# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7e1d5572-aa75-4aa0-8d0e-786848a1fca0/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 TbBa2SbO6 / Fm-3m (225) / materials id 6265](https://mdr.nims.go.jp/datasets/fec583a9-3ac9-47c3-b1fd-8f02396f2605)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Sb</c><c>    121.75000000</c><c>      5.00000000</c><c>  PAW_PBE Sb 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   4</c><c>Tb</c><c>    158.92500000</c><c>      9.00000000</c><c>  PAW_PBE Tb_3 06Sep2000                </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/POSCAR-unitcell O Sb Ba Tb   1.0     8.4401735900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4401735900000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4401735900000006 O Sb Ba Tb  24   4   8   4Direct   0.5000000000000000  0.2368162600000000  0.0000000000000000   0.2631837400000000  0.0000000000000000  0.0000000000000000   0.7368162600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2368162600000000   0.5000000000000000  0.7631837400000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7631837400000000   0.5000000000000000  0.7368162600000000  0.5000000000000000   0.2631837400000000  0.5000000000000000  0.5000000000000000   0.7368162600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7368162600000000   0.5000000000000000  0.2631837400000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2631837400000000   0.0000000000000000  0.2368162600000000  0.5000000000000000   0.7631837400000000  0.0000000000000000  0.5000000000000000   0.2368162600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7368162600000000   0.0000000000000000  0.7631837400000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2631837400000000   0.0000000000000000  0.7368162600000000  0.0000000000000000   0.7631837400000000  0.5000000000000000  0.0000000000000000   0.2368162600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2368162600000000   0.0000000000000000  0.2631837400000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7631837400000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000