# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8b26e9bf-07fa-418d-8522-95ad60447147/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 BaSe2O5 / P2_1/c (14) / materials id 28536](https://mdr.nims.go.jp/datasets/7006fc67-648f-46e5-b3a3-00814b553e0a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  60</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 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 Se Ba   1.0     4.5234112299999998    0.0000000000000000    0.0254411600000000     0.0000000000000000   11.6777067999999993    0.0000000000000000    -0.3817363200000000    0.0000000000000000    9.7281209299999993 O Se Ba  20   8   4Direct   0.7456954499999999  0.4400939700000000  0.4044455700000000   0.2543045500000000  0.9400939699999999  0.0955544300000000   0.2543045500000000  0.5599060300000001  0.5955544300000000   0.7456954499999999  0.0599060300000000  0.9044455700000000   0.3372748500000000  0.3442103600000000  0.2407939400000000   0.6627251500000000  0.8442103599999999  0.2592060600000000   0.6627251500000000  0.6557896400000001  0.7592060600000000   0.3372748500000000  0.1557896400000000  0.7407939400000000   0.3689914200000000  0.4646724600000000  0.8461315899999999   0.6310085800000000  0.9646724600000000  0.6538684100000001   0.6310085800000000  0.5353275399999999  0.1538684100000000   0.3689914200000000  0.0353275400000000  0.3461315900000000   0.7825929000000000  0.1426370700000000  0.2020939400000000   0.2174071000000000  0.6426370699999999  0.2979060600000000   0.2174071000000000  0.8573629300000000  0.7979060600000000   0.7825929000000000  0.3573629300000000  0.7020939400000000   0.7338852400000000  0.1893579800000000  0.4674286200000000   0.2661147600000000  0.6893579800000000  0.0325713800000000   0.2661147600000000  0.8106420200000000  0.5325713800000000   0.7338852400000000  0.3106420200000000  0.9674286200000000   0.6913099400000000  0.3913439400000000  0.2413583600000000   0.3086900600000000  0.8913439400000001  0.2586416400000000   0.3086900600000000  0.6086560599999999  0.7586416400000000   0.6913099400000000  0.1086560600000000  0.7413583600000000   0.7645023500000000  0.4211971700000000  0.8570731800000000   0.2354976500000000  0.9211971700000000  0.6429268200000000   0.2354976500000000  0.5788028300000000  0.1429268200000000   0.7645023500000000  0.0788028300000000  0.3570731800000000   0.2555221300000000  0.3315704900000000  0.5380594599999999   0.7444778700000000  0.8315704900000001  0.9619405400000000   0.7444778700000000  0.6684295099999999  0.4619405400000000   0.2555221300000000  0.1684295100000000  0.0380594600000000vasp-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     4     2     2 0.000 0.000 0.000