# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/2d2fae79-ac22-41ee-bd9b-4cee9e97b130/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 Li2GeF6 / P321 (150) / materials id 5368](https://mdr.nims.go.jp/datasets/ff150352-bebb-4153-b95b-fb7b19b6784a)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  12</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  36</c><c>F </c><c>     18.99800000</c><c>      7.00000000</c><c>  PAW_PBE F 08Apr2002                   </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>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/INCAR-nac      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.  LEPSILON = .TRUE.vasp-settings/POSCAR-unitcell Li F Ge   1.0     8.3976786600000004    0.0000000000000000    0.0000000000000000    -4.1988393200000003    7.2726030399999999    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.5863346099999998 Li F Ge   6  18   3Direct   0.7016380099999999  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.3666741900000000  0.0000000000000000   0.6333258100000000  0.6333258100000000  0.0000000000000000   0.3666741900000000  0.0000000000000000  0.0000000000000000   0.2983619900000000  0.2983619900000000  0.5000000000000000   0.0000000000000000  0.7016380099999999  0.5000000000000000   0.8904247300000000  0.7938928199999999  0.7781553100000000   0.2061071800000000  0.0965319200000000  0.7781553100000000   0.9034680800000000  0.1095752700000000  0.7781553100000000   0.2372998400000000  0.7769665800000000  0.7132257600000000   0.5396667500000000  0.7627001600000000  0.7132257600000000   0.2230334200000000  0.4603332500000000  0.7132257600000000   0.4603332500000000  0.2230334200000000  0.2867742400000000   0.7769665800000000  0.2372998400000000  0.2867742400000000   0.7627001600000000  0.5396667500000000  0.2867742400000000   0.8719900300000000  0.4512426200000000  0.7331432700000000   0.5792525900000001  0.1280099700000000  0.7331432700000000   0.5487573800000001  0.4207474100000000  0.7331432700000000   0.4207474100000000  0.5487573800000001  0.2668567300000000   0.4512426200000000  0.8719900300000000  0.2668567300000000   0.1280099700000000  0.5792525900000001  0.2668567300000000   0.1095752700000000  0.9034680800000000  0.2218446900000000   0.7938928199999999  0.8904247300000000  0.2218446900000000   0.0965319200000000  0.2061071800000000  0.2218446900000000   0.3333333300000000  0.6666666700000000  0.4904263700000000   0.6666666700000000  0.3333333300000000  0.5095736300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     3     3     4 0.000 0.000 0.000