# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3ca56114-3794-4d1e-a419-2370710aaec0/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 Ba2SmNbO6 / Fm-3m (225) / materials id 22184](https://mdr.nims.go.jp/datasets/9100d118-79f4-4b13-a06c-ce067b6e48c5)

## 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>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </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>Sm</c><c>    150.36000000</c><c>     11.00000000</c><c>  PAW_PBE Sm_3 07Sep2000                </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 Nb Ba Sm   1.0     8.5606022999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5606022999999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5606022999999993 O Nb Ba Sm  24   4   8   4Direct   0.2343746700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7343746700000000   0.5000000000000000  0.0000000000000000  0.2656253300000000   0.5000000000000000  0.2343746700000000  0.5000000000000000   0.7656253300000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.2656253300000000  0.0000000000000000   0.2343746700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2343746700000000   0.5000000000000000  0.5000000000000000  0.7656253300000000   0.5000000000000000  0.7343746700000000  0.0000000000000000   0.7656253300000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.7656253300000000  0.5000000000000000   0.7343746700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2343746700000000   0.0000000000000000  0.0000000000000000  0.7656253300000000   0.0000000000000000  0.2343746700000000  0.0000000000000000   0.2656253300000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.2656253300000000  0.5000000000000000   0.7343746700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7343746700000000   0.0000000000000000  0.5000000000000000  0.2656253300000000   0.0000000000000000  0.7343746700000000  0.5000000000000000   0.2656253300000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.7656253300000000  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  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   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