# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/879840e2-7aa3-4bd6-a3dc-5cf7b1ea8d2e/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 ZrTe3O8 / Ia-3 (206) / materials id 4759](https://mdr.nims.go.jp/datasets/117c77d6-23c3-4d81-9b7a-a2bb8b348693)

## 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>Zr</c><c>     91.22400000</c><c>     12.00000000</c><c>  PAW_PBE Zr_sv 04Jan2005               </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 Zr Te   1.0    11.2229351099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   11.2229351099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   11.2229351099999999 O Zr Te  64   8  24Direct   0.3167511000000000  0.6439859200000000  0.8861359200000000   0.1832489000000000  0.6439859200000000  0.1138640800000000   0.3167511000000000  0.3560140800000000  0.6138640799999999   0.3560140800000000  0.3861359200000000  0.1832489000000000   0.3861359200000000  0.1832489000000000  0.3560140800000000   0.8861359200000000  0.3167511000000000  0.6439859200000000   0.6439859200000000  0.1138640800000000  0.1832489000000000   0.6138640799999999  0.3167511000000000  0.3560140800000000   0.6439859200000000  0.8861359200000000  0.3167511000000000   0.1138640800000000  0.1832489000000000  0.6439859200000000   0.3560140800000000  0.6138640799999999  0.3167511000000000   0.1832489000000000  0.3560140800000000  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0.7500000000000000  0.4613948100000000   0.5386051900000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.5386051900000000  0.5000000000000000vasp-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