# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/99a1c421-df53-4c89-bc35-2e4aa8ac992b/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 Li6FeCl8 / Fm-3m (225) / materials id 28828](https://mdr.nims.go.jp/datasets/5302738e-461e-46a9-a876-594bab13e1f3)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  32</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>   4</c><c>Fe</c><c>     55.84700000</c><c>     14.00000000</c><c>  PAW_PBE Fe_pv 02Aug2007               </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 Cl Fe   1.0    10.0286884599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   10.0286884599999997    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.0286884599999997 Li Cl Fe  24  32   4Direct   0.0000000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.2500000000000000  0.0000000000000000   0.2500000000000000  0.2500000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.2500000000000000   0.2500000000000000  0.0000000000000000  0.7500000000000000   0.0000000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.7500000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.2500000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.7500000000000000  0.0000000000000000   0.7500000000000000  0.7500000000000000  0.5000000000000000   0.0000000000000000  0.7500000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.2500000000000000   0.7500000000000000  0.5000000000000000  0.7500000000000000   0.2500000000000000  0.2500000000000000  0.2500000000000000   0.5000000000000000  0.0000000000000000  0.7294601000000001   0.7500000000000000  0.2500000000000000  0.2500000000000000   0.2294601000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.2705399000000000   0.5000000000000000  0.2294601000000000  0.5000000000000000   0.5000000000000000  0.2705399000000000  0.0000000000000000   0.7705398999999999  0.0000000000000000  0.0000000000000000   0.2500000000000000  0.7500000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2294601000000000   0.7500000000000000  0.7500000000000000  0.7500000000000000   0.2294601000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.7705398999999999   0.5000000000000000  0.7294601000000001  0.0000000000000000   0.5000000000000000  0.7705398999999999  0.5000000000000000   0.7705398999999999  0.5000000000000000  0.5000000000000000   0.7500000000000000  0.2500000000000000  0.7500000000000000   0.0000000000000000  0.0000000000000000  0.2294601000000000   0.2500000000000000  0.2500000000000000  0.7500000000000000   0.7294601000000001  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.7705398999999999   0.0000000000000000  0.2294601000000000  0.0000000000000000   0.0000000000000000  0.2705399000000000  0.5000000000000000   0.2705399000000000  0.0000000000000000  0.5000000000000000   0.7500000000000000  0.7500000000000000  0.2500000000000000   0.0000000000000000  0.5000000000000000  0.7294601000000001   0.2500000000000000  0.7500000000000000  0.2500000000000000   0.7294601000000001  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.2705399000000000   0.0000000000000000  0.7294601000000001  0.5000000000000000   0.0000000000000000  0.7705398999999999  0.0000000000000000   0.2705399000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.5000000000000000   0.5000000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.0000000000000000vasp-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