# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f63c507e-4d64-4a5e-8ea1-5c6237e737cc/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 Li4Al3Ge3ClO12 / P-43n (218) / materials id 556886](https://mdr.nims.go.jp/datasets/436d95ec-6c83-4d35-8487-387d084e0057)

## 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>   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>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   2</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  24</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </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 Al Ge Cl O   1.0     8.5905279900000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.5905279900000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.5905279900000000 Li Al Ge Cl O   8   6   6   2  24Direct   0.8297325600000001  0.8297325600000001  0.1702674400000000   0.8297325600000001  0.1702674400000000  0.8297325600000001   0.3297325600000000  0.6702674399999999  0.3297325600000000   0.1702674400000000  0.1702674400000000  0.1702674400000000   0.6702674399999999  0.6702674399999999  0.6702674399999999   0.3297325600000000  0.3297325600000000  0.6702674399999999   0.6702674399999999  0.3297325600000000  0.3297325600000000   0.1702674400000000  0.8297325600000001  0.8297325600000001   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   0.0000000000000000  0.5000000000000000  0.2500000000000000   0.5000000000000000  0.7500000000000000  0.0000000000000000   0.5000000000000000  0.2500000000000000  0.0000000000000000   0.0000000000000000  0.5000000000000000  0.7500000000000000   0.7500000000000000  0.0000000000000000  0.5000000000000000   0.2500000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.5000000000000000  0.5000000000000000  0.5000000000000000   0.3980673100000000  0.8631498399999999  0.8637149399999999   0.6362850600000001  0.3631498400000000  0.1019326900000000   0.1362850600000000  0.6019326899999999  0.8631498399999999   0.6368501600000001  0.8980673100000000  0.6362850600000001   0.8980673100000000  0.3637149400000000  0.3631498400000000   0.1368501600000000  0.8637149399999999  0.6019326899999999   0.1362850600000000  0.3980673100000000  0.1368501600000000   0.3637149400000000  0.6368501600000001  0.1019326900000000   0.3631498400000000  0.8980673100000000  0.3637149400000000   0.8637149399999999  0.6019326899999999  0.1368501600000000   0.3637149400000000  0.3631498400000000  0.8980673100000000   0.8631498399999999  0.1362850600000000  0.6019326899999999   0.6019326899999999  0.1368501600000000  0.8637149399999999   0.3980673100000000  0.1368501600000000  0.1362850600000000   0.8637149399999999  0.3980673100000000  0.8631498399999999   0.6019326899999999  0.8631498399999999  0.1362850600000000   0.1368501600000000  0.1362850600000000  0.3980673100000000   0.6368501600000001  0.1019326900000000  0.3637149400000000   0.8631498399999999  0.8637149399999999  0.3980673100000000   0.3631498400000000  0.1019326900000000  0.6362850600000001   0.6362850600000001  0.6368501600000001  0.8980673100000000   0.8980673100000000  0.6362850600000001  0.6368501600000001   0.1019326900000000  0.3637149400000000  0.6368501600000001   0.1019326900000000  0.6362850600000001  0.3631498400000000vasp-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