# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/bc728b3c-dd5a-4a2b-89fb-9c096dc078ab/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 CsAg3S2 / C2/m (12) / materials id 561902](https://mdr.nims.go.jp/datasets/070aa179-4ae0-484b-8186-199c1002926e)

## 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>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  72</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </c></rc>    <rc><c>  48</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 Cs Ag S   1.0    15.7818912699999991    0.0000000000000000   -0.0008015300000000     0.0000000000000000    4.2346771399999996    0.0000000000000000    -3.4667563499999998    0.0000000000000000    8.2096514900000006 Cs Ag S   4  12   8Direct   0.3636114100000000  0.5000000000000000  0.9564662500000000   0.1363885900000000  0.0000000000000000  0.0435337500000000   0.8636114100000000  0.0000000000000000  0.9564662500000000   0.6363885899999999  0.5000000000000000  0.0435337500000000   0.4415586200000000  0.5000000000000000  0.5985445800000000   0.0584413800000000  0.0000000000000000  0.4014554200000000   0.0926859900000000  0.5000000000000000  0.6435188300000000   0.4073140100000000  0.0000000000000000  0.3564811700000000   0.3110316900000000  0.0000000000000000  0.5803549900000000   0.1889683100000000  0.5000000000000000  0.4196450100000000   0.9415586200000000  0.0000000000000000  0.5985445800000000   0.5584413800000000  0.5000000000000000  0.4014554200000000   0.5926859900000000  0.0000000000000000  0.6435188300000000   0.9073140100000000  0.5000000000000000  0.3564811700000000   0.8110316900000000  0.5000000000000000  0.5803549900000000   0.6889683099999999  0.0000000000000000  0.4196450100000000   0.1913574800000000  0.0000000000000000  0.6891861699999999   0.3086425200000000  0.5000000000000000  0.3108138300000000   0.4781113500000000  0.0000000000000000  0.7723033300000000   0.0218886500000000  0.5000000000000000  0.2276966700000000   0.6913574800000000  0.5000000000000000  0.6891861699999999   0.8086425200000000  0.0000000000000000  0.3108138300000000   0.9781113500000000  0.5000000000000000  0.7723033300000000   0.5218886500000000  0.0000000000000000  0.2276966700000000vasp-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