# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/be28ae09-c64a-4beb-8e92-69b545bd53ed/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 GeO2 / P3_221 (154) / materials id 223](https://mdr.nims.go.jp/datasets/b50ac977-05d2-44dc-8f3c-844f7ef74ef4)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     5     5     4 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>O </c><c>     16.00000000</c><c>      6.00000000</c><c>  PAW_PBE O 08Apr2002                   </c></rc>    <rc><c>  24</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 = 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 O Ge   1.0     4.9856524999999996    0.0000000000000000    0.0000000000000000    -2.4928262499999998    4.3177017099999997    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6900909899999998 O Ge   6   3Direct   0.6055371800000000  0.6951254900000000  0.7546721100000000   0.0895883000000000  0.3944628200000000  0.0880054400000000   0.3048745100000000  0.9104117000000000  0.4213387700000000   0.6951254900000000  0.6055371800000000  0.2453278900000000   0.9104117000000000  0.3048745100000000  0.5786612300000000   0.3944628200000000  0.0895883000000000  0.9119945600000000   0.4507231800000000  0.4507231800000000  0.0000000000000000   0.5492768200000000  0.0000000000000000  0.6666666700000000   0.0000000000000000  0.5492768200000000  0.3333333300000000vasp-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     5     5     3 0.000 0.000 0.000