# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/7ce9eebd-e6b8-4c3c-bb91-c1a436bc291f/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 AgI / P6_3mc (186) / materials id 580941](https://mdr.nims.go.jp/datasets/5c784506-fa03-4e63-b499-3c4d8d52f8dd)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>  72</c><c>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 Ag I   1.0     4.3951506000000000    0.0000000000000000    0.0000000000000000    -2.1975753000000000    3.8063120800000001    0.0000000000000000     0.0000000000000000    0.0000000000000000   14.5587917299999994 Ag I   4   4Direct   0.0000000000000000  0.0000000000000000  0.3226905000000000   0.3333333300000000  0.6666666700000000  0.4274530100000000   0.6666666700000000  0.3333333300000000  0.9274530100000000   0.0000000000000000  0.0000000000000000  0.8226905000000000   0.0000000000000000  0.0000000000000000  0.0168939400000000   0.3333333300000000  0.6666666700000000  0.2329625400000000   0.6666666700000000  0.3333333300000000  0.7329625399999999   0.0000000000000000  0.0000000000000000  0.5168939400000000vasp-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     5     5     1 0.000 0.000 0.000