# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/f2333fa3-7687-4305-a1c4-47026c2608d9/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_121 (152) / materials id 733](https://mdr.nims.go.jp/datasets/7e2de2a9-81eb-453a-9080-7145f7b18367)

## 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     4.9858241000000003    0.0000000000000000    0.0000000000000000    -2.4929120500000002    4.3178503199999998    0.0000000000000000     0.0000000000000000    0.0000000000000000    5.6898104199999997 O Ge   6   3Direct   0.3048789200000000  0.9103899600000001  0.0786744000000000   0.6055110400000000  0.6951210800000001  0.7453410700000000   0.0896100400000000  0.3944889600000000  0.4120077400000000   0.3944889600000000  0.0896100400000000  0.5879922600000000   0.6951210800000001  0.6055110400000000  0.2546589300000000   0.9103899600000001  0.3048789200000000  0.9213256000000000   0.5492733500000000  0.0000000000000000  0.8333333300000000   0.0000000000000000  0.5492733500000000  0.1666666700000000   0.4507266500000000  0.4507266500000000  0.5000000000000000vasp-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