# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a3d6f92b-006d-4c37-9b61-93c0fe4ee688/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 K2Ag2GeS4 / Fddd (70) / materials id 558500](https://mdr.nims.go.jp/datasets/afd13476-75b8-4745-8a22-f46d9dfd067d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 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>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  16</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  64</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 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 Ag Ge S   1.0     6.2805468900000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.1868506700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.7667044199999999 K Ag Ge S  16  16   8  32Direct   0.0000000000000000  0.5000000000000000  0.8124853900000000   0.5000000000000000  0.5000000000000000  0.6875146100000000   0.2500000000000000  0.2500000000000000  0.5624853900000000   0.7500000000000000  0.2500000000000000  0.4375146100000000   0.0000000000000000  0.0000000000000000  0.3124853900000000   0.5000000000000000  0.0000000000000000  0.1875146100000000   0.2500000000000000  0.7500000000000000  0.0624853900000000   0.7500000000000000  0.7500000000000000  0.9375146100000000   0.5000000000000000  0.5000000000000000  0.3124853900000000   0.0000000000000000  0.5000000000000000  0.1875146100000000   0.7500000000000000  0.2500000000000000  0.0624853900000000   0.2500000000000000  0.2500000000000000  0.9375146100000000   0.5000000000000000  0.0000000000000000  0.8124853900000000   0.0000000000000000  0.0000000000000000  0.6875146100000000   0.7500000000000000  0.7500000000000000  0.5624853900000000   0.2500000000000000  0.7500000000000000  0.4375146100000000   0.7500000000000000  0.2500000000000000  0.6751358500000000   0.0000000000000000  0.5000000000000000  0.4251358500000000   0.0000000000000000  0.5000000000000000  0.5748641500000000   0.7500000000000000  0.2500000000000000  0.8248641500000000   0.7500000000000000  0.7500000000000000  0.1751358500000000   0.0000000000000000  0.0000000000000000  0.9251358500000000   0.0000000000000000  0.0000000000000000  0.0748641500000000   0.7500000000000000  0.7500000000000000  0.3248641500000000   0.2500000000000000  0.2500000000000000  0.1751358500000000   0.5000000000000000  0.5000000000000000  0.9251358500000000   0.5000000000000000  0.5000000000000000  0.0748641500000000   0.2500000000000000  0.2500000000000000  0.3248641500000000   0.2500000000000000  0.7500000000000000  0.6751358500000000   0.5000000000000000  0.0000000000000000  0.4251358500000000   0.5000000000000000  0.0000000000000000  0.5748641500000000   0.2500000000000000  0.7500000000000000  0.8248641500000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.0553782800000000  0.1460236300000000  0.8118992400000000   0.0553782800000000  0.3539763700000000  0.6881007600000000   0.3053782800000000  0.3960236300000000  0.4381007600000000   0.4446217200000000  0.1460236300000000  0.6881007600000000   0.6946217200000000  0.3960236300000000  0.5618992400000000   0.4446217200000000  0.3539763700000000  0.8118992400000000   0.3053782800000000  0.6039763700000000  0.5618992400000000   0.6946217200000000  0.6039763700000000  0.4381007600000000   0.0553782800000000  0.6460236300000000  0.3118992400000000   0.0553782800000000  0.8539763700000000  0.1881007600000000   0.3053782800000000  0.8960236300000000  0.9381007600000000   0.4446217200000000  0.6460236300000000  0.1881007600000000   0.6946217200000000  0.8960236300000000  0.0618992400000000   0.4446217200000000  0.8539763700000000  0.3118992400000000   0.3053782800000000  0.1039763700000000  0.0618992400000000   0.6946217200000000  0.1039763700000000  0.9381007600000000   0.5553782800000000  0.1460236300000000  0.3118992400000000   0.5553782800000000  0.3539763700000000  0.1881007600000000   0.8053782800000000  0.3960236300000000  0.9381007600000000   0.9446217200000000  0.1460236300000000  0.1881007600000000   0.1946217200000000  0.3960236300000000  0.0618992400000000   0.9446217200000000  0.3539763700000000  0.3118992400000000   0.8053782800000000  0.6039763700000000  0.0618992400000000   0.1946217200000000  0.6039763700000000  0.9381007600000000   0.5553782800000000  0.6460236300000000  0.8118992400000000   0.5553782800000000  0.8539763700000000  0.6881007600000000   0.8053782800000000  0.8960236300000000  0.4381007600000000   0.9446217200000000  0.6460236300000000  0.6881007600000000   0.1946217200000000  0.8960236300000000  0.5618992400000000   0.9446217200000000  0.8539763700000000  0.8118992400000000   0.8053782800000000  0.1039763700000000  0.5618992400000000   0.1946217200000000  0.1039763700000000  0.4381007600000000vasp-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     3     1     1 0.000 0.000 0.000