# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/864b768a-a87d-4480-bfe6-36620d04fd86/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 K3Ge4Au / Pmmn (59) / materials id 17112](https://mdr.nims.go.jp/datasets/a8e5f750-365b-4e46-850d-c97ee79c6566)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>K </c><c>     39.09800000</c><c>      7.00000000</c><c>  PAW_PBE K_pv 17Jan2003                </c></rc>    <rc><c>  64</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  16</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell K Ge Au   1.0     6.4819919800000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.0160305699999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.0858541900000001 K Ge Au   6   8   2Direct   0.5000000000000000  0.5000000000000000  0.4313243800000000   0.0000000000000000  0.0000000000000000  0.5686756200000000   0.0000000000000000  0.2384834200000000  0.1721552200000000   0.0000000000000000  0.7615165800000000  0.1721552200000000   0.5000000000000000  0.2615165800000000  0.8278447799999999   0.5000000000000000  0.7384834200000000  0.8278447799999999   0.2137299400000000  0.5000000000000000  0.9465042700000000   0.0000000000000000  0.6139838900000000  0.6775227900000000   0.5000000000000000  0.1139838900000000  0.3224772100000000   0.5000000000000000  0.8860161100000000  0.3224772100000000   0.7137299400000000  0.0000000000000000  0.0534957300000000   0.2862700600000000  0.0000000000000000  0.0534957300000000   0.0000000000000000  0.3860161100000000  0.6775227900000000   0.7862700600000000  0.5000000000000000  0.9465042700000000   0.5000000000000000  0.0000000000000000  0.6877572800000000   0.0000000000000000  0.5000000000000000  0.3122427200000000vasp-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     2     3 0.000 0.000 0.000