# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/fd3a7dfb-7d97-40c7-897d-ee17e75ad4b6/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 Li10Ge(PSe6)2 / P4_2mc (105) / materials id 696127](https://mdr.nims.go.jp/datasets/6c159605-96b5-452d-bbfe-40cff4f20244)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  20</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>   2</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   4</c><c>P </c><c>     30.97400000</c><c>      5.00000000</c><c>  PAW_PBE P 06Sep2000                   </c></rc>    <rc><c>  24</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </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 Ge P Se   1.0     9.1298217899999994    0.0000000000000000    0.0000000000000000     0.0000000000000000    9.1298217899999994    0.0000000000000000     0.0000000000000000    0.0000000000000000   13.0289553199999997 Li Ge P Se  20   2   4  24Direct   0.2322170600000000  0.2731029200000000  0.2885988300000000   0.7677829400000000  0.7268970800000000  0.2885988300000000   0.2731029200000000  0.7677829400000000  0.7885988300000000   0.7268970800000000  0.2322170600000000  0.7885988300000000   0.2322170600000000  0.7268970800000000  0.2885988300000000   0.7677829400000000  0.2731029200000000  0.2885988300000000   0.2731029200000000  0.2322170600000000  0.7885988300000000   0.7268970800000000  0.7677829400000000  0.7885988300000000   0.0000000000000000  0.0000000000000000  0.9510786400000000   0.0000000000000000  0.0000000000000000  0.4510786400000000   0.5000000000000000  0.5000000000000000  0.5438324000000000   0.5000000000000000  0.5000000000000000  0.0438324000000000   0.2589428300000000  0.7379137600000000  0.0271523600000000   0.7410571699999999  0.2620862400000000  0.0271523600000000   0.2620862400000000  0.2589428300000000  0.5271523600000000   0.7379137600000000  0.7410571699999999  0.5271523600000000   0.2620862400000000  0.7410571699999999  0.5271523600000000   0.7379137600000000  0.2589428300000000  0.5271523600000000   0.2589428300000000  0.2620862400000000  0.0271523600000000   0.7410571699999999  0.7379137600000000  0.0271523600000000   0.5000000000000000  0.5000000000000000  0.7971738500000000   0.5000000000000000  0.5000000000000000  0.2971738500000000   0.0000000000000000  0.0000000000000000  0.6949927499999999   0.0000000000000000  0.0000000000000000  0.1949927500000000   0.0000000000000000  0.5000000000000000  0.5092725600000000   0.5000000000000000  0.0000000000000000  0.0092725600000000   0.0000000000000000  0.7009680200000000  0.4116317700000000   0.0000000000000000  0.2990319800000000  0.4116317700000000   0.2990319800000000  0.0000000000000000  0.9116317700000000   0.7009680200000000  0.0000000000000000  0.9116317700000000   0.5000000000000000  0.1967505300000000  0.1068597300000000   0.5000000000000000  0.8032494700000000  0.1068597300000000   0.1967505300000000  0.5000000000000000  0.6068597300000000   0.8032494700000000  0.5000000000000000  0.6068597300000000   0.0000000000000000  0.7946441200000001  0.1025499100000000   0.0000000000000000  0.2053558800000000  0.1025499100000000   0.2053558800000000  0.0000000000000000  0.6025499100000000   0.7946441200000001  0.0000000000000000  0.6025499100000000   0.5000000000000000  0.2848073600000000  0.4008488600000000   0.5000000000000000  0.7151926399999999  0.4008488600000000   0.2848073600000000  0.5000000000000000  0.9008488600000000   0.7151926399999999  0.5000000000000000  0.9008488600000000   0.0000000000000000  0.1998671000000000  0.7901176300000000   0.0000000000000000  0.8001329000000000  0.7901176300000000   0.8001329000000000  0.0000000000000000  0.2901176300000000   0.1998671000000000  0.0000000000000000  0.2901176300000000   0.5000000000000000  0.7111142900000000  0.6919161600000000   0.5000000000000000  0.2888857100000000  0.6919161600000000   0.7111142900000000  0.5000000000000000  0.1919161600000000   0.2888857100000000  0.5000000000000000  0.1919161600000000vasp-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     1 0.000 0.000 0.000