# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/e65886dd-37a8-44bd-aca4-943405d140cc/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 Li6Ge2O7 / P2_1/c (14) / materials id 27968](https://mdr.nims.go.jp/datasets/85f798b0-985a-476a-a8c9-032236414ecb)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  56</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</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 Ge   1.0     8.0580573199999996    0.0000000000000000    0.0109466800000000     0.0000000000000000    5.2841771299999998    0.0000000000000000    -7.2974527699999996    0.0000000000000000   14.1349294299999997 Li O Ge  24  28   8Direct   0.3986768600000000  0.2104182600000000  0.6953582800000000   0.6013231400000000  0.7104182600000000  0.8046417200000000   0.6013231400000000  0.7895817400000000  0.3046417200000000   0.3986768600000000  0.2895817400000000  0.1953582800000000   0.6541353200000000  0.3714660800000000  0.6156135400000000   0.3458646800000000  0.8714660800000000  0.8843864600000000   0.3458646800000000  0.6285339200000000  0.3843864600000000   0.6541353200000000  0.1285339200000000  0.1156135400000000   0.1264734800000000  0.3326887000000000  0.2566943400000000   0.8735265200000000  0.8326887000000001  0.2433056600000000   0.7405212600000000  0.6472576000000000  0.5157092500000000   0.2594787400000000  0.1472576000000000  0.9842907500000000   0.2594787400000000  0.3527424000000000  0.4842907500000000   0.7405212600000000  0.8527424000000000  0.0157092500000000   0.9921467899999999  0.1940935300000000  0.5430259399999999   0.0078532100000000  0.6940935300000000  0.9569740600000000   0.0078532100000000  0.8059064700000000  0.4569740600000000   0.9921467899999999  0.3059064700000000  0.0430259400000000   0.8230438200000000  0.0147150300000000  0.6215099300000000   0.1769561800000000  0.5147150300000001  0.8784900700000000   0.1769561800000000  0.9852849700000000  0.3784900700000000   0.8230438200000000  0.4852849700000000  0.1215099300000000   0.8735265200000000  0.6673112999999999  0.7433056600000000   0.1264734800000000  0.1673113000000000  0.7566943400000000   0.8711390800000001  0.2720271900000000  0.7316830300000000   0.6644436000000000  0.7691917200000000  0.1200332200000000   0.3355564000000000  0.2308082800000000  0.8799667799999999   0.6644436000000000  0.7308082800000000  0.6200332200000001   0.4428521300000000  0.3194481900000000  0.0887927500000000   0.5571478700000000  0.8194481900000000  0.4112072500000000   0.1288609200000000  0.7720271900000000  0.7683169700000000   0.4428521300000000  0.1805518100000000  0.5887927500000000   0.3830944200000000  0.7084221300000000  0.1852501100000000   0.6169055800000001  0.2084221300000000  0.3147498900000000   0.6169055800000001  0.2915778700000000  0.8147498900000000   0.3830944200000000  0.7915778700000000  0.6852501100000000   0.1288609200000000  0.7279728100000000  0.2683169700000000   0.8711390800000001  0.2279728100000000  0.2316830300000000   0.7338285300000000  0.2792432700000000  0.5178461100000000   0.2661714700000000  0.7792432700000000  0.9821538900000000   0.2661714700000000  0.7207567300000000  0.4821538900000000   0.7338285300000000  0.2207567300000000  0.0178461100000000   0.9796293800000000  0.8250206300000000  0.5714171299999999   0.0203706200000000  0.3250206300000000  0.9285828700000001   0.0203706200000000  0.1749793700000000  0.4285828700000000   0.5571478700000000  0.6805518100000000  0.9112072500000000   0.1608865900000000  0.3442778100000000  0.6600749299999999   0.8391134099999999  0.8442778100000000  0.8399250700000001   0.8391134099999999  0.6557221900000000  0.3399250700000000   0.1608865900000000  0.1557221900000000  0.1600749300000000   0.3355564000000000  0.2691917200000000  0.3799667800000000   0.9796293800000000  0.6749793700000000  0.0714171300000000   0.4399432600000000  0.8513989100000000  0.5865822700000001   0.5600567400000001  0.3513989100000000  0.9134177300000000   0.5600567400000001  0.1486010900000000  0.4134177300000000   0.4399432600000000  0.6486010900000000  0.0865822700000000   0.1566125100000000  0.6719770700000001  0.6697680500000001   0.8433874900000000  0.1719770700000000  0.8302319499999999   0.8433874900000000  0.3280229300000000  0.3302319500000000   0.1566125100000000  0.8280229299999999  0.1697680500000000vasp-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     4     1 0.000 0.000 0.000