# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1baa0738-998f-4a1e-b9de-e18b79422c71/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 Rb3NaBe2F8 / P-3m1 (164) / materials id 13630](https://mdr.nims.go.jp/datasets/5be4ba7f-0b5a-425c-b050-d22648f9ea0e)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     4     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  16</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  64</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Be F Na Rb   1.0     5.7537961500000003    0.0000000000000000    0.0000000000000000    -2.8768980800000001    4.9829336399999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    7.4821158199999998 Be F Na Rb   2   8   1   3Direct   0.3333333300000000  0.6666666700000000  0.2595869800000000   0.6666666700000000  0.3333333300000000  0.7404130200000000   0.3715367700000000  0.1857683900000000  0.8175803500000001   0.6284632299999999  0.8142316100000000  0.1824196500000000   0.8142316100000000  0.6284632299999999  0.8175803500000001   0.8142316100000000  0.1857683900000000  0.8175803500000001   0.3333333300000000  0.6666666700000000  0.4628911300000000   0.6666666700000000  0.3333333300000000  0.5371088700000000   0.1857683900000000  0.3715367700000000  0.1824196500000000   0.1857683900000000  0.8142316100000000  0.1824196500000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.3333333300000000  0.6666666700000000  0.8236826100000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.1763173900000000vasp-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     4     4     3 0.000 0.000 0.000