# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b5c8ebc8-ef48-464d-9677-64ee0f0a11ae/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 RbBO2 / R-3c (167) / materials id 31358](https://mdr.nims.go.jp/datasets/ee513410-add2-4c7d-8097-2e947b091d10)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  36</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  36</c><c>Rb</c><c>     85.46800000</c><c>      7.00000000</c><c>  PAW_PBE Rb_pv 06Sep2000               </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 B O Rb   1.0    13.1809882399999996    0.0000000000000000    0.0000000000000000    -6.5904941199999998   11.4150706599999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.7871396099999997 B O Rb  18  36  18Direct   0.3333333300000000  0.5566206499999999  0.4166666700000000   0.5566206499999999  0.3333333300000000  0.0833333300000000   0.1100460100000000  0.1100460100000000  0.7500000000000000   0.3333333300000000  0.7767126799999999  0.9166666700000000   0.1100460100000000  0.0000000000000000  0.2500000000000000   0.5566206499999999  0.2232873200000000  0.5833333300000000   0.0000000000000000  0.8899539900000000  0.7500000000000000   0.2232873200000000  0.6666666700000000  0.4166666700000000   0.7767126799999999  0.4433793500000000  0.0833333300000000   0.0000000000000000  0.1100460100000000  0.2500000000000000   0.7767126799999999  0.3333333300000000  0.5833333300000000   0.2232873200000000  0.5566206499999999  0.9166666700000000   0.6666666700000000  0.2232873200000000  0.0833333300000000   0.8899539900000000  0.0000000000000000  0.7500000000000000   0.4433793500000000  0.7767126799999999  0.4166666700000000   0.6666666700000000  0.4433793500000000  0.5833333300000000   0.4433793500000000  0.6666666700000000  0.9166666700000000   0.8899539900000000  0.8899539900000000  0.2500000000000000   0.4561479600000000  0.1228146200000000  0.5833333300000000   0.2105187100000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.8771853800000000  0.9166666700000000   0.2105187100000000  0.2105187100000000  0.7500000000000000   0.4561479600000000  0.3333333300000000  0.0833333300000000   0.3333333300000000  0.4561479600000000  0.4166666700000000   0.3333333300000000  0.5614335400000000  0.9166666700000000   0.1052331300000000  0.1052331300000000  0.2500000000000000   0.5614335400000000  0.3333333300000000  0.5833333300000000   0.3333333300000000  0.7718998000000000  0.4166666700000000   0.5614335400000000  0.2281002000000000  0.0833333300000000   0.1052331300000000  0.0000000000000000  0.7500000000000000   0.1228146200000000  0.4561479600000000  0.9166666700000000   0.8771853800000000  0.3333333300000000  0.5833333300000000   0.0000000000000000  0.2105187100000000  0.2500000000000000   0.8771853800000000  0.5438520400000000  0.0833333300000000   0.1228146200000000  0.6666666700000000  0.4166666700000000   0.0000000000000000  0.7894812900000000  0.7500000000000000   0.0000000000000000  0.8947668700000000  0.2500000000000000   0.7718998000000000  0.4385664600000000  0.5833333300000000   0.2281002000000000  0.6666666700000000  0.9166666700000000   0.0000000000000000  0.1052331300000000  0.7500000000000000   0.2281002000000000  0.5614335400000000  0.4166666700000000   0.7718998000000000  0.3333333300000000  0.0833333300000000   0.7894812900000000  0.7894812900000000  0.2500000000000000   0.5438520400000000  0.6666666700000000  0.9166666700000000   0.6666666700000000  0.5438520400000000  0.5833333300000000   0.5438520400000000  0.8771853800000000  0.4166666700000000   0.7894812900000000  0.0000000000000000  0.7500000000000000   0.6666666700000000  0.1228146200000000  0.0833333300000000   0.6666666700000000  0.2281002000000000  0.5833333300000000   0.4385664600000000  0.7718998000000000  0.9166666700000000   0.8947668700000000  0.0000000000000000  0.2500000000000000   0.6666666700000000  0.4385664600000000  0.0833333300000000   0.8947668700000000  0.8947668700000000  0.7500000000000000   0.4385664600000000  0.6666666700000000  0.4166666700000000   0.3333333300000000  0.2274649200000000  0.4166666700000000   0.2274649200000000  0.3333333300000000  0.0833333300000000   0.4392017500000000  0.4392017500000000  0.7500000000000000   0.3333333300000000  0.1058684100000000  0.9166666700000000   0.4392017500000000  0.0000000000000000  0.2500000000000000   0.2274649200000000  0.8941315900000000  0.5833333300000000   0.0000000000000000  0.5607982499999999  0.7500000000000000   0.8941315900000000  0.6666666700000000  0.4166666700000000   0.1058684100000000  0.7725350800000000  0.0833333300000000   0.0000000000000000  0.4392017500000000  0.2500000000000000   0.1058684100000000  0.3333333300000000  0.5833333300000000   0.8941315900000000  0.2274649200000000  0.9166666700000000   0.6666666700000000  0.8941315900000000  0.0833333300000000   0.5607982499999999  0.0000000000000000  0.7500000000000000   0.7725350800000000  0.1058684100000000  0.4166666700000000   0.6666666700000000  0.7725350800000000  0.5833333300000000   0.7725350800000000  0.6666666700000000  0.9166666700000000   0.5607982499999999  0.5607982499999999  0.2500000000000000vasp-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     2 0.000 0.000 0.000