# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0c36d34a-0549-4d59-bcff-5b12213fb3c9/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 Ba(LaSe2)2 / I-42d (122) / materials id 37741](https://mdr.nims.go.jp/datasets/db156261-c88b-4484-bf83-fa2d351130f7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  16</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 285.079600     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 = 285.079600     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 Ba La Se   1.0     9.1764783899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1764783899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1284925000000001 Ba La Se   4   8  16Direct   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3721651900000000  0.7500000000000000  0.6250000000000000   0.7500000000000000  0.8721651900000000  0.8750000000000000   0.6278348100000000  0.2500000000000000  0.6250000000000000   0.2500000000000000  0.1278348100000000  0.8750000000000000   0.8721651900000000  0.2500000000000000  0.1250000000000000   0.2500000000000000  0.3721651900000000  0.3750000000000000   0.1278348100000000  0.7500000000000000  0.1250000000000000   0.7500000000000000  0.6278348100000000  0.3750000000000000   0.5794541600000001  0.1671989600000000  0.9403415300000000   0.3328010400000000  0.0794541600000000  0.5596584700000000   0.6671989600000000  0.5794541600000001  0.6903415300000000   0.9205458399999999  0.1671989600000000  0.8096584700000000   0.5794541600000001  0.3328010400000000  0.3096584700000000   0.1671989600000000  0.4205458400000000  0.0596584700000000   0.4205458400000000  0.8328010400000000  0.9403415300000000   0.3328010400000000  0.4205458400000000  0.6903415300000000   0.0794541600000000  0.6671989600000000  0.4403415300000000   0.8328010400000000  0.5794541600000001  0.0596584700000000   0.1671989600000000  0.0794541600000000  0.1903415300000000   0.4205458400000000  0.6671989600000000  0.3096584700000000   0.0794541600000000  0.8328010400000000  0.8096584700000000   0.6671989600000000  0.9205458399999999  0.5596584700000000   0.9205458399999999  0.3328010400000000  0.4403415300000000   0.8328010400000000  0.9205458399999999  0.1903415300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 285.079600     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     2     2 0.000 0.000 0.000