# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/920afcbb-8510-4cb2-96e1-f3dbc3a29811/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 TmClO / R-3m (166) / materials id 772295](https://mdr.nims.go.jp/datasets/ba400e5f-4a35-401c-9848-ac90a3e32520)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  24</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Tm Cl O   1.0     3.6960074800000000    0.0000000000000000    0.0000000000000000    -1.8480037400000000    3.2008363700000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   28.7275707300000001 Tm Cl O   6   6   6Direct   0.6666666700000000  0.3333333300000000  0.6181960000000000   0.3333333300000000  0.6666666700000000  0.3818040000000000   0.3333333300000000  0.6666666700000000  0.9515293300000000   0.0000000000000000  0.0000000000000000  0.7151373300000000   0.0000000000000000  0.0000000000000000  0.2848626700000000   0.6666666700000000  0.3333333300000000  0.0484706700000000   0.6666666700000000  0.3333333300000000  0.4411339700000000   0.3333333300000000  0.6666666700000000  0.5588660300000000   0.3333333300000000  0.6666666700000000  0.7744673000000000   0.0000000000000000  0.0000000000000000  0.8921993700000000   0.0000000000000000  0.0000000000000000  0.1078006300000000   0.6666666700000000  0.3333333300000000  0.2255327000000000   0.0000000000000000  0.0000000000000000  0.3622018700000000   0.0000000000000000  0.0000000000000000  0.6377981300000000   0.6666666700000000  0.3333333300000000  0.6955352000000000   0.6666666700000000  0.3333333300000000  0.9711314599999999   0.3333333300000000  0.6666666700000000  0.0288685400000000   0.3333333300000000  0.6666666700000000  0.3044648000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     6     6     1 0.000 0.000 0.000