# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/effd8f4c-507f-4dd1-abf7-5b4f80742455/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 BaTa2Bi2O9 / I4/mmm (139) / materials id 23611](https://mdr.nims.go.jp/datasets/32fe6082-4991-4d08-9b83-e1713a5c8f5f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     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>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  16</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 O Ba Ta Bi   1.0     3.9345808700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9345808700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.5957302599999998 O Ba Ta Bi  18   2   4   4Direct   0.5000000000000000  0.0000000000000000  0.0817366300000000   0.0000000000000000  0.5000000000000000  0.0817366300000000   0.0000000000000000  0.5000000000000000  0.4182633700000000   0.5000000000000000  0.0000000000000000  0.4182633700000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.3346639400000000   0.5000000000000000  0.5000000000000000  0.1653360600000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5817366300000000   0.5000000000000000  0.0000000000000000  0.5817366300000000   0.5000000000000000  0.0000000000000000  0.9182633700000000   0.0000000000000000  0.5000000000000000  0.9182633700000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.8346639400000000   0.0000000000000000  0.0000000000000000  0.6653360600000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.4108735600000000   0.5000000000000000  0.5000000000000000  0.0891264400000000   0.5000000000000000  0.5000000000000000  0.9108735600000000   0.0000000000000000  0.0000000000000000  0.5891264400000000   0.0000000000000000  0.0000000000000000  0.2009597800000000   0.5000000000000000  0.5000000000000000  0.2990402200000000   0.5000000000000000  0.5000000000000000  0.7009597800000000   0.0000000000000000  0.0000000000000000  0.7990402200000000vasp-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     5     5     1 0.000 0.000 0.000