# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/043edcf4-e5a4-44e2-960b-fb2c8a6ff1e9/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 Rb6Br4O / R-3c (167) / materials id 30005](https://mdr.nims.go.jp/datasets/f0d23a83-3bd8-47af-9e5a-d1db04df6294)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 06Sep2000                  </c></rc>    <rc><c>   6</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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/POSCAR-unitcell Rb Br O   1.0    13.0415654900000000    0.0000000000000000    0.0000000000000000    -6.5207827399999996   11.2943270200000008    0.0000000000000000     0.0000000000000000    0.0000000000000000   16.4837539100000008 Rb Br O  36  24   6Direct   0.1515302400000000  0.6396915800000000  0.0703757400000000   0.3603084200000000  0.5118386700000002  0.0703757400000000   0.4881613300000000  0.8484697600000000  0.0703757400000000   0.8451720000000000  0.0269750900000000  0.0962909300000000   0.9730249100000000  0.8181969000000000  0.0962909300000000   0.1818031000000000  0.1548280000000000  0.0962909300000000   0.5151364300000000  0.6936417500000001  0.2629575900000000   0.3063582500000000  0.8214946700000000  0.2629575900000000   0.1785053300000000  0.4848635700000000  0.2629575900000000   0.8214946700000000  0.3063582500000000  0.2370424100000000   0.6936417500000001  0.5151364300000000  0.2370424100000000   0.4848635700000000  0.1785053300000000  0.2370424100000000   0.8181969000000000  0.9730249100000000  0.4037090700000000   0.0269750900000000  0.8451720000000000  0.4037090700000000   0.1548280000000000  0.1818031000000000  0.4037090700000000   0.5118386700000002  0.3603084200000000  0.4296242600000000   0.6396915800000000  0.1515302400000000  0.4296242600000000   0.8484697600000000  0.4881613300000000  0.4296242600000000   0.1818031000000000  0.0269750900000000  0.5962909300000000   0.9730249100000000  0.1548280000000000  0.5962909300000000   0.8451720000000000  0.8181969000000000  0.5962909300000000   0.4881613300000000  0.6396915800000000  0.5703757400000000   0.3603084200000000  0.8484697600000000  0.5703757400000000   0.1515302400000000  0.5118386700000002  0.5703757400000000   0.4848635700000000  0.3063582500000000  0.7370424099999999   0.6936417500000001  0.1785053300000000  0.7370424099999999   0.8214946700000000  0.5151364300000000  0.7370424099999999   0.1785053300000000  0.6936417500000001  0.7629575900000000   0.3063582500000000  0.4848635700000000  0.7629575900000000   0.5151364300000000  0.8214946700000000  0.7629575900000000   0.8484697600000000  0.3603084200000000  0.9296242600000000   0.6396915800000000  0.4881613300000000  0.9296242600000000   0.5118386700000002  0.1515302400000000  0.9296242600000000   0.1548280000000000  0.9730249100000000  0.9037090700000000   0.0269750900000000  0.1818031000000000  0.9037090700000000   0.8181969000000000  0.8451720000000000  0.9037090700000000   0.6260237700000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.6260237700000000  0.2500000000000000   0.3739762300000000  0.3739762300000000  0.2500000000000000   0.0406428900000000  0.3333333300000000  0.0833333300000000   0.6666666700000000  0.7073095600000000  0.0833333300000000   0.2926904400000000  0.9593571100000000  0.0833333300000000   0.3333333300000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.6666666700000000  0.4166666700000000   0.2926904400000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.9593571100000000  0.5833333300000000   0.0406428900000000  0.7073095600000000  0.5833333300000000   0.7073095600000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.0406428900000000  0.4166666700000000   0.9593571100000000  0.2926904400000000  0.4166666700000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.9593571100000000  0.6666666700000000  0.9166666700000000   0.3333333300000000  0.2926904400000000  0.9166666700000000   0.7073095600000000  0.0406428900000000  0.9166666700000000   0.3739762300000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.3739762300000000  0.7500000000000000   0.6260237700000000  0.6260237700000000  0.7500000000000000   0.6666666700000000  0.3333333300000000  0.5833333300000000   0.6666666700000000  0.3333333300000000  0.0833333300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.1666666700000000   0.6666666700000000  0.3333333300000000  0.3333333300000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.6666666700000000   0.6666666700000000  0.3333333300000000  0.8333333300000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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     2     1 0.000 0.000 0.000