# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/3895968b-405b-483b-86cd-5bffa195e001/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 Rb2AgBr3 / Pnma (62) / materials id 567714](https://mdr.nims.go.jp/datasets/ae63ff36-be5a-48e2-b429-ff28ff4c0464)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Rb Ag Br   1.0     9.5325622800000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    4.6019278600000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   18.5329272899999999 Rb Ag Br   8   4  12Direct   0.4218245600000000  0.7500000000000000  0.7874735600000000   0.7504999100000000  0.7500000000000000  0.4583597800000000   0.9218245600000000  0.7500000000000000  0.7125264400000000   0.0781754400000000  0.2500000000000000  0.2874735600000000   0.2495000900000000  0.2500000000000000  0.5416402200000000   0.2504999100000000  0.7500000000000000  0.0416402200000000   0.7495000900000000  0.2500000000000000  0.9583597800000000   0.5781754400000000  0.2500000000000000  0.2125264400000000   0.6313082300000000  0.2500000000000000  0.6347153600000000   0.8686917700000000  0.7500000000000000  0.1347153600000000   0.3686917700000000  0.7500000000000000  0.3652846400000000   0.1313082300000000  0.2500000000000000  0.8652846400000000   0.6181050900000000  0.7500000000000000  0.0719349300000000   0.6864724700000000  0.2500000000000000  0.7757774000000000   0.8818949100000000  0.2500000000000000  0.5719349300000001   0.4986282100000000  0.2500000000000000  0.3996619500000000   0.0013717900000000  0.7500000000000000  0.8996619500000000   0.8135275300000000  0.7500000000000000  0.2757774000000000   0.9986282100000000  0.2500000000000000  0.1003380500000000   0.5013717900000000  0.7500000000000000  0.6003380500000000   0.3818949100000000  0.2500000000000000  0.9280650700000000   0.1864724700000000  0.2500000000000000  0.7242226000000000   0.1181050900000000  0.7500000000000000  0.4280650700000000   0.3135275300000000  0.7500000000000000  0.2242226000000000vasp-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