# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/947a8975-9327-4ded-bd2c-58fc4efb150f/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 Ba3Te2O9 / P6_3/mmc (194) / materials id 17009](https://mdr.nims.go.jp/datasets/4e6b7eed-ae9c-45a3-971f-527167983988)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     1 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>  16</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </c></rc>    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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/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 O Te Ba   1.0     5.8631478299999999    0.0000000000000000    0.0000000000000000    -2.9315739199999999    5.0776349700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.3453538599999995 O Te Ba  18   4   6Direct   0.6691146900000000  0.8345573500000000  0.4093817900000000   0.1654426500000000  0.8345573500000000  0.4093817900000000   0.1654426500000000  0.3308853100000000  0.4093817900000000   0.8345573500000000  0.6691146900000000  0.9093817900000000   0.8345573500000000  0.1654426500000000  0.5906182099999999   0.3308853100000000  0.1654426500000000  0.9093817900000000   0.8345573500000000  0.1654426500000000  0.9093817900000000   0.6691146900000000  0.8345573500000000  0.0906182100000000   0.1654426500000000  0.3308853100000000  0.0906182100000000   0.8345573500000000  0.6691146900000000  0.5906182099999999   0.8558034700000000  0.1441965300000000  0.2500000000000000   0.7116069400000000  0.8558034700000000  0.7500000000000000   0.1441965300000000  0.2883930600000000  0.7500000000000000   0.8558034700000000  0.7116069400000000  0.2500000000000000   0.2883930600000000  0.1441965300000000  0.2500000000000000   0.1441965300000000  0.8558034700000000  0.7500000000000000   0.1654426500000000  0.8345573500000000  0.0906182100000000   0.3308853100000000  0.1654426500000000  0.5906182099999999   0.0000000000000000  0.0000000000000000  0.3508582200000000   0.0000000000000000  0.0000000000000000  0.8508582200000000   0.0000000000000000  0.0000000000000000  0.6491417800000000   0.0000000000000000  0.0000000000000000  0.1491417800000000   0.6666666700000000  0.3333333300000000  0.4390486200000000   0.3333333300000000  0.6666666700000000  0.9390486200000000   0.3333333300000000  0.6666666700000000  0.5609513800000000   0.6666666700000000  0.3333333300000000  0.0609513800000000   0.3333333300000000  0.6666666700000000  0.2500000000000000   0.6666666700000000  0.3333333300000000  0.7500000000000000vasp-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     1 0.000 0.000 0.000