# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/09df2983-a42f-401a-965c-231ec832b5e0/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 SeBr / Aea2 (41) / materials id 570589](https://mdr.nims.go.jp/datasets/fa1e9ba6-3e4f-4651-ab91-8defb79e38ea)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     3     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 281.170500     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 = 281.170500     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 Se Br   1.0    16.2883344299999990    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.4478914700000001    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0977706700000001 Se Br   8   8Direct   0.4519973300000000  0.8557886400000000  0.1789073600000000   0.9519973300000000  0.1442113600000000  0.6789073600000000   0.0480026700000000  0.8557886400000000  0.6789073600000000   0.5480026700000000  0.1442113600000000  0.1789073600000000   0.4519973300000000  0.3557886400000000  0.6789073600000000   0.9519973300000000  0.6442113600000000  0.1789073600000000   0.0480026700000000  0.3557886400000000  0.1789073600000000   0.5480026700000000  0.6442113600000000  0.6789073600000000   0.1635487100000000  0.4911393800000000  0.5084926400000001   0.3364512900000000  0.9911393800000000  0.5084926400000001   0.8364512900000000  0.5088606200000000  0.5084926400000001   0.6635487099999999  0.0088606200000000  0.5084926400000001   0.1635487100000000  0.9911393800000000  0.0084926400000000   0.3364512900000000  0.4911393800000000  0.0084926400000000   0.8364512900000000  0.0088606200000000  0.0084926400000000   0.6635487099999999  0.5088606200000000  0.0084926400000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 281.170500     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     1     3     4 0.000 0.000 0.000