# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/ad7a7c1f-b0f2-46d0-a92f-f81958c35562/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 Li3GaGeO5 / Pna2_1 (33) / materials id 17685](https://mdr.nims.go.jp/datasets/f6fced7c-0e57-4d2f-aef7-0932a629314f)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     4     1     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  24</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  40</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   8</c><c>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>   8</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 Ga Ge   1.0     5.4535089599999997    0.0000000000000000    0.0000000000000000     0.0000000000000000   15.8077189800000006    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9283456699999997 Li O Ga Ge  12  20   4   4Direct   0.8243754100000000  0.4032199000000000  0.4935541900000000   0.1756245900000000  0.5967800999999999  0.9935541900000000   0.6756245900000000  0.9032199000000000  0.9935541900000000   0.3243754100000000  0.0967801000000000  0.4935541900000000   0.3385812500000000  0.5042921800000000  0.4962179600000000   0.6614187499999999  0.4957078200000000  0.9962179600000000   0.1614187500000000  0.0042921800000000  0.9962179600000000   0.8385812500000001  0.9957078200000000  0.4962179600000000   0.3299410400000000  0.6971283500000001  0.4934734800000000   0.6700589600000000  0.3028716500000000  0.9934734800000000   0.1700589600000000  0.1971283500000000  0.9934734800000000   0.8299410400000000  0.8028716499999999  0.4934734800000000   0.6531102600000001  0.2951227300000000  0.5954694200000000   0.3215726700000000  0.8948916200000000  0.1331296500000000   0.8215726700000000  0.6051083800000000  0.1331296500000000   0.6784273300000000  0.1051083800000000  0.6331296500000000   0.8209693300000001  0.0079822800000000  0.1026442900000000   0.1790306700000000  0.9920177200000000  0.6026442900000000   0.6790306699999999  0.5079822800000000  0.6026442900000000   0.3209693300000000  0.4920177200000000  0.1026442900000000   0.3571673600000000  0.1021288100000000  0.1010056100000000   0.6428326400000000  0.8978711900000000  0.6010056100000001   0.1428326400000000  0.6021288100000000  0.6010056100000001   0.8571673600000000  0.3978711900000000  0.1010056100000000   0.8173728200000000  0.1916186200000000  0.1134909600000000   0.1826271800000000  0.8083813800000000  0.6134909600000000   0.6826271800000000  0.6916186200000001  0.6134909600000000   0.3173728200000000  0.3083813800000000  0.1134909600000000   0.8468897399999999  0.7951227300000000  0.0954694200000000   0.1531102600000000  0.2048772700000000  0.5954694200000000   0.1784273300000000  0.3948916200000000  0.6331296500000000   0.3468897400000000  0.7048772700000000  0.0954694200000000   0.8295717700000000  0.2008349000000000  0.4925282300000000   0.1704282300000000  0.7991651000000000  0.9925282300000000   0.6704282300000000  0.7008349000000000  0.9925282300000000   0.3295717700000000  0.2991651000000000  0.4925282300000000   0.6604061000000000  0.0963890000000000  0.9984861700000000   0.3395939000000000  0.9036109999999999  0.4984861700000000   0.8395939000000000  0.5963890000000001  0.4984861700000000   0.1604061000000000  0.4036110000000000  0.9984861700000000vasp-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     4     1     4 0.000 0.000 0.000