# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/191b247e-eb20-475f-bb16-8a1f631bac4d/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 NaTl2GaF6 / Fm-3m (225) / materials id 989561](https://mdr.nims.go.jp/datasets/ce5074fa-51c9-4a67-95d7-438e4db9ef05)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <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>   8</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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  24</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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/POSCAR-unitcell Na Tl Ga F   1.0     8.3990466599999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.3990466599999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.3990466599999998 Na Tl Ga F   4   8   4  24Direct   0.0000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.0000000000000000   0.2500000000000000  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  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.2721287600000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7278712400000000   0.0000000000000000  0.5000000000000000  0.2721287600000000   0.0000000000000000  0.2278712400000000  0.0000000000000000   0.5000000000000000  0.2721287600000000  0.0000000000000000   0.7278712400000000  0.5000000000000000  0.0000000000000000   0.2721287600000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2278712400000000   0.0000000000000000  0.0000000000000000  0.7721287600000000   0.0000000000000000  0.7278712400000000  0.5000000000000000   0.5000000000000000  0.7721287600000000  0.5000000000000000   0.7278712400000000  0.0000000000000000  0.5000000000000000   0.7721287600000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2278712400000000   0.5000000000000000  0.5000000000000000  0.7721287600000000   0.5000000000000000  0.2278712400000000  0.5000000000000000   0.0000000000000000  0.2721287600000000  0.5000000000000000   0.2278712400000000  0.5000000000000000  0.5000000000000000   0.7721287600000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7278712400000000   0.5000000000000000  0.0000000000000000  0.2721287600000000   0.5000000000000000  0.7278712400000000  0.0000000000000000   0.0000000000000000  0.7721287600000000  0.0000000000000000   0.2278712400000000  0.0000000000000000  0.0000000000000000vasp-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     2     2     2 0.000 0.000 0.000