# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fbf4a718-f377-4138-8ba3-db53e753b93b/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 MoSe2 / R3m (160) / materials id 7581](https://mdr.nims.go.jp/datasets/89b56ad8-13f4-4977-849c-29142abe4404)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     7     7     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 291.959200     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 = 291.959200     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 Mo   1.0     3.2707352200000002    0.0000000000000000    0.0000000000000000    -1.6353676100000001    2.8325397899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.5928993799999986 Se Mo   6   3Direct   0.3333333300000000  0.6666666700000000  0.0850349000000000   0.0000000000000000  0.0000000000000000  0.2484984400000000   0.0000000000000000  0.0000000000000000  0.4183682400000000   0.6666666700000000  0.3333333300000000  0.5818317800000000   0.6666666700000000  0.3333333300000000  0.7517015700000000   0.3333333300000000  0.6666666700000000  0.9151651100000000   0.6666666700000000  0.3333333300000000  0.0001333200000000   0.3333333300000000  0.6666666700000000  0.3334666600000000   0.0000000000000000  0.0000000000000000  0.6667999900000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 291.959200     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     7     7     1 0.000 0.000 0.000