# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6033b89e-8f7a-408a-82e6-c98a161783e6/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 Tb(HO)3 / P6_3/m (176) / materials id 625416](https://mdr.nims.go.jp/datasets/40a20caa-753a-4817-9e13-ee09f02dec5b)

## 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>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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 Tb H O   1.0     6.2288612199999998    0.0000000200000000    0.0000000000000000    -3.1144306300000002    5.3943520500000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    3.5155702099999999 Tb H O   2   6   6Direct   0.6666666700000000  0.3333333300000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.7500000000000000   0.1312806500000000  0.8535859500000000  0.2500000000000000   0.7223052900000000  0.8687193500000000  0.2500000000000000   0.1464140500000000  0.2776947100000000  0.2500000000000000   0.8687193500000000  0.1464140500000000  0.7500000000000000   0.2776947100000000  0.1312806500000000  0.7500000000000000   0.8535859500000000  0.7223052900000000  0.7500000000000000   0.3102486500000000  0.9171614000000000  0.2500000000000000   0.6069127500000000  0.6897513500000000  0.2500000000000000   0.0828386000000000  0.3930872500000000  0.2500000000000000   0.6897513500000000  0.0828386000000000  0.7500000000000000   0.3930872500000000  0.3102486500000000  0.7500000000000000   0.9171614000000000  0.6069127500000000  0.7500000000000000vasp-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