# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/315aa17f-4dcd-4149-bce4-20ba09af6df8/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 BaErAgS3 / C2/m (12) / materials id 559025](https://mdr.nims.go.jp/datasets/4f1cc90a-f0fc-4c94-9b2a-f54dd83fc377)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     5     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>  24</c><c>Er</c><c>    167.26000000</c><c>      9.00000000</c><c>  PAW_PBE Er_3 06Sep2000                </c></rc>    <rc><c>  24</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  72</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 = 387.224500     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 = 387.224500     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 Er Ag S   1.0    17.2513676300000007    0.0000000000000000    0.1270120200000000     0.0000000000000000    3.9934173300000002    0.0000000000000000    -1.8445849500000000    0.0000000000000000    8.1808835099999992 Ba Er Ag S   4   4   4  12Direct   0.3645686900000000  0.5000000000000000  0.9269627800000000   0.1354313100000000  0.0000000000000000  0.0730372200000000   0.8645686900000000  0.0000000000000000  0.9269627800000000   0.6354313100000000  0.5000000000000000  0.0730372200000000   0.1634138400000000  0.0000000000000000  0.5813754900000000   0.3365861600000000  0.5000000000000000  0.4186245100000000   0.6634138400000000  0.5000000000000000  0.5813754900000000   0.8365861600000000  0.0000000000000000  0.4186245100000000   0.0243868600000000  0.5000000000000000  0.7102474300000000   0.4756131400000000  0.0000000000000000  0.2897525700000000   0.5243868600000000  0.0000000000000000  0.7102474300000000   0.9756131400000000  0.5000000000000000  0.2897525700000000   0.3249385400000000  0.0000000000000000  0.6290910000000001   0.1750614600000000  0.5000000000000000  0.3709090000000000   0.3227079500000000  0.0000000000000000  0.1966124400000000   0.1772920500000000  0.5000000000000000  0.8033875600000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.8249385400000000  0.5000000000000000  0.6290910000000001   0.6750614600000000  0.0000000000000000  0.3709090000000000   0.8227079500000000  0.5000000000000000  0.1966124400000000   0.6772920499999999  0.0000000000000000  0.8033875600000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 387.224500     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     5     2 0.000 0.000 0.000