# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c2e25dfd-f983-46c3-b02e-23cccbaa6253/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 CsAgBr2 / Cmcm (63) / materials id 23454](https://mdr.nims.go.jp/datasets/deebf8ea-5101-4a00-bf96-022abc3bff83)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     1     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  72</c><c>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </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>  36</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 Br Ag Cs   1.0     4.5677268000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000   19.6384282100000007    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.7477197400000000 Br Ag Cs   8   4   4Direct   0.0000000000000000  0.0671081100000000  0.2500000000000000   0.5000000000000000  0.4328918900000000  0.7500000000000000   0.0000000000000000  0.2273722100000000  0.7500000000000000   0.5000000000000000  0.2726277900000000  0.2500000000000000   0.5000000000000000  0.5671081099999999  0.2500000000000000   0.0000000000000000  0.9328918900000001  0.7500000000000000   0.5000000000000000  0.7273722100000000  0.7500000000000000   0.0000000000000000  0.7726277900000000  0.2500000000000000   0.5000000000000000  0.3004456900000000  0.7500000000000000   0.0000000000000000  0.1995543100000000  0.2500000000000000   0.0000000000000000  0.8004456900000000  0.7500000000000000   0.5000000000000000  0.6995543100000000  0.2500000000000000   0.0000000000000000  0.4129543100000000  0.2500000000000000   0.5000000000000000  0.0870456900000000  0.7500000000000000   0.5000000000000000  0.9129543100000000  0.2500000000000000   0.0000000000000000  0.5870456900000001  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