# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/0bd26ab9-10de-4ac3-a5a2-5ead1bf59388/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 Ba2LaAg5S6 / C2/m (12) / materials id 553874](https://mdr.nims.go.jp/datasets/84a2bf00-b5aa-474d-a10a-87e02ef217b7)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     2 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>  12</c><c>Ba</c><c>    137.32700000</c><c>     10.00000000</c><c>  PAW_PBE Ba_sv 06Sep2000               </c></rc>    <rc><c>   6</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>    <rc><c>  30</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  36</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 La Ag S   1.0    13.7353156199999997    0.0000000000000000    0.1509695800000000     0.0000000000000000    4.2200035500000004    0.0000000000000000    -0.8724770500000000    0.0000000000000000   10.9880575999999994 Ba La Ag S   4   2  10  12Direct   0.2488425000000000  0.0000000000000000  0.7111841100000000   0.2511575000000000  0.5000000000000000  0.2888158900000000   0.7488425000000001  0.5000000000000000  0.7111841100000000   0.7511575000000000  0.0000000000000000  0.2888158900000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.3565603300000000  0.0000000000000000  0.0337091600000000   0.1434396700000000  0.5000000000000000  0.9662908400000000   0.4779616300000000  0.5000000000000000  0.7427902900000001   0.0220383700000000  0.0000000000000000  0.2572097100000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8565603300000000  0.5000000000000000  0.0337091600000000   0.6434396700000000  0.0000000000000000  0.9662908400000000   0.9779616300000000  0.0000000000000000  0.7427902900000001   0.5220383700000000  0.5000000000000000  0.2572097100000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0821572300000000  0.5000000000000000  0.7456832600000001   0.3403925100000000  0.5000000000000000  0.9011005100000000   0.1596074900000000  0.0000000000000000  0.0988994900000000   0.4178427700000000  0.0000000000000000  0.2543167400000000   0.1342169300000000  0.0000000000000000  0.4490296000000000   0.3657830700000000  0.5000000000000000  0.5509704000000000   0.5821572300000000  0.0000000000000000  0.7456832600000001   0.8403925100000000  0.0000000000000000  0.9011005100000000   0.6596074900000000  0.5000000000000000  0.0988994900000000   0.9178427700000000  0.5000000000000000  0.2543167400000000   0.6342169300000000  0.5000000000000000  0.4490296000000000   0.8657830700000000  0.0000000000000000  0.5509704000000000vasp-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