# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cea4b080-d77d-43dc-b142-db4939ddf910/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 SrTa2Bi2O9 / I4/mmm (139) / materials id 554675](https://mdr.nims.go.jp/datasets/b0024151-7e37-4d5d-96f2-bb046ef4a028)

## 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>   8</c><c>Sr</c><c>     87.62000000</c><c>     10.00000000</c><c>  PAW_PBE Sr_sv 07Sep2000               </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>    <rc><c>  72</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 Sr Ta Bi O   1.0     3.9013518399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    3.9013518399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   24.5334043000000008 Sr Ta Bi O   2   4   4  18Direct   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.4136861500000000   0.5000000000000000  0.5000000000000000  0.0863138500000000   0.5000000000000000  0.5000000000000000  0.9136861500000000   0.0000000000000000  0.0000000000000000  0.5863138500000000   0.5000000000000000  0.5000000000000000  0.2998934000000000   0.0000000000000000  0.0000000000000000  0.2001066000000000   0.0000000000000000  0.0000000000000000  0.7998934000000000   0.5000000000000000  0.5000000000000000  0.7001066000000000   0.0000000000000000  0.5000000000000000  0.4226717500000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0773282500000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.0773282500000000   0.5000000000000000  0.5000000000000000  0.1632543400000000   0.5000000000000000  0.0000000000000000  0.4226717500000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.3367456600000000   0.5000000000000000  0.0000000000000000  0.9226717500000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.5773282500000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5773282500000000   0.0000000000000000  0.0000000000000000  0.6632543399999999   0.0000000000000000  0.5000000000000000  0.9226717500000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.8367456600000001vasp-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