# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a31074e9-6332-4e7d-ad8d-8dce668f3d5f/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 Ba2TaBiO6 / C2/m (12) / materials id 545544](https://mdr.nims.go.jp/datasets/79f57544-b0ee-4184-b07f-325245a02840)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>   8</c><c>Bi</c><c>    208.98000000</c><c>      5.00000000</c><c>  PAW_PBE Bi 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 Ba O Ta Bi   1.0    10.4326283499999999    0.0000000000000000   -0.0085775100000000     0.0000000000000000    6.0272940100000003    0.0000000000000000    -3.5182092699999998    0.0000000000000000    4.9870985100000000 Ba O Ta Bi   4  12   2   2Direct   0.2486668600000000  0.0000000000000000  0.2430932200000000   0.2513331400000000  0.5000000000000000  0.7569067800000000   0.7486668599999999  0.5000000000000000  0.2430932200000000   0.7513331400000001  0.0000000000000000  0.7569067800000000   0.9634632400000001  0.7328701700000000  0.1909525400000000   0.5365367599999999  0.7671298300000000  0.8090474599999999   0.4634632400000000  0.7671298300000000  0.1909525400000000   0.7710500100000000  0.5000000000000000  0.7045183500000001   0.0365367600000000  0.7328701700000000  0.8090474599999999   0.7289499900000000  0.0000000000000000  0.2954816500000000   0.4634632400000000  0.2328701700000000  0.1909525400000000   0.0365367600000000  0.2671298300000000  0.8090474599999999   0.9634632400000001  0.2671298300000000  0.1909525400000000   0.2710500100000000  0.0000000000000000  0.7045183500000001   0.5365367599999999  0.2328701700000000  0.8090474599999999   0.2289499900000000  0.5000000000000000  0.2954816500000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  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     3     4 0.000 0.000 0.000