# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1012153c-06f3-43e0-a9ed-59c5ef51e223/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 Rb2TlInCl6 / Fm-3m (225) / materials id 989550](https://mdr.nims.go.jp/datasets/c9d483b5-1f3f-48d8-b1d9-7a73284031bf)

## 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>Tl</c><c>    204.38000000</c><c>     13.00000000</c><c>  PAW_PBE Tl_d 06Sep2000                </c></rc>    <rc><c>   4</c><c>In</c><c>    114.82000000</c><c>     13.00000000</c><c>  PAW_PBE In_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 Tl In Cl   1.0    10.9111183399999998    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.9111183399999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.9111183399999998 Rb Tl In Cl   8   4   4  24Direct   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2697608700000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7302391300000000   0.0000000000000000  0.5000000000000000  0.2697608700000000   0.0000000000000000  0.2302391300000000  0.0000000000000000   0.5000000000000000  0.2697608700000000  0.0000000000000000   0.7302391300000000  0.5000000000000000  0.0000000000000000   0.2697608700000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2302391300000000   0.0000000000000000  0.0000000000000000  0.7697608700000000   0.0000000000000000  0.7302391300000000  0.5000000000000000   0.5000000000000000  0.7697608700000000  0.5000000000000000   0.7302391300000000  0.0000000000000000  0.5000000000000000   0.7697608700000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2302391300000000   0.5000000000000000  0.5000000000000000  0.7697608700000000   0.5000000000000000  0.2302391300000000  0.5000000000000000   0.0000000000000000  0.2697608700000000  0.5000000000000000   0.2302391300000000  0.5000000000000000  0.5000000000000000   0.7697608700000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7302391300000000   0.5000000000000000  0.0000000000000000  0.2697608700000000   0.5000000000000000  0.7302391300000000  0.0000000000000000   0.0000000000000000  0.7697608700000000  0.0000000000000000   0.2302391300000000  0.0000000000000000  0.0000000000000000vasp-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