# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/456864cf-8fc9-4973-9c97-7ca8928db273/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 BaPSe3 / P2_1/c (14) / materials id 11008](https://mdr.nims.go.jp/datasets/04036cc0-cc94-41ce-ae7a-277e3da8d915)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  48</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 = 331.552000     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 = 331.552000     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 P Se Ba   1.0     6.9865958600000004    0.0000000000000000   -0.0169727600000000     0.0000000000000000    7.8216011500000002    0.0000000000000000    -6.8047531299999999    0.0000000000000000   10.2771967499999999 P Se Ba   4  12   4Direct   0.1049345900000000  0.1124131400000000  0.0603518300000000   0.8950654100000000  0.6124131400000000  0.4396481700000000   0.8950654100000000  0.8875868600000000  0.9396481700000000   0.1049345900000000  0.3875868600000000  0.5603518300000000   0.3263184000000000  0.4833421800000000  0.7603196900000000   0.6736816000000000  0.9833421800000000  0.7396803100000000   0.6736816000000000  0.5166578200000000  0.2396803100000000   0.3263184000000000  0.0166578200000000  0.2603196900000000   0.2859998000000000  0.2906758100000000  0.4728204200000000   0.7140002000000000  0.7906758100000000  0.0271795800000000   0.7140002000000000  0.7093241900000000  0.5271795800000000   0.2859998000000000  0.2093241900000000  0.9728204200000000   0.8492285700000000  0.2009426500000000  0.5354864100000001   0.1507714300000000  0.7009426500000000  0.9645135900000000   0.1507714300000000  0.7990573500000000  0.4645135900000000   0.8492285700000000  0.2990573500000000  0.0354864100000000   0.7907685200000000  0.0916097600000000  0.2504289800000000   0.2092314800000000  0.5916097600000000  0.2495710200000000   0.2092314800000000  0.9083902400000000  0.7495710200000000   0.7907685200000000  0.4083902400000000  0.7504289800000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 331.552000     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     3     2     2 0.000 0.000 0.000