# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/b1bad408-35a5-4350-8730-89b3663c43de/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 Li2ZnGeO4 / Pc (7) / materials id 8184](https://mdr.nims.go.jp/datasets/f1fa8964-bc54-4d6c-830f-79cbf19803a0)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     3     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     4     3 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Li</c><c>      7.01000000</c><c>      3.00000000</c><c>  PAW_PBE Li_sv 10Sep2004               </c></rc>    <rc><c>  64</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  16</c><c>Zn</c><c>     65.39000000</c><c>     12.00000000</c><c>  PAW_PBE Zn 06Sep2000                  </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/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 O Zn Ge   1.0     5.0331294000000000    0.0000000000000000    0.0008641000000000     0.0000000000000000    5.4204444900000004    0.0000000000000000    -5.0090338299999999    0.0000000000000000    6.3387336100000002 Li O Zn Ge   4   8   2   2Direct   0.4981711000000000  0.6645871500000000  0.9998247400000000   0.2470634700000000  0.8286211300000000  0.2482023700000000   0.2470634700000000  0.1713788700000000  0.7482023700000000   0.4981711000000000  0.3354128500000000  0.4998247400000000   0.3553044500000000  0.3250885400000000  0.9997283500000000   0.1212454200000000  0.8224234000000000  0.7296531100000000   0.3553044500000000  0.6749114600000000  0.4997283500000000   0.1212454200000000  0.1775766000000000  0.2296531100000000   0.8894541700000000  0.3603008500000000  0.4997971200000000   0.8894541700000000  0.6396991500000000  0.9997971200000000   0.6592264400000001  0.8213729000000000  0.2701196700000000   0.6592264400000001  0.1786271000000000  0.7701196700000000   0.7520529300000001  0.8336303100000000  0.7521077100000000   0.7520529300000001  0.1663696900000000  0.2521077100000000   0.0034820300000000  0.6683914100000000  0.4995669400000000   0.0034820300000000  0.3316085900000000  0.9995669400000000vasp-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     5     4     3 0.000 0.000 0.000