# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1f5bd586-b283-4053-9392-7e11381148fb/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 Cs3Ge4Au / Pmmn (59) / materials id 510341](https://mdr.nims.go.jp/datasets/b676d372-1ddf-48ae-a039-113e766de8be)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 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>  12</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  48</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  36</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </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 Au Ge Cs   1.0     7.0891736999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9183407700000004    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.1098466599999997 Au Ge Cs   2   8   6Direct   0.0000000000000000  0.5000000000000000  0.3018998000000000   0.5000000000000000  0.0000000000000000  0.6981002000000001   0.3077738700000000  0.0000000000000000  0.0645712800000000   0.6922261300000000  0.0000000000000000  0.0645712800000000   0.8077738700000000  0.5000000000000000  0.9354287200000000   0.1922261300000000  0.5000000000000000  0.9354287200000000   0.0000000000000000  0.3938971500000000  0.6656706600000000   0.0000000000000000  0.6061028500000001  0.6656706600000000   0.5000000000000000  0.1061028500000000  0.3343293400000000   0.5000000000000000  0.8938971500000000  0.3343293400000000   0.0000000000000000  0.7661022900000000  0.1563925600000000   0.0000000000000000  0.2338977100000000  0.1563925600000000   0.5000000000000000  0.7338977099999999  0.8436074400000000   0.5000000000000000  0.2661022900000000  0.8436074400000000   0.0000000000000000  0.0000000000000000  0.5663701999999999   0.5000000000000000  0.5000000000000000  0.4336298000000000vasp-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