# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3348b3db-2878-4b04-b683-bc545c821f08/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 Rb4Au6S5 / P-62c (190) / materials id 29090](https://mdr.nims.go.jp/datasets/703b5680-678f-49fd-ae4d-80d498aa04aa)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  40</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  32</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  48</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 = 336.295700     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 = 336.295700     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 S Rb Au   1.0     9.9174115500000006    0.0000000000000000    0.0000000000000000    -4.9587057799999998    8.5887303399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.8603174800000009 S Rb Au  10   8  12Direct   0.0332994900000000  0.2637893900000000  0.7500000000000000   0.3333333300000000  0.6666666700000000  0.4598358800000000   0.3333333300000000  0.6666666700000000  0.0401641200000000   0.6666666700000000  0.3333333300000000  0.9598358800000000   0.6666666700000000  0.3333333300000000  0.5401641200000000   0.2637893900000000  0.0332994900000000  0.2500000000000000   0.9667005100000000  0.2304898800000000  0.2500000000000000   0.7695101200000000  0.7362106100000000  0.2500000000000000   0.2304898800000000  0.9667005100000000  0.7500000000000000   0.7362106100000000  0.7695101200000000  0.7500000000000000   0.9294478700000000  0.5804257400000000  0.7500000000000000   0.6509778900000001  0.0705521300000000  0.7500000000000000   0.4195742600000000  0.3490221100000000  0.7500000000000000   0.3490221100000000  0.4195742600000000  0.2500000000000000   0.0705521300000000  0.6509778900000001  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5804257400000000  0.9294478700000000  0.2500000000000000   0.4533562600000000  0.1661454000000000  0.4102672700000000   0.8338546000000000  0.2872108700000000  0.4102672700000000   0.7127891300000000  0.5466437399999999  0.4102672700000000   0.5466437399999999  0.7127891300000000  0.5897327299999999   0.8338546000000000  0.2872108700000000  0.0897327300000000   0.4533562600000000  0.1661454000000000  0.0897327300000000   0.2872108700000000  0.8338546000000000  0.9102672700000000   0.1661454000000000  0.4533562600000000  0.9102672700000000   0.1661454000000000  0.4533562600000000  0.5897327299999999   0.2872108700000000  0.8338546000000000  0.5897327299999999   0.5466437399999999  0.7127891300000000  0.9102672700000000   0.7127891300000000  0.5466437399999999  0.0897327300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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