# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/c7b7f9dd-4a1b-49e2-8418-9c3dce6674d8/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 Ge3Os2 / P-4c2 (116) / materials id 510032](https://mdr.nims.go.jp/datasets/116bb796-c5b0-495a-b456-10e37160f1b2)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     2 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     3     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  32</c><c>Os</c><c>    190.20000000</c><c>     14.00000000</c><c>  PAW_PBE Os_pv 20Jan2003               </c></rc>    <rc><c>  48</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 = 403.382200     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 = 403.382200     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 Os Ge   1.0     5.7594200700000000    0.0000000000000000    0.0000000000000000     0.0000000000000000    5.7594200700000000    0.0000000000000000     0.0000000000000000    0.0000000000000000    9.2514881599999992 Os Ge   8  12Direct   0.5000000000000000  0.0000000000000000  0.8749764700000000   0.0000000000000000  0.5000000000000000  0.1250235300000000   0.0000000000000000  0.5000000000000000  0.6250235300000000   0.5000000000000000  0.0000000000000000  0.3749764700000000   0.5000000000000000  0.5000000000000000  0.7500000000000000   0.5000000000000000  0.5000000000000000  0.2500000000000000   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.0000000000000000  0.0000000000000000  0.0000000000000000   0.6491204900000000  0.2168874500000000  0.5851082100000000   0.2168874500000000  0.3508795100000000  0.4148917900000000   0.7831125500000000  0.6491204900000000  0.4148917900000000   0.3508795100000000  0.7831125500000000  0.5851082100000000   0.7831125500000000  0.3508795100000000  0.9148917900000000   0.2168874500000000  0.6491204900000000  0.9148917900000000   0.6491204900000000  0.7831125500000000  0.0851082100000000   0.3508795100000000  0.2168874500000000  0.0851082100000000   0.8292970700000000  0.1707029300000000  0.2500000000000000   0.1707029300000000  0.1707029300000000  0.7500000000000000   0.8292970700000000  0.8292970700000000  0.7500000000000000   0.1707029300000000  0.8292970700000000  0.2500000000000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 403.382200     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     2 0.000 0.000 0.000