# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/155c23ad-ee1b-4f81-ba47-950cbf81b6b8/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 GeTe / R3m (160) / materials id 938](https://mdr.nims.go.jp/datasets/84ac7715-4776-4c44-b09e-a6cf47db4867)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     2 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  54</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  54</c><c>Te</c><c>    127.60000000</c><c>      6.00000000</c><c>  PAW_PBE Te 08Apr2002                  </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 Ge Te   1.0     4.1556223399999999    0.0000000000000000    0.0000000000000000    -2.0778111699999999    3.5988745099999999    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.5774632600000000 Ge Te   3   3Direct   0.6666666700000000  0.3333333300000000  0.3301622800000000   0.3333333300000000  0.6666666700000000  0.6634956200000000   0.0000000000000000  0.0000000000000000  0.9968289500000000   0.3333333300000000  0.6666666700000000  0.1908377200000000   0.0000000000000000  0.0000000000000000  0.5241710500000001   0.6666666700000000  0.3333333300000000  0.8575043800000000vasp-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     5     5     2 0.000 0.000 0.000