# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/6695f2d7-b18d-4d60-8f42-770277ac2d3f/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 Li4Al3Si3ClO12 / P-43n (218) / materials id 23648](https://mdr.nims.go.jp/datasets/a0a645b6-dd2c-40e0-83c0-990b1025dacb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   8</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   6</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>   6</c><c>Si</c><c>     28.08500000</c><c>      4.00000000</c><c>  PAW_PBE Si 05Jan2001                  </c></rc>    <rc><c>   2</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 O Al Si Cl   1.0     8.4304815499999997    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.4304815499999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.4304815499999997 Li O Al Si Cl   8  24   6   6   2Direct   0.1728915400000000  0.1728915400000000  0.1728915400000000   0.6728915400000000  0.6728915400000000  0.6728915400000000   0.8271084600000000  0.1728915400000000  0.8271084600000000   0.3271084600000000  0.6728915400000000  0.3271084600000000   0.3271084600000000  0.3271084600000000  0.6728915400000000   0.6728915400000000  0.3271084600000000  0.3271084600000000   0.8271084600000000  0.8271084600000000  0.1728915400000000   0.1728915400000000  0.8271084600000000  0.8271084600000000   0.6429295900000001  0.9053955700000000  0.6315114100000000   0.6429295900000001  0.0946044300000000  0.3684885900000000   0.9053955700000000  0.6315114100000000  0.6429295900000001   0.0946044300000000  0.6315114100000000  0.3570704100000000   0.6315114100000000  0.6429295900000001  0.9053955700000000   0.3684885900000000  0.3570704100000000  0.9053955700000000   0.8570704099999999  0.8684885900000000  0.4053955700000000   0.8570704099999999  0.1315114100000000  0.5946044300000000   0.1429295900000000  0.8684885900000000  0.5946044300000000   0.1315114100000000  0.5946044300000000  0.8570704099999999   0.5946044300000000  0.1429295900000000  0.8684885900000000   0.5946044300000000  0.8570704099999999  0.1315114100000000   0.8684885900000000  0.4053955700000000  0.8570704099999999   0.4053955700000000  0.8570704099999999  0.8684885900000000   0.1429295900000000  0.1315114100000000  0.4053955700000000   0.3570704100000000  0.9053955700000000  0.3684885900000000   0.3570704100000000  0.0946044300000000  0.6315114100000000   0.0946044300000000  0.3684885900000000  0.6429295900000001   0.9053955700000000  0.3684885900000000  0.3570704100000000   0.6315114100000000  0.3570704100000000  0.0946044300000000   0.3684885900000000  0.6429295900000001  0.0946044300000000   0.4053955700000000  0.1429295900000000  0.1315114100000000   0.1315114100000000  0.4053955700000000  0.1429295900000000   0.8684885900000000  0.5946044300000000  0.1429295900000000   0.0000000000000000  0.7500000000000000  0.5000000000000000   0.2500000000000000  0.5000000000000000  0.0000000000000000   0.5000000000000000  0.0000000000000000  0.7500000000000000   0.5000000000000000  0.0000000000000000  0.2500000000000000   0.0000000000000000  0.2500000000000000  0.5000000000000000   0.7500000000000000  0.5000000000000000  0.0000000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.0000000000000000  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