# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9e5b98c-f188-4687-a0f5-b9de5e81823d/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 / Aea2 (41) / materials id 559951](https://mdr.nims.go.jp/datasets/be47dc44-89d8-40e2-8a1b-c4d08d533208)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     4 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/POSCAR-unitcell Sr Ta Bi O   1.0     5.5196684100000004    0.0000000000000000    0.0000000000000000     0.0000000000000000   24.9939793299999984    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5354202800000003 Sr Ta Bi O   4   8   8  36Direct   0.0000000000000000  0.0000000000000000  0.0221157600000000   0.5000000000000000  0.0000000000000000  0.5221157599999999   0.0000000000000000  0.5000000000000000  0.5221157599999999   0.5000000000000000  0.5000000000000000  0.0221157600000000   0.5037231500000000  0.0843915400000000  0.0146412000000000   0.4962768500000000  0.4156084600000000  0.5146412000000000   0.9962768500000000  0.0843915400000000  0.5146412000000000   0.0037231500000000  0.4156084600000000  0.0146412000000000   0.5037231500000000  0.5843915399999999  0.5146412000000000   0.4962768500000000  0.9156084600000000  0.0146412000000000   0.9962768500000000  0.5843915399999999  0.0146412000000000   0.0037231500000000  0.9156084600000000  0.5146412000000000   0.9721082100000000  0.1999769200000000  0.9350998800000000   0.0278917900000000  0.3000230800000000  0.4350998800000000   0.4721082100000000  0.3000230800000000  0.9350998800000000   0.5278917900000000  0.1999769200000000  0.4350998800000000   0.9721082100000000  0.6999769200000000  0.4350998800000000   0.0278917900000000  0.8000230800000000  0.9350998800000000   0.4721082100000000  0.8000230800000000  0.4350998800000000   0.5278917900000000  0.6999769200000000  0.9350998800000000   0.4505282900000000  0.3406808400000000  0.5309901800000000   0.2599794000000000  0.2481332700000000  0.2149208400000000   0.7400206000000000  0.2518667300000000  0.7149208400000000   0.0494717100000000  0.3406808400000000  0.0309901800000000   0.0000000000000000  0.0000000000000000  0.5180098700000000   0.5000000000000000  0.0000000000000000  0.0180098700000000   0.2749304500000000  0.0795667600000000  0.7424557199999999   0.7250695500000000  0.4204332400000000  0.2424557200000000   0.7229816700000000  0.0731850700000000  0.2951793600000000   0.7599794000000000  0.2518667300000000  0.2149208400000000   0.7770183300000000  0.0731850700000000  0.7951793600000000   0.7749304500000000  0.4204332400000000  0.7424557199999999   0.2229816700000000  0.4268149300000000  0.2951793600000000   0.2250695500000000  0.0795667600000000  0.2424557200000000   0.9505282900000001  0.1593191600000000  0.5309901800000000   0.2770183300000000  0.4268149300000000  0.7951793600000000   0.5494717099999999  0.1593191600000000  0.0309901800000000   0.2400206000000000  0.2481332700000000  0.7149208400000000   0.4505282900000000  0.8406808400000000  0.0309901800000000   0.2599794000000000  0.7481332700000001  0.7149208400000000   0.7400206000000000  0.7518667300000000  0.2149208400000000   0.0494717100000000  0.8406808400000000  0.5309901800000000   0.0000000000000000  0.5000000000000000  0.0180098700000000   0.5000000000000000  0.5000000000000000  0.5180098700000000   0.2749304500000000  0.5795667600000001  0.2424557200000000   0.7250695500000000  0.9204332400000000  0.7424557199999999   0.7229816700000000  0.5731850700000001  0.7951793600000000   0.7599794000000000  0.7518667300000000  0.7149208400000000   0.7770183300000000  0.5731850700000001  0.2951793600000000   0.7749304500000000  0.9204332400000000  0.2424557200000000   0.2229816700000000  0.9268149300000000  0.7951793600000000   0.2250695500000000  0.5795667600000001  0.7424557199999999   0.9505282900000001  0.6593191600000000  0.0309901800000000   0.2770183300000000  0.9268149300000000  0.2951793600000000   0.5494717099999999  0.6593191600000000  0.5309901800000000   0.2400206000000000  0.7481332700000001  0.2149208400000000vasp-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     1     4 0.000 0.000 0.000