# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4596508d-d6a3-4562-99d7-da6896ea0d4e/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 Ba2MgUO6 / Fm-3m (225) / materials id 13811](https://mdr.nims.go.jp/datasets/c7868e05-cd42-43af-807e-7a811d044fae)

## 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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </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>U </c><c>    238.02900000</c><c>     14.00000000</c><c>  PAW_PBE U 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 Mg Ba U   1.0     8.3669030499999995    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3669030499999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3669030499999995 O Mg Ba U  24   4   8   4Direct   0.2481693700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7518306299999999   0.0000000000000000  0.5000000000000000  0.2481693700000000   0.5000000000000000  0.2481693700000000  0.0000000000000000   0.7518306299999999  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.2518306300000000  0.0000000000000000   0.2481693700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2518306300000000   0.0000000000000000  0.0000000000000000  0.7481693700000001   0.5000000000000000  0.7481693700000001  0.5000000000000000   0.7518306299999999  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.7518306299999999  0.5000000000000000   0.7481693700000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2518306300000000   0.5000000000000000  0.5000000000000000  0.7481693700000001   0.0000000000000000  0.2481693700000000  0.5000000000000000   0.2518306300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.2518306300000000  0.5000000000000000   0.7481693700000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7518306299999999   0.5000000000000000  0.0000000000000000  0.2481693700000000   0.0000000000000000  0.7481693700000001  0.0000000000000000   0.2518306300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.7518306299999999  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   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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