# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1347d5bf-91ce-4fc0-9ae4-31b51256bbc3/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 RbNb4Cl11 / Pmma (51) / materials id 30107](https://mdr.nims.go.jp/datasets/03dac519-9ac0-4b16-b17b-58cfc9aa7682)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  88</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 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>    <rc><c>  32</c><c>Nb</c><c>     92.00000000</c><c>     11.00000000</c><c>  PAW_PBE Nb_pv 08Apr2002               </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 341.213600     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 Cl Rb Nb   1.0    16.0294273599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    6.9024337700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    6.7214086100000001 Cl Rb Nb  22   2   8Direct   0.7500000000000000  0.7650519300000000  0.5171402700000001   0.7500000000000000  0.2349480700000000  0.5171402700000001   0.2500000000000000  0.7650519300000000  0.4828597300000000   0.2500000000000000  0.2349480700000000  0.4828597300000000   0.7500000000000000  0.0000000000000000  0.0919122300000000   0.2500000000000000  0.0000000000000000  0.9080877700000000   0.0842629900000000  0.5000000000000000  0.3623162200000000   0.4157370100000000  0.5000000000000000  0.3623162200000000   0.9157370100000000  0.5000000000000000  0.6376837799999999   0.5842629900000000  0.5000000000000000  0.6376837799999999   0.4147951200000000  0.0000000000000000  0.2866458000000000   0.0852048800000000  0.0000000000000000  0.2866458000000000   0.5852048800000000  0.0000000000000000  0.7133541999999999   0.9147951200000000  0.0000000000000000  0.7133541999999999   0.4212126700000000  0.7463547200000000  0.8164018000000000   0.0787873300000000  0.2536452800000000  0.8164018000000000   0.5787873299999999  0.7463547200000000  0.1835982000000000   0.9212126700000000  0.2536452800000000  0.1835982000000000   0.5787873299999999  0.2536452800000000  0.1835982000000000   0.9212126700000000  0.7463547200000000  0.1835982000000000   0.4212126700000000  0.2536452800000000  0.8164018000000000   0.0787873300000000  0.7463547200000000  0.8164018000000000   0.7500000000000000  0.5000000000000000  0.9920250200000000   0.2500000000000000  0.5000000000000000  0.0079749800000000   0.0000000000000000  0.7840102000000000  0.5000000000000000   0.5000000000000000  0.2159898000000000  0.5000000000000000   0.0000000000000000  0.2159898000000000  0.5000000000000000   0.5000000000000000  0.7840102000000000  0.5000000000000000   0.8577455500000000  0.0000000000000000  0.3783575100000000   0.6422544500000000  0.0000000000000000  0.3783575100000000   0.1422544500000000  0.0000000000000000  0.6216424899999999   0.3577455500000000  0.0000000000000000  0.6216424899999999vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 341.213600     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     1     3     3 0.000 0.000 0.000