# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a19e4548-2c41-4b1b-bb06-45fc5ed58548/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 BaTa2O6 / P6/mmm (191) / materials id 561103](https://mdr.nims.go.jp/datasets/c80871ce-45fa-4a9a-8612-5bc7a71fc216)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </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.      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0.3831538500000000  0.5000000000000000   0.7938074600000000  0.0783439400000000  0.5000000000000000   0.3120873500000000  0.0000000000000000  0.0000000000000000   0.7663077200000000  0.3831538500000000  0.5000000000000000   0.1058833600000000  0.2117667200000000  0.0000000000000000   0.0000000000000000  0.6879126500000000  0.0000000000000000   0.2366677700000000  0.4733355500000000  0.5000000000000000   0.9048013300000000  0.4524006700000000  0.5000000000000000   0.0783439400000000  0.7938074600000000  0.5000000000000000   0.0000000000000000  0.8737323200000000  0.5000000000000000   0.5079443000000000  0.3376078400000000  0.0000000000000000   0.3343269100000000  0.9208935800000000  0.5000000000000000   0.8941166400000000  0.7882332800000000  0.0000000000000000   0.8296635500000000  0.4920557000000000  0.0000000000000000   0.1703364500000000  0.6623921600000000  0.0000000000000000vasp-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     1     5 0.000 0.000 0.000