# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/82f31c43-e97e-4801-bd78-b0350787f9db/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 Rb2Pt3S4 / Fmmm (69) / materials id 4030](https://mdr.nims.go.jp/datasets/ec266261-7a38-432c-978e-280137af4b3c)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</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>Pt</c><c>    195.08000000</c><c>     10.00000000</c><c>  PAW_PBE Pt 04Feb2005                  </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/POSCAR-unitcell S Rb Pt   1.0     6.3825565400000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8431727999999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.8111661199999993 S Rb Pt  16   8  12Direct   0.5000000000000000  0.6680886500000001  0.8852981800000000   0.0000000000000000  0.3319113500000000  0.6147018200000001   0.0000000000000000  0.6680886500000001  0.6147018200000001   0.5000000000000000  0.3319113500000000  0.8852981800000000   0.5000000000000000  0.1680886500000000  0.3852981800000000   0.0000000000000000  0.8319113499999999  0.1147018200000000   0.0000000000000000  0.1680886500000000  0.1147018200000000   0.5000000000000000  0.8319113499999999  0.3852981800000000   0.0000000000000000  0.6680886500000001  0.3852981800000000   0.5000000000000000  0.3319113500000000  0.1147018200000000   0.5000000000000000  0.6680886500000001  0.1147018200000000   0.0000000000000000  0.3319113500000000  0.3852981800000000   0.0000000000000000  0.1680886500000000  0.8852981800000000   0.5000000000000000  0.8319113499999999  0.6147018200000001   0.5000000000000000  0.1680886500000000  0.6147018200000001   0.0000000000000000  0.8319113499999999  0.8852981800000000   0.5000000000000000  0.0000000000000000  0.8484308000000000   0.0000000000000000  0.0000000000000000  0.6515692000000000   0.5000000000000000  0.5000000000000000  0.3484308000000000   0.0000000000000000  0.5000000000000000  0.1515692000000000   0.0000000000000000  0.0000000000000000  0.3484308000000000   0.5000000000000000  0.0000000000000000  0.1515692000000000   0.0000000000000000  0.5000000000000000  0.8484308000000000   0.5000000000000000  0.5000000000000000  0.6515692000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000vasp-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     3     2     2 0.000 0.000 0.000