# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3fe9b1eb-2503-447b-ad4f-a5df3e3a3386/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 Rb(ThSe3)2 / Immm (71) / materials id 9523](https://mdr.nims.go.jp/datasets/5faaac6d-8167-45d5-bb33-49e55e8131ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     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>  12</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>Th</c><c>    232.03900000</c><c>     12.00000000</c><c>  PAW_PBE Th 07Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 321.497800     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 = 321.497800     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 Th   1.0     4.2107886199999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.4915868300000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   22.6211842300000008 Se Rb Th  12   2   4Direct   0.0000000000000000  0.7508652700000000  0.3915799700000000   0.0000000000000000  0.0000000000000000  0.2284184500000000   0.5000000000000000  0.2508652700000000  0.1084200300000000   0.0000000000000000  0.2491347300000000  0.3915799700000000   0.5000000000000000  0.7491347300000000  0.1084200300000000   0.5000000000000000  0.5000000000000000  0.2715815500000000   0.5000000000000000  0.2508652700000000  0.8915799700000000   0.5000000000000000  0.5000000000000000  0.7284184499999999   0.0000000000000000  0.7508652700000000  0.6084200300000000   0.5000000000000000  0.7491347300000000  0.8915799700000000   0.0000000000000000  0.2491347300000000  0.6084200300000000   0.0000000000000000  0.0000000000000000  0.7715815500000001   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.3202526600000000   0.0000000000000000  0.5000000000000000  0.1797473400000000   0.0000000000000000  0.5000000000000000  0.8202526600000000   0.5000000000000000  0.0000000000000000  0.6797473400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 321.497800     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     4     1 0.000 0.000 0.000