# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e1cd62d-b85a-4d82-a480-839a68a39587/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 Rb2PtI6 / Fm-3m (225) / materials id 28110](https://mdr.nims.go.jp/datasets/e4c69bfc-a398-4768-a79f-1a84bf524e67)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </c></rc>    <rc><c>   4</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 Rb I Pt   1.0    11.1551516399999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.1551516399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.1551516399999997 Rb I Pt   8  24   4Direct   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.2606625100000000  0.0000000000000000   0.5000000000000000  0.7393374900000000  0.0000000000000000   0.7606625100000000  0.0000000000000000  0.0000000000000000   0.2393374900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2606625100000000   0.5000000000000000  0.0000000000000000  0.7393374900000000   0.5000000000000000  0.7606625100000000  0.5000000000000000   0.5000000000000000  0.2393374900000000  0.5000000000000000   0.7606625100000000  0.5000000000000000  0.5000000000000000   0.2393374900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7606625100000000   0.5000000000000000  0.5000000000000000  0.2393374900000000   0.0000000000000000  0.2606625100000000  0.5000000000000000   0.0000000000000000  0.7393374900000000  0.5000000000000000   0.2606625100000000  0.0000000000000000  0.5000000000000000   0.7393374900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7606625100000000   0.0000000000000000  0.0000000000000000  0.2393374900000000   0.0000000000000000  0.7606625100000000  0.0000000000000000   0.0000000000000000  0.2393374900000000  0.0000000000000000   0.2606625100000000  0.5000000000000000  0.0000000000000000   0.7393374900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2606625100000000   0.0000000000000000  0.5000000000000000  0.7393374900000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000