# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ebe82e4d-7133-4bc3-ad82-eeac56425067/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 Tm(HO)3 / P6_3/m (176) / materials id 625472](https://mdr.nims.go.jp/datasets/1a26e386-7c50-42b4-8a88-dc3808e6d34e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     3 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     6 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</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 H O   1.0     6.1527960400000001   -0.0000000100000000    0.0000000000000000    -3.0763980100000001    5.3284776699999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.4168586500000000 Tm H O   2   6   6Direct   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.2788359900000000  0.1496366600000000  0.7500000000000000   0.8503633400000000  0.1291993300000000  0.7500000000000000   0.8708006699999999  0.7211640100000001  0.7500000000000000   0.7211640100000001  0.8503633400000000  0.2500000000000000   0.1496366600000000  0.8708006699999999  0.2500000000000000   0.1291993300000000  0.2788359900000000  0.2500000000000000   0.3952210800000000  0.0846813300000000  0.7500000000000000   0.9153186700000000  0.3105397500000000  0.7500000000000000   0.6894602500000000  0.6047789200000000  0.7500000000000000   0.6047789200000000  0.9153186700000000  0.2500000000000000   0.0846813300000000  0.6894602500000000  0.2500000000000000   0.3105397500000000  0.3952210800000000  0.2500000000000000vasp-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     4     4     6 0.000 0.000 0.000