# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/25e6487c-4765-4cf5-8d0a-cb01b07bf281/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 Cs2AgI3 / Pnma (62) / materials id 540881](https://mdr.nims.go.jp/datasets/fd7dd832-66b6-4628-8bbc-05afd0d868da)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     1     4     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>    <rc><c>  48</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 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 Cs   1.0    14.4435813999999993    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.8753539200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000   15.0890502899999994 Ag I Cs   4  12   8Direct   0.2565045600000000  0.7500000000000000  0.1921574400000000   0.7434954400000000  0.2500000000000000  0.8078425600000000   0.7565045600000000  0.7500000000000000  0.3078425600000000   0.2434954400000000  0.2500000000000000  0.6921574400000000   0.1333898800000000  0.7500000000000000  0.0486217100000000   0.8666101200000000  0.2500000000000000  0.9513782900000000   0.6333898800000000  0.7500000000000000  0.4513782900000000   0.3666101200000000  0.2500000000000000  0.5486217099999999   0.4419357200000000  0.7500000000000000  0.1367179000000000   0.5580642800000000  0.2500000000000000  0.8632820999999999   0.9419357200000000  0.7500000000000000  0.3632821000000000   0.0580642800000000  0.2500000000000000  0.6367179000000001   0.2750749900000000  0.7500000000000000  0.7860166100000000   0.7249250100000000  0.2500000000000000  0.2139833900000000   0.7750749900000000  0.7500000000000000  0.7139833900000000   0.2249250100000000  0.2500000000000000  0.2860166100000000   0.1772644800000000  0.7500000000000000  0.4813969100000000   0.8227355199999999  0.2500000000000000  0.5186030900000000   0.6772644800000001  0.7500000000000000  0.0186030900000000   0.3227355200000000  0.2500000000000000  0.9813969100000000   0.5129850100000000  0.7500000000000000  0.6767190400000000   0.4870149900000000  0.2500000000000000  0.3232809600000000   0.0129850100000000  0.7500000000000000  0.8232809600000000   0.9870149900000000  0.2500000000000000  0.1767190400000000vasp-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     4     1 0.000 0.000 0.000