# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/4408a1b5-e0a0-4521-a1c8-944676522805/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 Rb2AgI3 / Pnma (62) / materials id 23399](https://mdr.nims.go.jp/datasets/a585051a-b4f2-4ba2-b1d9-1e28a24d5085)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     2     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  24</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 Rb Ag I   1.0    10.1701389899999999    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8350461300000003    0.0000000000000000     0.0000000000000000    0.0000000000000000   19.7909776800000010 Rb Ag I   8   4  12Direct   0.9206894200000000  0.7500000000000000  0.7891907000000000   0.0793105800000000  0.2500000000000000  0.2108093000000000   0.4206894200000000  0.7500000000000000  0.7108093000000000   0.5793105800000000  0.2500000000000000  0.2891907000000000   0.2429869200000000  0.7500000000000000  0.4578890700000000   0.7570130800000000  0.2500000000000000  0.5421109300000000   0.7429869200000000  0.7500000000000000  0.0421109300000000   0.2570130800000000  0.2500000000000000  0.9578890700000000   0.3597332700000000  0.7500000000000000  0.1364536700000000   0.6402667300000000  0.2500000000000000  0.8635463300000000   0.8597332700000000  0.7500000000000000  0.3635463300000000   0.1402667300000000  0.2500000000000000  0.6364536700000001   0.3125614700000000  0.7500000000000000  0.2764668200000000   0.6874385300000000  0.2500000000000000  0.7235331800000000   0.8125614700000000  0.7500000000000000  0.2235331800000000   0.1874385300000000  0.2500000000000000  0.7764668200000000   0.1168051000000000  0.7500000000000000  0.0700599800000000   0.8831949000000000  0.2500000000000000  0.9299400200000000   0.6168051000000000  0.7500000000000000  0.4299400200000000   0.3831949000000000  0.2500000000000000  0.5700599800000000   0.0075413000000000  0.7500000000000000  0.6030820600000000   0.9924587000000000  0.2500000000000000  0.3969179400000000   0.5075413000000000  0.7500000000000000  0.8969179400000000   0.4924587000000000  0.2500000000000000  0.1030820600000000vasp-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     2     4     1 0.000 0.000 0.000