# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8bdf47b0-6eb1-4e0c-8066-5fbf667698ba/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 / Pnna (52) / materials id 754658](https://mdr.nims.go.jp/datasets/c6bdb5ea-8336-4d9f-9f88-b015bcb6d015)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  96</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 Te O   1.0     5.1704799499999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8535378800000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3848881199999994 Te O   4  12Direct   0.7500000000000000  0.0000000000000000  0.0921758000000000   0.7500000000000000  0.5000000000000000  0.4078242000000000   0.2500000000000000  0.0000000000000000  0.9078242000000000   0.2500000000000000  0.5000000000000000  0.5921757999999999   0.6103544400000001  0.7500000000000000  0.2500000000000000   0.5652439000000000  0.7144185400000000  0.5742549600000000   0.5652439000000000  0.7855814600000000  0.9257450400000000   0.4347561000000000  0.2855814600000000  0.4257450400000000   0.4347561000000000  0.2144185400000000  0.0742549600000000   0.3896455600000000  0.2500000000000000  0.7500000000000000   0.1103544400000000  0.7500000000000000  0.7500000000000000   0.0652439000000000  0.7855814600000000  0.0742549600000000   0.0652439000000000  0.7144185400000000  0.4257450400000000   0.9347561000000000  0.2144185400000000  0.9257450400000000   0.9347561000000000  0.2855814600000000  0.5742549600000000   0.8896455599999999  0.2500000000000000  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     2 0.000 0.000 0.000