# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/5e4b0541-9ce9-4e51-abdf-b586fb3aef2e/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 Li4Al3Ge3BrO12 / P-43n (218) / materials id 554733](https://mdr.nims.go.jp/datasets/54e6c8c4-d7f9-4b03-8b1a-5457e51eae94)

## 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>Br</c><c>     79.90400000</c><c>      7.00000000</c><c>  PAW_PBE Br 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 Br O   1.0     8.6465526100000005    0.0000000000000000    0.0000000000000000     0.0000000000000000    8.6465526100000005    0.0000000000000000     0.0000000000000000    0.0000000000000000    8.6465526100000005 Li Al Ge Br O   8   6   6   2  24Direct   0.8223265600000000  0.8223265600000000  0.1776734400000000   0.6776734400000000  0.6776734400000000  0.6776734400000000   0.8223265600000000  0.1776734400000000  0.8223265600000000   0.6776734400000000  0.3223265600000000  0.3223265600000000   0.1776734400000000  0.8223265600000000  0.8223265600000000   0.3223265600000000  0.6776734400000000  0.3223265600000000   0.3223265600000000  0.3223265600000000  0.6776734400000000   0.1776734400000000  0.1776734400000000  0.1776734400000000   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   0.6376345400000001  0.3617904600000000  0.0988419800000000   0.9011580200000000  0.3623654600000000  0.3617904600000000   0.6382095400000001  0.0988419800000000  0.3623654600000000   0.5988419800000000  0.8617904600000000  0.1376345400000000   0.8623654600000000  0.4011580200000000  0.8617904600000000   0.0988419800000000  0.3623654600000000  0.6382095400000001   0.1376345400000000  0.4011580200000000  0.1382095400000000   0.4011580200000000  0.1382095400000000  0.1376345400000000   0.1376345400000000  0.5988419800000000  0.8617904600000000   0.8617904600000000  0.8623654600000000  0.4011580200000000   0.0988419800000000  0.6376345400000001  0.3617904600000000   0.8623654600000000  0.5988419800000000  0.1382095400000000   0.3617904600000000  0.9011580200000000  0.3623654600000000   0.3617904600000000  0.0988419800000000  0.6376345400000001   0.6376345400000001  0.6382095400000001  0.9011580200000000   0.5988419800000000  0.1382095400000000  0.8623654600000000   0.6382095400000001  0.9011580200000000  0.6376345400000001   0.1382095400000000  0.1376345400000000  0.4011580200000000   0.3623654600000000  0.6382095400000001  0.0988419800000000   0.1382095400000000  0.8623654600000000  0.5988419800000000   0.4011580200000000  0.8617904600000000  0.8623654600000000   0.8617904600000000  0.1376345400000000  0.5988419800000000   0.3623654600000000  0.3617904600000000  0.9011580200000000   0.9011580200000000  0.6376345400000001  0.6382095400000001vasp-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