# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/1e40a715-6297-4721-b69b-7354631f5a99/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 LiAlGeO4 / R-3 (148) / materials id 16947](https://mdr.nims.go.jp/datasets/3ba10805-0ff5-4e64-a56f-d1475a2ac717)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  18</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  72</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  18</c><c>Al</c><c>     26.98100000</c><c>      3.00000000</c><c>  PAW_PBE Al 04Jan2001                  </c></rc>    <rc><c>  18</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </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 Ge   1.0    13.7686619500000003   -0.0000000100000000    0.0000000000000000    -6.8843309699999997   11.9240110300000008    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.1953598000000003 Li O Al Ge  18  72  18  18Direct   0.2085232700000000  0.1859958600000000  0.2598609400000000   0.8140041400000000  0.0225274100000000  0.2598609400000000   0.9774725900000000  0.7914767300000000  0.2598609400000000   0.7914767300000000  0.8140041400000000  0.7401390600000000   0.1859958600000000  0.9774725900000000  0.7401390600000000   0.0225274100000000  0.2085232700000000  0.7401390600000000   0.8751899400000001  0.5193291900000000  0.5931942700000000   0.4806708100000000  0.3558607400000000  0.5931942700000000   0.6441392600000000  0.1248100600000000  0.5931942700000000   0.4581434000000000  0.1473374700000000  0.0734723900000000   0.8526625300000000  0.3108059200000000  0.0734723900000000   0.6891940800000000  0.5418566000000000 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0.5833242300000000   0.4481083800000000  0.1377161500000000  0.4166757700000000   0.8622838500000000  0.3103922300000000  0.4166757700000000   0.6896077700000001  0.5518916200000000  0.4166757700000000   0.5518916200000000  0.8622838500000000  0.5833242300000000   0.8043828200000001  0.0229411000000000  0.9166575700000000   0.9770589000000000  0.7814417100000000  0.9166575700000000   0.1147750400000000  0.4710494900000000  0.7500091000000000   0.5289505100000000  0.6437255700000000  0.7500091000000000   0.3562744300000000  0.8852249599999999  0.7500091000000000   0.2185582900000000  0.1956171800000000  0.9166575700000000   0.4710494900000000  0.3562744300000000  0.2499909000000000   0.6437255700000000  0.1147750400000000  0.2499909000000000   0.7814417100000000  0.8043828200000001  0.0833424300000000   0.1956171800000000  0.9770589000000000  0.0833424300000000   0.0229411000000000  0.2185582900000000  0.0833424300000000   0.8852249599999999  0.5289505100000000  0.2499909000000000vasp-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