# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e599a684-ef25-44e6-a74a-5a4227900123/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 RbPt2Se3 / R-3m (166) / materials id 14797](https://mdr.nims.go.jp/datasets/b0668a56-56f5-41cf-891b-b87f7204e1b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <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>  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 = 299.367900     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 Se Rb Pt   1.0     7.4304059999999996    0.0000000000000000    0.0000000000000000    -3.7152029999999998    6.4349203499999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   20.1046597100000000 Se Rb Pt  18   6  12Direct   0.4956673700000000  0.5043326299999999  0.2727637000000000   0.0086652700000000  0.5043326299999999  0.2727637000000000   0.4956673700000000  0.9913347300000001  0.2727637000000000   0.6580014000000001  0.8290007000000000  0.0605696300000000   0.1709993000000000  0.8290007000000000  0.0605696300000000   0.1709993000000000  0.3419986000000000  0.0605696300000000   0.1623340300000000  0.8376659700000000  0.6060970299999999   0.6753319300000000  0.8376659700000000  0.6060970299999999   0.1623340300000000  0.3246680700000000  0.6060970299999999   0.3246680700000000  0.1623340300000000  0.3939029700000000   0.8376659700000000  0.1623340300000000  0.3939029700000000   0.8376659700000000  0.6753319300000000  0.3939029700000000   0.8290007000000000  0.1709993000000000  0.9394303700000000   0.3419986000000000  0.1709993000000000  0.9394303700000000   0.8290007000000000  0.6580014000000001  0.9394303700000000   0.9913347300000001  0.4956673700000000  0.7272362999999999   0.5043326299999999  0.4956673700000000  0.7272362999999999   0.5043326299999999  0.0086652700000000  0.7272362999999999   0.6666666700000000  0.3333333300000000  0.1340279000000000   0.0000000000000000  0.0000000000000000  0.1993054400000000   0.3333333300000000  0.6666666700000000  0.4673612300000000   0.6666666700000000  0.3333333300000000  0.5326387699999999   0.0000000000000000  0.0000000000000000  0.8006945599999999   0.3333333300000000  0.6666666700000000  0.8659721000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.1666666700000000  0.8333333300000000  0.3333333300000000   0.1666666700000000  0.3333333300000000  0.3333333300000000   0.6666666700000000  0.8333333300000000  0.3333333300000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.8333333300000000  0.1666666700000000  0.6666666700000000   0.8333333300000000  0.6666666700000000  0.6666666700000000   0.3333333300000000  0.1666666700000000  0.6666666700000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 299.367900     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     3     1 0.000 0.000 0.000