# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c6f3b752-354a-40ff-8ee6-3d76d074064c/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 La2Be2GeO7 / P-42_1m (113) / materials id 19926](https://mdr.nims.go.jp/datasets/171e9d3d-98d1-4564-949a-12cd10aac07c)

## 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>   8</c><c>Be</c><c>      9.01300000</c><c>      2.00000000</c><c>  PAW_PBE Be 06Sep2000                  </c></rc>    <rc><c>  28</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>   4</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>   8</c><c>La</c><c>    138.90000000</c><c>     11.00000000</c><c>  PAW_PBE La 06Sep2000                  </c></rc>vasp-settings/INCAR-relax      PREC = Accurate       GGA = PS    IBRION = 2       NSW = 20    NELMIN = 5      ISIF = 3     ENCUT = 520.000000     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 = 520.000000     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 Be O Ge La   1.0     7.6505614000000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.6505614000000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.9333371799999997 Be O Ge La   4  14   2   4Direct   0.8665061500000000  0.3665061500000000  0.0386156400000000   0.6334938500000000  0.8665061500000000  0.9613843600000000   0.1334938500000000  0.6334938500000000  0.0386156400000000   0.3665061500000000  0.1334938500000000  0.9613843600000000   0.8259510900000000  0.9225568100000000  0.7995606600000000   0.9225568100000000  0.1740489100000000  0.2004393400000000   0.3259510900000000  0.5774431900000000  0.2004393400000000   0.6740489100000000  0.4225568100000000  0.2004393400000000   0.4225568100000000  0.3259510900000000  0.7995606600000000   0.5774431900000000  0.6740489100000000  0.7995606600000000   0.5000000000000000  0.0000000000000000  0.8325678500000000   0.0000000000000000  0.5000000000000000  0.1674321500000000   0.3578202900000000  0.1421797100000000  0.2830411100000000   0.1421797100000000  0.6421797100000000  0.7169588900000000   0.8578202900000000  0.3578202900000000  0.7169588900000000   0.6421797100000000  0.8578202900000000  0.2830411100000000   0.1740489100000000  0.0774431900000000  0.7995606600000000   0.0774431900000000  0.8259510900000000  0.2004393400000000   0.5000000000000000  0.5000000000000000  0.0000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.8395913900000000  0.6604086100000000  0.5021983100000000   0.6604086100000000  0.1604086100000000  0.4978016900000000   0.3395913900000000  0.8395913900000000  0.4978016900000000   0.1604086100000000  0.3395913900000000  0.5021983100000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 520.000000     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