# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4b87b217-f6fc-4979-b345-9b4d593c69f6/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 TiTe3O8 / Ia-3 (206) / materials id 5214](https://mdr.nims.go.jp/datasets/5ad1662c-7155-48a4-abb9-3c8f04fc2d0b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ti</c><c>     47.88000000</c><c>     10.00000000</c><c>  PAW_PBE Ti_pv 07Sep2000               </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 Ti Te   1.0    10.8898056299999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.8898056299999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.8898056299999997 O Ti Te  64   8  24Direct   0.9238144100000000  0.0761855900000000  0.5761855900000000   0.0761855900000000  0.4238144100000000  0.5761855900000000   0.5761855900000000  0.0761855900000000  0.4238144100000000   0.4238144100000000  0.4238144100000000  0.4238144100000000   0.5761855900000000  0.4238144100000000  0.9238144100000000   0.4238144100000000  0.0761855900000000  0.9238144100000000   0.9238144100000000  0.4238144100000000  0.0761855900000000   0.5761855900000000  0.5761855900000000  0.5761855900000000   0.1857668500000000  0.8562989000000000  0.6202162600000001   0.3142331500000000  0.8562989000000000  0.3797837400000000   0.8142331500000000  0.6437011000000000  0.6202162600000001   0.3797837400000000  0.6857668500000000  0.6437011000000000   0.6437011000000000  0.3797837400000000  0.6857668500000000   0.8562989000000000  0.6202162600000001  0.1857668500000000   0.3797837400000000  0.3142331500000000  0.8562989000000000   0.6437011000000000  0.6202162600000001  0.8142331500000000   0.3142331500000000  0.3562989000000000  0.6202162600000001   0.3797837400000000  0.1857668500000000  0.3562989000000000   0.1437011000000000  0.6202162600000001  0.6857668500000000   0.3797837400000000  0.8142331500000000  0.1437011000000000   0.3562989000000000  0.3797837400000000  0.1857668500000000   0.6202162600000001  0.6857668500000000  0.1437011000000000   0.1437011000000000  0.3797837400000000  0.8142331500000000   0.3562989000000000  0.6202162600000001  0.3142331500000000   0.6202162600000001  0.3142331500000000  0.3562989000000000   0.1857668500000000  0.3562989000000000  0.3797837400000000   0.6857668500000000  0.1437011000000000  0.6202162600000001   0.8142331500000000  0.1437011000000000  0.3797837400000000   0.6857668500000000  0.6437011000000000  0.3797837400000000   0.6202162600000001  0.8142331500000000  0.6437011000000000   0.8562989000000000  0.3797837400000000  0.3142331500000000   0.6202162600000001  0.1857668500000000  0.8562989000000000   0.4238144100000000  0.5761855900000000  0.0761855900000000   0.5761855900000000  0.9238144100000000  0.0761855900000000   0.0761855900000000  0.5761855900000000  0.9238144100000000   0.9238144100000000  0.9238144100000000  0.9238144100000000   0.0761855900000000  0.9238144100000000  0.4238144100000000   0.9238144100000000  0.5761855900000000  0.4238144100000000   0.4238144100000000  0.9238144100000000  0.5761855900000000   0.0761855900000000  0.0761855900000000  0.0761855900000000   0.6857668500000000  0.3562989000000000  0.1202162600000000   0.8142331500000000  0.3562989000000000  0.8797837400000000   0.3142331500000000  0.1437011000000000  0.1202162600000000   0.8797837400000000  0.1857668500000000  0.1437011000000000   0.1437011000000000  0.8797837400000000  0.1857668500000000   0.3562989000000000  0.1202162600000000  0.6857668500000000   0.8797837400000000  0.8142331500000000  0.3562989000000000   0.1437011000000000  0.1202162600000000  0.3142331500000000   0.8142331500000000  0.8562989000000000  0.1202162600000000   0.8797837400000000  0.6857668500000000  0.8562989000000000   0.6437011000000000  0.1202162600000000  0.1857668500000000   0.8797837400000000  0.3142331500000000  0.6437011000000000   0.8562989000000000  0.8797837400000000  0.6857668500000000   0.1202162600000000  0.1857668500000000  0.6437011000000000   0.6437011000000000  0.8797837400000000  0.3142331500000000   0.8562989000000000  0.1202162600000000  0.8142331500000000   0.1202162600000000  0.8142331500000000  0.8562989000000000   0.6857668500000000  0.8562989000000000  0.8797837400000000   0.1857668500000000  0.6437011000000000  0.1202162600000000   0.3142331500000000  0.6437011000000000  0.8797837400000000   0.1857668500000000  0.1437011000000000  0.8797837400000000   0.1202162600000000  0.3142331500000000  0.1437011000000000   0.3562989000000000  0.8797837400000000  0.8142331500000000   0.1202162600000000  0.6857668500000000  0.3562989000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.0330970000000000  0.5000000000000000   0.4669030000000000  0.5000000000000000  0.2500000000000000   0.9669030000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.5330969999999999   0.7500000000000000  0.5330969999999999  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.9669030000000000   0.2500000000000000  0.9669030000000000  0.5000000000000000   0.5330969999999999  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.7500000000000000  0.0330970000000000   0.2500000000000000  0.4669030000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.4669030000000000   0.0330970000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.5330969999999999  0.0000000000000000   0.9669030000000000  0.0000000000000000  0.7500000000000000   0.4669030000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.2500000000000000  0.0330970000000000   0.2500000000000000  0.0330970000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.4669030000000000   0.7500000000000000  0.4669030000000000  0.0000000000000000   0.0330970000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5330969999999999   0.7500000000000000  0.9669030000000000  0.0000000000000000   0.0000000000000000  0.7500000000000000  0.9669030000000000   0.5330969999999999  0.0000000000000000  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     2     2     2 0.000 0.000 0.000