# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1be50703-3b72-43d7-bb8c-adb631851ae2/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 Ba2MnSe3 / Pnma (62) / materials id 18513](https://mdr.nims.go.jp/datasets/9a6f7e95-802f-4b77-8dcb-ae3126daf360)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Mn</c><c>     54.93800000</c><c>     13.00000000</c><c>  PAW_PBE Mn_pv 02Aug2007               </c></rc>    <rc><c>  72</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 = 350.823200     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 = 350.823200     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 Mn Se Ba   1.0     8.8762585999999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.3087921500000004    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2551719199999987 Mn Se Ba   4  12   8Direct   0.6350275900000000  0.2500000000000000  0.1346922500000000   0.8649724100000000  0.7500000000000000  0.6346922500000001   0.1350275900000000  0.2500000000000000  0.3653077500000000   0.3649724100000000  0.7500000000000000  0.8653077499999999   0.6360666400000000  0.7500000000000000  0.5663996700000000   0.3639333600000000  0.2500000000000000  0.4336003300000000   0.1360666400000000  0.7500000000000000  0.9336003300000000   0.8639333600000000  0.2500000000000000  0.0663996700000000   0.5389953700000000  0.7500000000000000  0.1109109800000000   0.9610046300000000  0.2500000000000000  0.6109109800000000   0.0389953700000000  0.7500000000000000  0.3890890200000000   0.4610046300000000  0.2500000000000000  0.8890890200000000   0.6743941600000001  0.2500000000000000  0.2695313400000000   0.3256058400000000  0.7500000000000000  0.7304686600000000   0.1743941600000000  0.2500000000000000  0.2304686600000000   0.8256058400000000  0.7500000000000000  0.7695313400000000   0.7358423700000001  0.7500000000000000  0.9505645800000000   0.2641576300000000  0.2500000000000000  0.0494354200000000   0.2358423700000000  0.7500000000000000  0.5494354200000000   0.7641576300000000  0.2500000000000000  0.4505645800000000   0.9113734700000000  0.7500000000000000  0.2075364100000000   0.0886265300000000  0.2500000000000000  0.7924635900000000   0.4113734700000000  0.7500000000000000  0.2924635900000000   0.5886265300000000  0.2500000000000000  0.7075364100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 350.823200     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     1 0.000 0.000 0.000