# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c60b2f9a-5da8-442a-b952-be0d91ffc321/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 Ba2NaReO6 / Fm-3m (225) / materials id 6798](https://mdr.nims.go.jp/datasets/5f08387b-8f9b-4b31-988f-4bd6d803ef1b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <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>   4</c><c>Re</c><c>    186.20700000</c><c>     13.00000000</c><c>  PAW_PBE Re_pv 06Sep2000               </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 Na Ba Re   1.0     8.2916751899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.2916751899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.2916751899999994 O Na Ba Re  24   4   8   4Direct   0.5000000000000000  0.0000000000000000  0.2276893900000000   0.5000000000000000  0.7723106100000000  0.0000000000000000   0.5000000000000000  0.2276893900000000  0.0000000000000000   0.7276893900000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7723106100000000   0.2723106100000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.7276893900000000   0.5000000000000000  0.2723106100000000  0.5000000000000000   0.5000000000000000  0.7276893900000000  0.5000000000000000   0.7276893900000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2723106100000000   0.2723106100000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7276893900000000   0.0000000000000000  0.7723106100000000  0.5000000000000000   0.0000000000000000  0.2276893900000000  0.5000000000000000   0.2276893900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2723106100000000   0.7723106100000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.2276893900000000   0.0000000000000000  0.2723106100000000  0.0000000000000000   0.0000000000000000  0.7276893900000000  0.0000000000000000   0.2276893900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7723106100000000   0.7723106100000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  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     2     2     2 0.000 0.000 0.000