# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/646e4bca-4755-4dff-8c22-69814dfb12e0/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 Rb2PtSe2 / Immm (71) / materials id 8622](https://mdr.nims.go.jp/datasets/429e7034-ab9f-40b4-8242-ccfcd7ee68cd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Se Rb Pt   1.0     3.7922459000000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.4991088000000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.1515092100000004 Se Rb Pt   4   4   2Direct   0.5000000000000000  0.7868131600000000  0.0000000000000000   0.5000000000000000  0.2131868400000000  0.0000000000000000   0.0000000000000000  0.2868131600000000  0.5000000000000000   0.0000000000000000  0.7131868400000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.8027275899999999   0.0000000000000000  0.5000000000000000  0.1972724100000000   0.5000000000000000  0.0000000000000000  0.3027275900000000   0.5000000000000000  0.0000000000000000  0.6972724100000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-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     5     3     2 0.000 0.000 0.000