# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fe20969d-a764-4187-bcd3-f193d86adb71/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 RbCdAuS2 / Pcca (54) / materials id 558536](https://mdr.nims.go.jp/datasets/4f687719-ab74-464a-ad8d-67d12cf0253f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Cd</c><c>    112.41100000</c><c>     12.00000000</c><c>  PAW_PBE Cd 06Sep2000                  </c></rc>    <rc><c>  24</c><c>Au</c><c>    196.96600000</c><c>     11.00000000</c><c>  PAW_PBE Au 04Oct2007                  </c></rc>    <rc><c>  48</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 = 356.636800     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 Rb Cd Au S   1.0    13.7581831500000007    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5877272900000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.9523907200000004 Rb Cd Au S   4   4   4   8Direct   0.5000000000000000  0.7118899900000000  0.2500000000000000   0.0000000000000000  0.7118899900000000  0.7500000000000000   0.0000000000000000  0.2881100100000000  0.2500000000000000   0.5000000000000000  0.2881100100000000  0.7500000000000000   0.2500000000000000  0.0000000000000000  0.1028267400000000   0.2500000000000000  0.0000000000000000  0.6028267400000000   0.7500000000000000  0.0000000000000000  0.3971732600000000   0.7500000000000000  0.0000000000000000  0.8971732600000000   0.2500000000000000  0.5000000000000000  0.8579428800000000   0.7500000000000000  0.5000000000000000  0.1420571200000000   0.2500000000000000  0.5000000000000000  0.3579428800000000   0.7500000000000000  0.5000000000000000  0.6420571200000000   0.3641655200000000  0.8001026200000000  0.8543763799999999   0.8641655200000000  0.8001026200000000  0.1456236200000000   0.1358344800000000  0.1998973800000000  0.8543763799999999   0.1358344800000000  0.8001026200000000  0.3543763800000000   0.8641655200000000  0.1998973800000000  0.6456236200000001   0.6358344800000000  0.1998973800000000  0.1456236200000000   0.6358344800000000  0.8001026200000000  0.6456236200000001   0.3641655200000000  0.1998973800000000  0.3543763800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 356.636800     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     1     3     3 0.000 0.000 0.000