# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/636a94da-b407-4e62-8099-7b9c994fe538/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 CsAgCl2 / Cmcm (63) / materials id 542772](https://mdr.nims.go.jp/datasets/bfc5be88-faa3-4564-84a6-823142e63060)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     1     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>Cs</c><c>    132.90000000</c><c>      9.00000000</c><c>  PAW_PBE Cs_sv 08Apr2002               </c></rc>    <rc><c>  36</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>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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 Cl   1.0     4.3568261100000001    0.0000000000000000    0.0000000000000000     0.0000000000000000   18.8425023200000012    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.5252596100000000 Cs Ag Cl   4   4   8Direct   0.5000000000000000  0.5860505600000000  0.2500000000000000   0.0000000000000000  0.9139494400000000  0.7500000000000000   0.0000000000000000  0.0860505600000000  0.2500000000000000   0.5000000000000000  0.4139494400000000  0.7500000000000000   0.5000000000000000  0.8009518500000000  0.2500000000000000   0.0000000000000000  0.6990481500000000  0.7500000000000000   0.0000000000000000  0.3009518500000000  0.2500000000000000   0.5000000000000000  0.1990481500000000  0.7500000000000000   0.0000000000000000  0.7273289400000000  0.2500000000000000   0.5000000000000000  0.7726710600000000  0.7500000000000000   0.5000000000000000  0.9325117100000000  0.2500000000000000   0.0000000000000000  0.5674882900000000  0.7500000000000000   0.5000000000000000  0.2273289400000000  0.2500000000000000   0.0000000000000000  0.2726710600000000  0.7500000000000000   0.0000000000000000  0.4325117100000000  0.2500000000000000   0.5000000000000000  0.0674882900000000  0.7500000000000000vasp-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     4     1     3 0.000 0.000 0.000