# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e32bb901-4415-4bac-9698-4453d465d841/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 Rb2NaTmCl6 / Fm-3m (225) / materials id 567498](https://mdr.nims.go.jp/datasets/9e690953-4fc4-4e67-bb9e-93f185c35b9d)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   4</c><c>Na</c><c>     22.99000000</c><c>      7.00000000</c><c>  PAW_PBE Na_pv 19Sep2006               </c></rc>    <rc><c>   4</c><c>Tm</c><c>    168.93000000</c><c>      9.00000000</c><c>  PAW_PBE Tm_3 20Jan2003                </c></rc>    <rc><c>  24</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 = 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 Rb Na Tm Cl   1.0    10.5131349200000006    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5131349200000006    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5131349200000006 Rb Na Tm Cl   8   4   4  24Direct   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  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.7436664500000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.7563335500000000  0.5000000000000000   0.7563335500000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2436664500000000   0.5000000000000000  0.5000000000000000  0.2563335500000000   0.5000000000000000  0.7436664500000000  0.5000000000000000   0.7436664500000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.2563335500000000  0.0000000000000000   0.7563335500000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7436664500000000   0.5000000000000000  0.0000000000000000  0.7563335500000000   0.5000000000000000  0.2436664500000000  0.0000000000000000   0.2436664500000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.7563335500000000  0.0000000000000000   0.2563335500000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7436664500000000   0.0000000000000000  0.5000000000000000  0.7563335500000000   0.0000000000000000  0.7436664500000000  0.0000000000000000   0.2436664500000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2563335500000000  0.5000000000000000   0.2563335500000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2436664500000000   0.0000000000000000  0.0000000000000000  0.2563335500000000   0.0000000000000000  0.2436664500000000  0.5000000000000000vasp-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     2     2     2 0.000 0.000 0.000