# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/747e7573-3806-45ce-9646-47db35f19164/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 RbSi / P-43n (218) / materials id 1074](https://mdr.nims.go.jp/datasets/f7e6b6e6-8c13-4c34-8879-3d94c4174586)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 318.948500     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 Si Rb   1.0    12.9637920100000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.9637920100000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   12.9637920100000006 Si Rb  32  32Direct   0.5612150100000000  0.9287179800000001  0.8153481000000000   0.5612150100000000  0.0712820200000000  0.1846519000000000   0.9287179800000001  0.8153481000000000  0.5612150100000000   0.0712820200000000  0.8153481000000000  0.4387849900000000   0.8153481000000000  0.5612150100000000  0.9287179800000001   0.1846519000000000  0.4387849900000000  0.9287179800000001   0.9387849900000000  0.6846519000000000  0.4287179800000000   0.9387849900000000  0.3153481000000000  0.5712820199999999   0.0612150100000000  0.6846519000000000  0.5712820199999999   0.3153481000000000  0.5712820199999999  0.9387849900000000   0.5712820199999999  0.0612150100000000  0.6846519000000000   0.5712820199999999  0.9387849900000000  0.3153481000000000   0.6846519000000000  0.4287179800000000  0.9387849900000000   0.4287179800000000  0.9387849900000000  0.6846519000000000   0.6846519000000000  0.5712820199999999  0.0612150100000000   0.0660700500000000  0.0660700500000000  0.0660700500000000   0.4287179800000000  0.0612150100000000  0.3153481000000000   0.1846519000000000  0.5612150100000000  0.0712820200000000   0.8153481000000000  0.4387849900000000  0.0712820200000000   0.9287179800000001  0.1846519000000000  0.4387849900000000   0.0712820200000000  0.1846519000000000  0.5612150100000000   0.4387849900000000  0.0712820200000000  0.8153481000000000   0.4387849900000000  0.9287179800000001  0.1846519000000000   0.0612150100000000  0.3153481000000000  0.4287179800000000   0.5660700500000000  0.5660700500000000  0.5660700500000000   0.9339299500000000  0.0660700500000000  0.9339299500000000   0.0660700500000000  0.9339299500000000  0.9339299500000000   0.9339299500000000  0.9339299500000000  0.0660700500000000   0.5660700500000000  0.4339299500000000  0.4339299500000000   0.4339299500000000  0.4339299500000000  0.5660700500000000   0.4339299500000000  0.5660700500000000  0.4339299500000000   0.3153481000000000  0.4287179800000000  0.0612150100000000   0.0652967700000000  0.3362488700000000  0.1412839900000000   0.8362488700000000  0.4347032300000000  0.3587160100000000   0.5652967700000000  0.6412839900000000  0.8362488700000000   0.4347032300000000  0.6412839900000000  0.1637511300000000   0.6412839900000000  0.8362488700000000  0.5652967700000000   0.3587160100000000  0.1637511300000000  0.5652967700000000   0.6637511300000001  0.8587160100000000  0.0652967700000000   0.6637511300000001  0.1412839900000000  0.9347032300000000   0.3362488700000000  0.8587160100000000  0.9347032300000000   0.1412839900000000  0.9347032300000000  0.6637511300000001   0.9347032300000000  0.3362488700000000  0.8587160100000000   0.9347032300000000  0.6637511300000001  0.1412839900000000   0.8587160100000000  0.0652967700000000  0.6637511300000001   0.0652967700000000  0.6637511300000001  0.8587160100000000   0.8587160100000000  0.9347032300000000  0.3362488700000000   0.1412839900000000  0.0652967700000000  0.3362488700000000   0.8362488700000000  0.5652967700000000  0.6412839900000000   0.3587160100000000  0.8362488700000000  0.4347032300000000   0.6412839900000000  0.1637511300000000  0.4347032300000000   0.5652967700000000  0.3587160100000000  0.1637511300000000   0.4347032300000000  0.3587160100000000  0.8362488700000000   0.1637511300000000  0.4347032300000000  0.6412839900000000   0.1637511300000000  0.5652967700000000  0.3587160100000000   0.3362488700000000  0.1412839900000000  0.0652967700000000   0.8329241300000000  0.8329241300000000  0.8329241300000000   0.6670758700000000  0.3329241300000000  0.6670758700000000   0.3329241300000000  0.6670758700000000  0.6670758700000000   0.6670758700000000  0.6670758700000000  0.3329241300000000   0.8329241300000000  0.1670758700000000  0.1670758700000000   0.1670758700000000  0.1670758700000000  0.8329241300000000   0.1670758700000000  0.8329241300000000  0.1670758700000000   0.3329241300000000  0.3329241300000000  0.3329241300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 318.948500     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