# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/72edd80d-ec82-4496-9197-5d81a6445d66/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 BaNb2Bi2O9 / Cmc2_1 (36) / materials id 555867](https://mdr.nims.go.jp/datasets/be80bb82-90df-410e-97a2-99b53e8a4a0d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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 Ba Nb Bi O   1.0    25.0289290099999988    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.6454946799999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6540822899999998 Ba Nb Bi O   4   8   8  36Direct   0.0000000000000000  0.2521287500000000  0.5349463400000001   0.5000000000000000  0.2478712500000000  0.0349463400000000   0.5000000000000000  0.7521287500000000  0.5349463400000001   0.0000000000000000  0.7478712500000000  0.0349463400000000   0.9136901900000000  0.7522746600000000  0.5258520200000000   0.9136901900000000  0.2477253400000000  0.0258520200000000   0.5863098099999999  0.2522746600000000  0.5258520200000000   0.5863098099999999  0.7477253400000000  0.0258520200000000   0.4136901900000000  0.2522746600000000  0.5258520200000000   0.4136901900000000  0.7477253400000000  0.0258520200000000   0.0863098100000000  0.7522746600000000  0.5258520200000000   0.0863098100000000  0.2477253400000000  0.0258520200000000   0.7989756000000000  0.7845234100000000  0.9432064400000000   0.7989756000000000  0.2154765900000000  0.4432064400000000   0.7010244000000000  0.7154765900000000  0.4432064400000000   0.7010244000000000  0.2845234100000000  0.9432064400000000   0.2989756000000000  0.2845234100000000  0.9432064400000000   0.2989756000000000  0.7154765900000000  0.4432064400000000   0.2010244000000000  0.2154765900000000  0.4432064400000000   0.2010244000000000  0.7845234100000000  0.9432064400000000   0.7477842800000001  0.9837451800000000  0.2326409600000000   0.5741712900000000  0.5029633600000001  0.7931628800000000   0.6604405000000000  0.3122154200000000  0.5583745800000000   0.5741712900000000  0.4970366400000000  0.2931628800000000   0.9148212500000000  0.5068127400000000  0.8000374400000000   0.5851787500000001  0.0068127400000000  0.8000374400000000   0.6604405000000000  0.6877845800000000  0.0583745800000000   0.8395595000000000  0.1877845800000000  0.0583745800000000   0.9148212500000000  0.4931872600000000  0.3000374400000000   0.5851787500000001  0.9931872600000000  0.3000374400000000   0.9258287100000000  0.0029633600000000  0.7931628800000000   0.9258287100000000  0.9970366400000000  0.2931628800000000   0.7522157200000000  0.5162548200000000  0.7326409600000000   0.7522157200000000  0.4837451800000000  0.2326409600000000   0.7477842800000001  0.0162548200000000  0.7326409600000000   0.8395595000000000  0.8122154200000000  0.5583745800000000   0.5000000000000000  0.7699984100000000  0.0465049900000000   0.0000000000000000  0.7300015900000000  0.5465049900000001   0.2477842800000000  0.4837451800000000  0.2326409600000000   0.0741712900000000  0.0029633600000000  0.7931628800000000   0.1604405000000000  0.8122154200000000  0.5583745800000000   0.0741712900000000  0.9970366400000000  0.2931628800000000   0.4148212500000000  0.0068127400000000  0.8000374400000000   0.0851787500000000  0.5068127400000000  0.8000374400000000   0.1604405000000000  0.1877845800000000  0.0583745800000000   0.3395595000000000  0.6877845800000000  0.0583745800000000   0.4148212500000000  0.9931872600000000  0.3000374400000000   0.0851787500000000  0.4931872600000000  0.3000374400000000   0.4258287100000000  0.5029633600000001  0.7931628800000000   0.4258287100000000  0.4970366400000000  0.2931628800000000   0.2522157200000000  0.0162548200000000  0.7326409600000000   0.2522157200000000  0.9837451800000000  0.2326409600000000   0.2477842800000000  0.5162548200000000  0.7326409600000000   0.3395595000000000  0.3122154200000000  0.5583745800000000   0.0000000000000000  0.2699984100000000  0.0465049900000000   0.5000000000000000  0.2300015900000000  0.5465049900000001vasp-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     3     3 0.000 0.000 0.000