# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/75488667-77a3-49e8-bcb9-e358e37bb8ff/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 KGe / P-43n (218) / materials id 2146](https://mdr.nims.go.jp/datasets/d27796c2-b7e2-426d-b485-2d9c02c24d33)

## 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>  32</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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   1.0    12.6746696199999995    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.6746696199999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.6746696199999995 K Ge  32  32Direct   0.3365645300000000  0.0664387900000000  0.1405619400000000   0.3365645300000000  0.9335612100000000  0.8594380600000000   0.0664387900000000  0.1405619400000000  0.3365645300000000   0.9335612100000000  0.1405619400000000  0.6634354700000000   0.1405619400000000  0.3365645300000000  0.0664387900000000   0.8594380600000000  0.6634354700000000  0.0664387900000000   0.1634354700000000  0.3594380600000000  0.5664387900000001   0.1634354700000000  0.6405619400000000  0.4335612100000000   0.8365645300000000  0.3594380600000000  0.4335612100000000   0.6405619400000000  0.4335612100000000  0.1634354700000000   0.4335612100000000  0.8365645300000000  0.3594380600000000   0.4335612100000000  0.1634354700000000  0.6405619400000000   0.3594380600000000  0.5664387900000001  0.1634354700000000   0.5664387900000001  0.1634354700000000  0.3594380600000000   0.3594380600000000  0.4335612100000000  0.8365645300000000   0.8336584400000000  0.8336584400000000  0.8336584400000000   0.5664387900000001  0.8365645300000000  0.6405619400000000   0.8594380600000000  0.3365645300000000  0.9335612100000000   0.1405619400000000  0.6634354700000000  0.9335612100000000   0.0664387900000000  0.8594380600000000  0.6634354700000000   0.9335612100000000  0.8594380600000000  0.3365645300000000   0.6634354700000000  0.9335612100000000  0.1405619400000000   0.6634354700000000  0.0664387900000000  0.8594380600000000   0.8365645300000000  0.6405619400000000  0.5664387900000001   0.3336584400000000  0.3336584400000000  0.3336584400000000   0.1663415600000000  0.8336584400000000  0.1663415600000000   0.8336584400000000  0.1663415600000000  0.1663415600000000   0.1663415600000000  0.1663415600000000  0.8336584400000000   0.3336584400000000  0.6663415600000000  0.6663415600000000   0.6663415600000000  0.6663415600000000  0.3336584400000000   0.6663415600000000  0.3336584400000000  0.6663415600000000   0.6405619400000000  0.5664387900000001  0.8365645300000000   0.9222358200000000  0.5658194300000000  0.8208497500000000   0.0658194300000000  0.5777641800000000  0.6791502500000000   0.4222358200000000  0.3208497500000000  0.0658194300000000   0.5777641800000000  0.3208497500000000  0.9341805700000000   0.3208497500000000  0.0658194300000000  0.4222358200000000   0.6791502500000000  0.9341805700000000  0.4222358200000000   0.4341805700000000  0.1791502500000000  0.9222358200000000   0.4341805700000000  0.8208497500000000  0.0777641800000000   0.5658194300000000  0.1791502500000000  0.0777641800000000   0.8208497500000000  0.0777641800000000  0.4341805700000000   0.0777641800000000  0.5658194300000000  0.1791502500000000   0.0777641800000000  0.4341805700000000  0.8208497500000000   0.1791502500000000  0.9222358200000000  0.4341805700000000   0.9222358200000000  0.4341805700000000  0.1791502500000000   0.1791502500000000  0.0777641800000000  0.5658194300000000   0.8208497500000000  0.9222358200000000  0.5658194300000000   0.0658194300000000  0.4222358200000000  0.3208497500000000   0.6791502500000000  0.0658194300000000  0.5777641800000000   0.3208497500000000  0.9341805700000000  0.5777641800000000   0.4222358200000000  0.6791502500000000  0.9341805700000000   0.5777641800000000  0.6791502500000000  0.0658194300000000   0.9341805700000000  0.5777641800000000  0.3208497500000000   0.9341805700000000  0.4222358200000000  0.6791502500000000   0.5658194300000000  0.8208497500000000  0.9222358200000000   0.0716124500000000  0.0716124500000000  0.0716124500000000   0.4283875500000000  0.5716124499999999  0.4283875500000000   0.5716124499999999  0.4283875500000000  0.4283875500000000   0.4283875500000000  0.4283875500000000  0.5716124499999999   0.0716124500000000  0.9283875500000001  0.9283875500000001   0.9283875500000001  0.9283875500000001  0.0716124500000000   0.9283875500000001  0.0716124500000000  0.9283875500000001   0.5716124499999999  0.5716124499999999  0.5716124499999999vasp-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     2     2     2 0.000 0.000 0.000