# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/d2edec93-2933-4179-8459-9973ed2b7d1f/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 BaSe2 / C2/c (15) / materials id 7547](https://mdr.nims.go.jp/datasets/0b0d91a8-c3f1-4d8b-aabb-d80fc9949c47)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  96</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  48</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 = 275.021500     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 = 275.021500     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 Ba   1.0     9.5513063599999999    0.0000000000000000    0.0872483800000000     0.0000000000000000    4.8905314000000004    0.0000000000000000    -4.2164493199999997    0.0000000000000000    8.2547034400000001 Se Ba   8   4Direct   0.3459387400000000  0.8800418400000000  0.4735685800000000   0.1540612600000000  0.3800418400000000  0.0264314200000000   0.8459387400000000  0.6199581599999999  0.9735685800000000   0.6540612600000000  0.1199581600000000  0.5264314200000000   0.8459387400000000  0.3800418400000000  0.4735685800000000   0.6540612600000000  0.8800418400000000  0.0264314200000000   0.3459387400000000  0.1199581600000000  0.9735685800000000   0.1540612600000000  0.6199581599999999  0.5264314200000000   0.0000000000000000  0.8792679700000000  0.7500000000000000   0.0000000000000000  0.1207320300000000  0.2500000000000000   0.5000000000000000  0.3792679700000000  0.7500000000000000   0.5000000000000000  0.6207320300000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 275.021500     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     4     2 0.000 0.000 0.000