# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6fd69c2a-eb81-4984-91bf-7efe877dedcf/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 TeO3 / R-3c (167) / materials id 2552](https://mdr.nims.go.jp/datasets/02b2064b-00e8-489e-bbed-d3001991c507)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 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/POSCAR-unitcell O Te   1.0     4.9650928900000002    0.0000000000000000    0.0000000000000000    -2.4825464400000001    4.2998965800000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.1356494399999999 O Te  18   6Direct   0.3078444300000000  0.3333333300000000  0.0833333300000000   0.0254889000000000  0.6921555699999999  0.0833333300000000   0.6666666700000000  0.9745111000000000  0.0833333300000000   0.3588222400000000  0.0000000000000000  0.2500000000000000   0.6411777599999999  0.6411777599999999  0.2500000000000000   0.0000000000000000  0.3588222400000000  0.2500000000000000   0.9745111000000000  0.6666666700000000  0.4166666700000000   0.6921555699999999  0.0254889000000000  0.4166666700000000   0.3333333300000000  0.3078444300000000  0.4166666700000000   0.0254889000000000  0.3333333300000000  0.5833333300000000   0.3078444300000000  0.9745111000000000  0.5833333300000000   0.6666666700000000  0.6921555699999999  0.5833333300000000   0.6411777599999999  0.0000000000000000  0.7500000000000000   0.3588222400000000  0.3588222400000000  0.7500000000000000   0.0000000000000000  0.6411777599999999  0.7500000000000000   0.6921555699999999  0.6666666700000000  0.9166666700000000   0.9745111000000000  0.3078444300000000  0.9166666700000000   0.3333333300000000  0.0254889000000000  0.9166666700000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-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     5     5     2 0.000 0.000 0.000