9020451400000000  0.3468655200000000   0.0979548600000000  0.3468655200000000  0.6137343800000000   0.6028207400000001  0.3971792600000000  0.6028207400000001   0.8862656200000000  0.8468655200000000  0.4020451400000000   0.6137343800000000  0.0979548600000000  0.3468655200000000   0.1531344800000000  0.4020451400000000  0.1137343800000000   0.5979548600000000  0.1137343800000000  0.8468655200000000   0.8971792600000000  0.1028207400000000  0.1028207400000000   0.6137343800000000  0.9020451400000000  0.6531344800000001   0.9020451400000000  0.3468655200000000  0.3862656200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     1     1     1 0.000 0.000 0.000