# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc5f3dac-f85c-48d9-9338-5bddb5e91960/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 Rb2Sn2Se5 / C2/c (15) / materials id 9322](https://mdr.nims.go.jp/datasets/b986dfbd-3262-4e5c-9344-7520fe060822)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  80</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 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>  32</c><c>Sn</c><c>    118.71000000</c><c>     14.00000000</c><c>  PAW_PBE Sn_d 06Sep2000                </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 313.407900     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 Sn   1.0    11.5198856999999997    0.0000000000000000    0.0080907500000000     0.0000000000000000    8.5403903799999998    0.0000000000000000    -3.7289080399999999    0.0000000000000000   11.4317435900000000 Se Rb Sn  20   8   8Direct   0.0000000000000000  0.1894926100000000  0.7500000000000000   0.0000000000000000  0.8105073899999999  0.2500000000000000   0.9883596100000001  0.3666310200000000  0.3812954700000000   0.0116403900000000  0.3666310200000000  0.1187045300000000   0.0116403900000000  0.6333689800000000  0.6187045300000000   0.9883596100000001  0.6333689800000000  0.8812954700000000   0.6865841300000000  0.4432319900000000  0.5340151600000000   0.3134158700000000  0.4432319900000000  0.9659848400000000   0.6865841300000000  0.5567680100000000  0.0340151600000000   0.3134158700000000  0.5567680100000000  0.4659848400000000   0.5000000000000000  0.6894926100000001  0.7500000000000000   0.5000000000000000  0.3105073900000000  0.2500000000000000   0.4883596100000000  0.8666310200000000  0.3812954700000000   0.5116403899999999  0.8666310200000000  0.1187045300000000   0.5116403899999999  0.1333689800000000  0.6187045300000000   0.4883596100000000  0.1333689800000000  0.8812954700000000   0.1865841300000000  0.9432319900000000  0.5340151600000000   0.8134158700000000  0.9432319900000000  0.9659848400000000   0.1865841300000000  0.0567680100000000  0.0340151600000000   0.8134158700000000  0.0567680100000000  0.4659848400000000   0.7362882900000001  0.6737905100000000  0.3229299700000000   0.2637117100000000  0.6737905100000000  0.1770700300000000   0.2637117100000000  0.3262094900000000  0.6770700300000000   0.7362882900000001  0.3262094900000000  0.8229299700000000   0.2362882900000000  0.1737905100000000  0.3229299700000000   0.7637117099999999  0.1737905100000000  0.1770700300000000   0.7637117099999999  0.8262094900000000  0.6770700300000000   0.2362882900000000  0.8262094900000000  0.8229299700000000   0.9031315500000000  0.3499502800000000  0.5571476100000000   0.0968684500000000  0.3499502800000000  0.9428523900000000   0.0968684500000000  0.6500497199999999  0.4428523900000000   0.9031315500000000  0.6500497199999999  0.0571476100000000   0.4031315500000000  0.8499502800000001  0.5571476100000000   0.5968684500000000  0.8499502800000001  0.9428523900000000   0.5968684500000000  0.1500497200000000  0.4428523900000000   0.4031315500000000  0.1500497200000000  0.0571476100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 313.407900     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