# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e1f509c4-1b08-405c-a313-c7397b0c6b40/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 Na3AgS2 / Ibam (72) / materials id 9634](https://mdr.nims.go.jp/datasets/76c2f3ca-6eef-4712-a869-150fd0f7b9a4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>  32</c><c>S </c><c>     32.06600000</c><c>      6.00000000</c><c>  PAW_PBE S 06Sep2000                   </c></rc>    <rc><c>  16</c><c>Ag</c><c>    107.86800000</c><c>     17.00000000</c><c>  PAW_PBE Ag_pv 09Dec2005               </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 Na S Ag   1.0     6.3413284399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   12.4121115799999995    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.8847063999999998 Na S Ag  12   8   4Direct   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.2678664700000000  0.2500000000000000   0.0000000000000000  0.2321335300000000  0.7500000000000000   0.0000000000000000  0.2321335300000000  0.2500000000000000   0.5000000000000000  0.2678664700000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.7678664700000000  0.7500000000000000   0.5000000000000000  0.7321335300000000  0.2500000000000000   0.5000000000000000  0.7321335300000000  0.7500000000000000   0.0000000000000000  0.7678664700000000  0.2500000000000000   0.7695411400000001  0.3691746100000000  0.5000000000000000   0.2695411400000000  0.1308253900000000  0.5000000000000000   0.2304588600000000  0.3691746100000000  0.0000000000000000   0.7304588599999999  0.1308253900000000  0.0000000000000000   0.2695411400000000  0.8691746100000000  0.0000000000000000   0.7695411400000001  0.6308253900000000  0.0000000000000000   0.7304588599999999  0.8691746100000000  0.5000000000000000   0.2304588600000000  0.6308253900000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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     3 0.000 0.000 0.000