# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7a4d4d4-96db-4881-9f4d-5fbf75a01786/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 Rb2MnSe2 / Ibam (72) / materials id 8717](https://mdr.nims.go.jp/datasets/dc97be47-d64b-46b1-89f6-d57397076b72)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <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>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 350.823200     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 = 350.823200     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 Mn Se Rb   1.0     7.3152477600000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   13.4992474199999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.9207818899999998 Mn Se Rb   4   8   8Direct   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.1729720000000000  0.0949571900000000  0.0000000000000000   0.6729720000000000  0.4050428100000000  0.0000000000000000   0.8270280000000000  0.0949571900000000  0.5000000000000000   0.3270280000000000  0.4050428100000000  0.5000000000000000   0.6729720000000000  0.5949571900000000  0.5000000000000000   0.1729720000000000  0.9050428100000000  0.5000000000000000   0.3270280000000000  0.5949571900000000  0.0000000000000000   0.8270280000000000  0.9050428100000000  0.0000000000000000   0.6590919500000000  0.1475760200000000  0.0000000000000000   0.8409080500000000  0.3524239800000000  0.5000000000000000   0.1590919500000000  0.3524239800000000  0.0000000000000000   0.3409080500000000  0.1475760200000000  0.5000000000000000   0.1590919500000000  0.6475760200000000  0.5000000000000000   0.3409080500000000  0.8524239800000000  0.0000000000000000   0.6590919500000000  0.8524239800000000  0.5000000000000000   0.8409080500000000  0.6475760200000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     3     1     3 0.000 0.000 0.000