# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1636ef3e-494a-4c60-b420-9a91e0fd9dd8/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 RbMgCl3 / P6_3/mmc (194) / materials id 662499](https://mdr.nims.go.jp/datasets/1105fdf5-6fa9-4586-a6a8-229723116d5a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</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>Mg</c><c>     24.30500000</c><c>      8.00000000</c><c>  PAW_PBE Mg_pv 13Apr2007               </c></rc>    <rc><c>  72</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 525.107700     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 = 525.107700     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 Rb Mg Cl   1.0     7.0602422699999998    0.0000000000000000    0.0000000000000000    -3.5301211399999999    6.1143491599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   17.5355797399999993 Rb Mg Cl   6   6  18Direct   0.6666666700000000  0.3333333300000000  0.4136614700000000   0.6666666700000000  0.3333333300000000  0.0863385300000000   0.3333333300000000  0.6666666700000000  0.5863385300000000   0.0000000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2500000000000000   0.3333333300000000  0.6666666700000000  0.9136614700000000   0.3333333300000000  0.6666666700000000  0.3390832700000000   0.6666666700000000  0.3333333300000000  0.6609167300000001   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.3333333300000000  0.6666666700000000  0.1609167300000000   0.6666666700000000  0.3333333300000000  0.8390832699999999   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8340167300000000  0.6680334700000000  0.5817740300000001   0.5071379499999999  0.4928620500000000  0.7500000000000000   0.3319665300000000  0.1659832700000000  0.5817740300000001   0.5071379499999999  0.0142759000000000  0.7500000000000000   0.6680334700000000  0.8340167300000000  0.0817740300000000   0.8340167300000000  0.6680334700000000  0.9182259699999999   0.3319665300000000  0.1659832700000000  0.9182259699999999   0.1659832700000000  0.8340167300000000  0.4182259700000000   0.1659832700000000  0.3319665300000000  0.4182259700000000   0.8340167300000000  0.1659832700000000  0.9182259699999999   0.1659832700000000  0.8340167300000000  0.0817740300000000   0.1659832700000000  0.3319665300000000  0.0817740300000000   0.6680334700000000  0.8340167300000000  0.4182259700000000   0.4928620500000000  0.5071379499999999  0.2500000000000000   0.8340167300000000  0.1659832700000000  0.5817740300000001   0.9857241000000000  0.4928620500000000  0.7500000000000000   0.4928620500000000  0.9857241000000000  0.2500000000000000   0.0142759000000000  0.5071379499999999  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 525.107700     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     3     3     1 0.000 0.000 0.000