# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/cec0b47e-c11c-45b1-996c-19d96468a409/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 Rb2NaTlCl6 / Fm-3m (225) / materials id 989563](https://mdr.nims.go.jp/datasets/4ee1f744-88bd-40b3-8d99-76942d2d3825)

## 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>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </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 Tl Cl   1.0    10.5213945199999994    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.5213945199999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5213945199999994 Rb Na Tl Cl   8   4   4  24Direct   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.7555164400000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2444835600000000   0.5000000000000000  0.5000000000000000  0.7555164400000001   0.0000000000000000  0.7444835599999999  0.5000000000000000   0.5000000000000000  0.7555164400000001  0.5000000000000000   0.2444835600000000  0.5000000000000000  0.5000000000000000   0.7555164400000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7444835599999999   0.5000000000000000  0.0000000000000000  0.2555164400000000   0.0000000000000000  0.2444835600000000  0.0000000000000000   0.5000000000000000  0.2555164400000000  0.0000000000000000   0.2444835600000000  0.0000000000000000  0.0000000000000000   0.2555164400000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7444835599999999   0.0000000000000000  0.5000000000000000  0.2555164400000000   0.5000000000000000  0.7444835599999999  0.0000000000000000   0.0000000000000000  0.7555164400000001  0.0000000000000000   0.7444835599999999  0.5000000000000000  0.0000000000000000   0.2555164400000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2444835600000000   0.0000000000000000  0.0000000000000000  0.7555164400000001   0.5000000000000000  0.2444835600000000  0.5000000000000000   0.0000000000000000  0.2555164400000000  0.5000000000000000   0.7444835599999999  0.0000000000000000  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