# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e904c843-83f9-4e35-93c0-a586132714e5/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 Ba2LaNbO6 / C2/m (12) / materials id 553281](https://mdr.nims.go.jp/datasets/85531f60-80c3-44fd-bfb4-a1909f2f17b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>   8</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Ba O La Nb   1.0    10.4983243200000000    0.0000000000000000   -0.0046897900000000     0.0000000000000000    6.0731240199999998    0.0000000000000000    -3.5400092200000000    0.0000000000000000    5.0460160900000002 Ba O La Nb   4  12   2   2Direct   0.2475596200000000  0.0000000000000000  0.7394464900000000   0.2524403800000000  0.5000000000000000  0.2605535100000000   0.7475596200000000  0.5000000000000000  0.7394464900000000   0.7524403800000000  0.0000000000000000  0.2605535100000000   0.4582622500000000  0.2335130100000000  0.6850808700000000   0.7719086600000000  0.5000000000000000  0.1974291200000000   0.4582622500000000  0.7664869900000000  0.6850808700000000   0.7280913400000000  0.0000000000000000  0.8025708800000000   0.0417377500000000  0.7335130100000000  0.3149191300000000   0.0417377500000000  0.2664869900000000  0.3149191300000000   0.9582622500000000  0.7335130100000000  0.6850808700000000   0.2719086600000000  0.0000000000000000  0.1974291200000000   0.9582622500000000  0.2664869900000000  0.6850808700000000   0.2280913400000000  0.5000000000000000  0.8025708800000000   0.5417377500000000  0.2335130100000000  0.3149191300000000   0.5417377500000000  0.7664869900000000  0.3149191300000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000vasp-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     3     4 0.000 0.000 0.000