# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b12f816b-635a-4499-9543-d509f9344197/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 BaTa6O16 / Amm2 (38) / materials id 769349](https://mdr.nims.go.jp/datasets/a49fd5c0-2b0b-4452-8734-54e6bbc15989)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   6</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  36</c><c>Ta</c><c>    180.94800000</c><c>     11.00000000</c><c>  PAW_PBE Ta_pv 07Sep2000               </c></rc>    <rc><c>  96</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 Ta O   1.0     3.8862621599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.2914042299999995    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0976997700000002 Ba Ta O   2  12  32Direct   0.5000000000000000  0.5000000000000000  0.8985805200000000   0.5000000000000000  0.0000000000000000  0.3985805200000000   0.0000000000000000  0.5000000000000000  0.4921473400000000   0.0000000000000000  0.3151389900000000  0.3138056400000000   0.0000000000000000  0.5000000000000000  0.7050637700000000   0.0000000000000000  0.6860649400000001  0.0641665300000000   0.0000000000000000  0.6848610100000000  0.3138056400000000   0.0000000000000000  0.3139350600000000  0.0641665300000000   0.0000000000000000  0.0000000000000000  0.9921473400000000   0.0000000000000000  0.8151389900000000  0.8138056400000000   0.0000000000000000  0.0000000000000000  0.2050637700000000   0.0000000000000000  0.1860649400000000  0.5641665300000001   0.0000000000000000  0.1848610100000000  0.8138056400000000   0.0000000000000000  0.8139350599999999  0.5641665300000001   0.0000000000000000  0.6269518700000001  0.8047583500000000   0.0000000000000000  0.8026984000000000  0.9522830799999999   0.0000000000000000  0.8769840700000000  0.1051776200000000   0.0000000000000000  0.3730481300000000  0.8047583500000000   0.0000000000000000  0.5000000000000000  0.0212356000000000   0.0000000000000000  0.6514747800000000  0.1875582900000000   0.0000000000000000  0.1973016000000000  0.9522830799999999   0.0000000000000000  0.3485252200000000  0.1875582900000000   0.0000000000000000  0.5000000000000000  0.3565051600000000   0.0000000000000000  0.1230159300000000  0.1051776200000000   0.5000000000000000  0.6758099799999999  0.0461288900000000   0.5000000000000000  0.8091754600000001  0.8186681300000000   0.5000000000000000  0.5000000000000000  0.4971298300000000   0.5000000000000000  0.5000000000000000  0.7142447800000000   0.5000000000000000  0.1908245400000000  0.8186681300000000   0.5000000000000000  0.3241900200000000  0.0461288900000000   0.0000000000000000  0.1269518700000000  0.3047583500000000   0.0000000000000000  0.3026984000000000  0.4522830800000000   0.0000000000000000  0.3769840700000000  0.6051776200000001   0.0000000000000000  0.8730481300000000  0.3047583500000000   0.0000000000000000  0.0000000000000000  0.5212356000000000   0.0000000000000000  0.1514747800000000  0.6875582900000000   0.0000000000000000  0.6973016000000001  0.4522830800000000   0.0000000000000000  0.8485252200000000  0.6875582900000000   0.0000000000000000  0.0000000000000000  0.8565051600000000   0.0000000000000000  0.6230159300000000  0.6051776200000001   0.5000000000000000  0.1758099800000000  0.5461288900000000   0.5000000000000000  0.3091754600000000  0.3186681300000000   0.5000000000000000  0.0000000000000000  0.9971298300000000   0.5000000000000000  0.0000000000000000  0.2142447800000000   0.5000000000000000  0.6908245399999999  0.3186681300000000   0.5000000000000000  0.8241900200000000  0.5461288900000000vasp-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     2     1 0.000 0.000 0.000