# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f7b443e4-94ed-4819-9a7c-c2567da378ae/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 Li4Al3Ge3IO12 / P-43n (218) / materials id 557456](https://mdr.nims.go.jp/datasets/a8d0f249-22fd-4084-b698-a8241b55203f)

## 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>I </c><c>    126.90400000</c><c>      7.00000000</c><c>  PAW_PBE I 08Apr2002                   </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 I O   1.0     8.7254582200000002    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.7254582200000002    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.7254582200000002 Li Al Ge I O   8   6   6   2  24Direct   0.6883395299999999  0.3116604700000000  0.3116604700000000   0.8116604700000000  0.1883395300000000  0.8116604700000000   0.3116604700000000  0.3116604700000000  0.6883395299999999   0.6883395299999999  0.6883395299999999  0.6883395299999999   0.1883395300000000  0.8116604700000000  0.8116604700000000   0.1883395300000000  0.1883395300000000  0.1883395300000000   0.3116604700000000  0.6883395299999999  0.3116604700000000   0.8116604700000000  0.8116604700000000  0.1883395300000000   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   0.5943636000000000  0.8598501199999999  0.1395667400000000   0.6401498800000001  0.0943636000000000  0.3604332600000000   0.4056364000000000  0.8598501199999999  0.8604332600000000   0.1401498800000000  0.8604332600000000  0.5943636000000000   0.8598501199999999  0.8604332600000000  0.4056364000000000   0.0943636000000000  0.3604332600000000  0.6401498800000001   0.8604332600000000  0.4056364000000000  0.8598501199999999   0.0943636000000000  0.6395667400000000  0.3598501200000000   0.3598501200000000  0.9056364000000000  0.3604332600000000   0.1395667400000000  0.4056364000000000  0.1401498800000000   0.1395667400000000  0.5943636000000000  0.8598501199999999   0.1401498800000000  0.1395667400000000  0.4056364000000000   0.8598501199999999  0.1395667400000000  0.5943636000000000   0.9056364000000000  0.3604332600000000  0.3598501200000000   0.9056364000000000  0.6395667400000000  0.6401498800000001   0.4056364000000000  0.1401498800000000  0.1395667400000000   0.3604332600000000  0.6401498800000001  0.0943636000000000   0.6401498800000001  0.9056364000000000  0.6395667400000000   0.3598501200000000  0.0943636000000000  0.6395667400000000   0.5943636000000000  0.1401498800000000  0.8604332600000000   0.8604332600000000  0.5943636000000000  0.1401498800000000   0.6395667400000000  0.3598501200000000  0.0943636000000000   0.6395667400000000  0.6401498800000001  0.9056364000000000   0.3604332600000000  0.3598501200000000  0.9056364000000000vasp-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