# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/85579d62-37a9-47c3-9deb-966fe93bdd04/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 / Cmc2_1 (36) / materials id 23089](https://mdr.nims.go.jp/datasets/f47e411a-523e-4598-8a03-7ec59448d715)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 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>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>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 O Sr Ta Bi   1.0    24.9989223900000006    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.5407847500000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5371283299999998 O Sr Ta Bi  36   4   8   8Direct   0.5850633700000001  0.9791250200000000  0.7987269299999999   0.9149366300000000  0.5208749800000000  0.2987269300000000   0.5850633700000001  0.0208749800000000  0.2987269300000000   0.9149366300000000  0.4791250200000000  0.7987269299999999   0.5668383000000000  0.4866341900000000  0.7667546800000000   0.9331617000000000  0.0133658100000000  0.2667546800000000   0.5668383000000000  0.5133658100000000  0.2667546800000000   0.9331617000000000  0.9866341900000000  0.7667546800000000   0.7517160300000000  0.4880440900000000  0.7151959900000000   0.7482839700000000  0.0119559100000000  0.2151959900000000   0.5000000000000000  0.7981529100000000  0.5341788599999999   0.5000000000000000  0.2018470900000000  0.0341788600000000   0.6573150900000000  0.6763498600000000  0.5360048100000000   0.8426849100000000  0.8236501400000000  0.0360048100000000   0.6573150900000000  0.3236501400000000  0.0360048100000000   0.8426849100000000  0.1763498600000000  0.5360048100000000   0.7482839700000000  0.9880440900000000  0.7151959900000000   0.7517160300000000  0.5119559100000000  0.2151959900000000   0.0850633700000000  0.4791250200000000  0.7987269299999999   0.4149366300000000  0.0208749800000000  0.2987269300000000   0.0850633700000000  0.5208749800000000  0.2987269300000000   0.4149366300000000  0.9791250200000000  0.7987269299999999   0.0668383000000000  0.9866341900000000  0.7667546800000000   0.4331617000000000  0.5133658100000000  0.2667546800000000   0.0668383000000000  0.0133658100000000  0.2667546800000000   0.4331617000000000  0.4866341900000000  0.7667546800000000   0.2517160300000000  0.9880440900000000  0.7151959900000000   0.2482839700000000  0.5119559100000000  0.2151959900000000   0.0000000000000000  0.2981529100000000  0.5341788599999999   0.0000000000000000  0.7018470900000000  0.0341788600000000   0.1573150900000000  0.1763498600000000  0.5360048100000000   0.3426849100000000  0.3236501400000000  0.0360048100000000   0.1573150900000000  0.8236501400000000  0.0360048100000000   0.3426849100000000  0.6763498600000000  0.5360048100000000   0.2482839700000000  0.4880440900000000  0.7151959900000000   0.2517160300000000  0.0119559100000000  0.2151959900000000   0.5000000000000000  0.7510471300000000  0.0126281000000000   0.5000000000000000  0.2489528700000000  0.5126280999999999   0.0000000000000000  0.2510471300000000  0.0126281000000000   0.0000000000000000  0.7489528700000000  0.5126280999999999   0.5835238700000001  0.2520152400000000  0.0205076700000000   0.5835238700000001  0.7479847600000000  0.5205076700000000   0.9164761299999999  0.7520152400000000  0.0205076700000000   0.9164761299999999  0.2479847600000000  0.5205076700000000   0.0835238700000000  0.7520152400000000  0.0205076700000000   0.0835238700000000  0.2479847600000000  0.5205076700000000   0.4164761300000000  0.2520152400000000  0.0205076700000000   0.4164761300000000  0.7479847600000000  0.5205076700000000   0.6999241600000000  0.7184866599999999  0.9379064000000000   0.8000758400000000  0.7815133400000001  0.4379064000000000   0.6999241600000000  0.2815133400000000  0.4379064000000000   0.8000758400000000  0.2184866600000000  0.9379064000000000   0.1999241600000000  0.2184866600000000  0.9379064000000000   0.3000758400000000  0.2815133400000000  0.4379064000000000   0.1999241600000000  0.7815133400000001  0.4379064000000000   0.3000758400000000  0.7184866599999999  0.9379064000000000vasp-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     1     4     4 0.000 0.000 0.000