# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b9fb407b-1ba7-4fb2-a56f-68a5b1fa180e/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 LiTl2InCl6 / Fm-3m (225) / materials id 989512](https://mdr.nims.go.jp/datasets/d7b1b1bf-f932-4e97-bcf2-e261be789d37)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   4</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </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>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 = 648.744200     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 Li Tl In Cl   1.0     9.9711034400000003    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.9711034400000003    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.9711034400000003 Li Tl In Cl   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   0.2494698900000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7505301100000000   0.0000000000000000  0.5000000000000000  0.2494698900000000   0.0000000000000000  0.2505301100000000  0.0000000000000000   0.5000000000000000  0.2494698900000000  0.0000000000000000   0.7505301100000000  0.5000000000000000  0.0000000000000000   0.2494698900000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.2505301100000000   0.0000000000000000  0.0000000000000000  0.7494698900000001   0.0000000000000000  0.7505301100000000  0.5000000000000000   0.5000000000000000  0.7494698900000001  0.5000000000000000   0.7505301100000000  0.0000000000000000  0.5000000000000000   0.7494698900000001  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.2505301100000000   0.5000000000000000  0.5000000000000000  0.7494698900000001   0.5000000000000000  0.2505301100000000  0.5000000000000000   0.0000000000000000  0.2494698900000000  0.5000000000000000   0.2505301100000000  0.5000000000000000  0.5000000000000000   0.7494698900000001  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7505301100000000   0.5000000000000000  0.0000000000000000  0.2494698900000000   0.5000000000000000  0.7505301100000000  0.0000000000000000   0.0000000000000000  0.7494698900000001  0.0000000000000000   0.2505301100000000  0.0000000000000000  0.0000000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 648.744200     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