# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/89b17812-4d97-4298-a4e5-fb9df2878b9a/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 Rb3Mo2Br9 / P6_3/mmc (194) / materials id 29459](https://mdr.nims.go.jp/datasets/5bb5078f-34c9-4907-81ba-ac1f498873ff)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 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>  24</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </c></rc>    <rc><c>  16</c><c>Mo</c><c>     95.94000000</c><c>     12.00000000</c><c>  PAW_PBE Mo_pv 04Feb2005               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 291.959200     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 = 291.959200     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 Rb Mo   1.0     7.6347653800000002    0.0000000000000000    0.0000000000000000    -3.8173826900000001    6.6119007800000000    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.2082626099999985 Br Rb Mo  18   6   4Direct   0.8250497300000000  0.1749502700000000  0.5962640299999999   0.3499005400000000  0.1749502700000000  0.5962640299999999   0.8250497300000000  0.6500994600000001  0.5962640299999999   0.1749502700000000  0.3499005400000000  0.0962640300000000   0.6500994600000001  0.8250497300000000  0.4037359700000000   0.1749502700000000  0.8250497300000000  0.0962640300000000   0.6500994600000001  0.8250497300000000  0.0962640300000000   0.8250497300000000  0.1749502700000000  0.9037359700000001   0.8250497300000000  0.6500994600000001  0.9037359700000001   0.1749502700000000  0.3499005400000000  0.4037359700000000   0.0195844200000000  0.5097921999999999  0.7500000000000000   0.5097921999999999  0.4902078000000000  0.2500000000000000   0.5097921999999999  0.0195844200000000  0.2500000000000000   0.4902078000000000  0.9804155800000000  0.7500000000000000   0.4902078000000000  0.5097921999999999  0.7500000000000000   0.9804155800000000  0.4902078000000000  0.2500000000000000   0.3499005400000000  0.1749502700000000  0.9037359700000001   0.1749502700000000  0.8250497300000000  0.4037359700000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9309830100000001   0.6666666700000000  0.3333333300000000  0.4309830100000000   0.3333333300000000  0.6666666700000000  0.5690169899999999   0.6666666700000000  0.3333333300000000  0.0690169900000000   0.3333333300000000  0.6666666700000000  0.1816683700000000   0.6666666700000000  0.3333333300000000  0.6816683700000000   0.6666666700000000  0.3333333300000000  0.8183316300000000   0.3333333300000000  0.6666666700000000  0.3183316300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 291.959200     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     3     3     1 0.000 0.000 0.000