# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2870594-446b-4962-b53f-c88fc3bb56eb/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(LaS2)2 / I-42d (122) / materials id 33615](https://mdr.nims.go.jp/datasets/088dacc6-1c83-494d-9320-00d893c2f567)

## 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>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 336.295700     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 = 336.295700     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 S   1.0     8.8392388299999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.8392388299999993    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7989654200000000 Ba La S   4   8  16Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.7500000000000000  0.1270997300000000  0.8750000000000000   0.3729002700000000  0.2500000000000000  0.6250000000000000   0.7500000000000000  0.3729002700000000  0.3750000000000000   0.6270997300000001  0.7500000000000000  0.6250000000000000   0.2500000000000000  0.6270997300000001  0.3750000000000000   0.8729002700000000  0.7500000000000000  0.1250000000000000   0.2500000000000000  0.8729002700000000  0.8750000000000000   0.1270997300000000  0.2500000000000000  0.1250000000000000   0.5792442600000001  0.6670365800000000  0.3111984900000000   0.9207557400000000  0.8329634200000000  0.8111984900000000   0.5792442600000001  0.8329634200000000  0.9388015100000000   0.3329634200000000  0.9207557400000000  0.5611984900000000   0.6670365800000000  0.0792442600000000  0.5611984900000000   0.6670365800000000  0.4207557400000000  0.6888015100000000   0.8329634200000000  0.0792442600000000  0.1888015100000000   0.4207557400000000  0.1670365800000000  0.9388015100000000   0.0792442600000000  0.1670365800000000  0.8111984900000000   0.4207557400000000  0.3329634200000000  0.3111984900000000   0.0792442600000000  0.3329634200000000  0.4388015100000000   0.8329634200000000  0.4207557400000000  0.0611984900000000   0.1670365800000000  0.5792442600000001  0.0611984900000000   0.1670365800000000  0.9207557400000000  0.1888015100000000   0.3329634200000000  0.5792442600000001  0.6888015100000000   0.9207557400000000  0.6670365800000000  0.4388015100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 336.295700     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