# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c32d4228-d18c-4165-8b26-2deb23aa9769/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 Rb(BH)6 / Fm-3 (202) / materials id 24123](https://mdr.nims.go.jp/datasets/7d5bca27-2b40-444c-9275-f17097fae9ba)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>H </c><c>      1.00000000</c><c>      1.00000000</c><c>  PAW_PBE H 15Jun2001                   </c></rc>    <rc><c>  48</c><c>B </c><c>     10.81100000</c><c>      3.00000000</c><c>  PAW_PBE B 06Sep2000                   </c></rc>    <rc><c>   8</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 = 414.198200     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 H B Rb   1.0    10.7097811299999996    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.7097811299999996    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.7097811299999996 H B Rb  48  48   8Direct   0.5000000000000000  0.8592945200000000  0.7691261200000000   0.0000000000000000  0.6407054800000000  0.7691261200000000   0.8592945200000000  0.7691261200000000  0.5000000000000000   0.2691261200000000  0.5000000000000000  0.3592945200000000   0.6407054800000000  0.7308738800000000  0.5000000000000000   0.3592945200000000  0.7308738800000000  0.5000000000000000   0.7308738800000000  0.5000000000000000  0.3592945200000000   0.7308738800000000  0.5000000000000000  0.6407054800000000   0.1407054800000000  0.7691261200000000  0.5000000000000000   0.5000000000000000  0.8592945200000000  0.2308738800000000   0.0000000000000000  0.6407054800000000  0.2308738800000000   0.2691261200000000  0.5000000000000000  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0.9174585000000000  0.6340698499999999  0.0000000000000000   0.1340698500000000  0.5000000000000000  0.9174585000000000   0.1340698500000000  0.5000000000000000  0.0825415000000000   0.5825415000000000  0.8659301500000001  0.0000000000000000   0.0000000000000000  0.9174585000000000  0.6340698499999999   0.5000000000000000  0.5825415000000000  0.6340698499999999   0.8659301500000001  0.5000000000000000  0.0825415000000000   0.5000000000000000  0.0825415000000000  0.8659301500000001   0.0000000000000000  0.4174585000000000  0.8659301500000001   0.4174585000000000  0.3659301500000000  0.5000000000000000   0.8659301500000001  0.0000000000000000  0.4174585000000000   0.0825415000000000  0.1340698500000000  0.5000000000000000   0.9174585000000000  0.1340698500000000  0.5000000000000000   0.1340698500000000  0.0000000000000000  0.4174585000000000   0.1340698500000000  0.0000000000000000  0.5825415000000000   0.5825415000000000  0.3659301500000000  0.5000000000000000   0.0000000000000000  0.4174585000000000  0.1340698500000000   0.5000000000000000  0.0825415000000000  0.1340698500000000   0.8659301500000001  0.0000000000000000  0.5825415000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 414.198200     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