# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5d68de02-4ace-4d55-83f4-d5999222baed/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 GaAgS2 / Cc (9) / materials id 556916](https://mdr.nims.go.jp/datasets/701e0b46-0a0b-42a5-aacf-f31a62713fec)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  64</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 Ga Ag S   1.0     7.9890853100000001    0.0000000000000000   -0.0630592500000000     0.0000000000000000    7.9894056600000001    0.0000000000000000    -3.9524879600000000    0.0000000000000000    5.2571792300000002 Ga Ag S   4   4   8Direct   0.5055385200000000  0.1249695000000000  0.9937315200000000   0.5055385200000000  0.8750305000000000  0.4937315200000000   0.0055385200000000  0.6249695000000000  0.9937315200000000   0.0055385200000000  0.3750305000000000  0.4937315200000000   0.5054218800000000  0.6247946500000000  0.9937642200000000   0.5054218800000000  0.3752053500000000  0.4937642200000000   0.0054218800000000  0.1247946500000000  0.9937642200000000   0.0054218800000000  0.8752053500000000  0.4937642200000000   0.6142514700000000  0.1088783000000000  0.7436180700000000   0.1467881300000000  0.8587077300000000  0.2438861900000000   0.6142514700000000  0.8911217000000000  0.2436180700000000   0.1467881300000000  0.1412922700000000  0.7438861900000000   0.1142514700000000  0.6088783000000000  0.7436180700000000   0.6467881300000000  0.3587077300000000  0.2438861900000000   0.1142514700000000  0.3911217000000000  0.2436180700000000   0.6467881300000000  0.6412922700000000  0.7438861900000000vasp-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     3     2     4 0.000 0.000 0.000