# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/a6c428ee-801d-4927-8d10-a39e804be9cf/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 GeTe7As4 / P-3m1 (164) / materials id 8645](https://mdr.nims.go.jp/datasets/60ba75c4-5c59-49a4-9d78-913cb98fe31b)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     2     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     6     6     1 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>   9</c><c>Ge</c><c>     72.61000000</c><c>     14.00000000</c><c>  PAW_PBE Ge_d 03Jul2007                </c></rc>    <rc><c>  36</c><c>As</c><c>     74.92200000</c><c>     15.00000000</c><c>  PAW_PBE As_d 11Apr2003                </c></rc>    <rc><c>  63</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 As Te   1.0     4.0726069100000002    0.0000000000000000   -0.0000000000000000    -2.0363034500000001    3.5269810399999999   -0.0000000000000000     0.0000000000000000   -0.0000000000000000   22.2807968000000010 Ge As Te   1   4   7Direct   0.0000000000000000  0.0000000000000000  0.5000000000000000   0.6666666700000000  0.3333333300000000  0.0805981700000000   0.3333333300000000  0.6666666700000000  0.9194018300000000   0.3333333300000000  0.6666666700000000  0.6596746900000000   0.6666666700000000  0.3333333300000000  0.3403253100000000   0.0000000000000000  0.0000000000000000  0.2698189800000000   0.0000000000000000  0.0000000000000000  0.7301810200000001   0.6666666700000000  0.3333333300000000  0.8480297700000000   0.3333333300000000  0.6666666700000000  0.1519702300000000   0.3333333300000000  0.6666666700000000  0.4222315700000000   0.6666666700000000  0.3333333300000000  0.5777684300000000   0.0000000000000000  0.0000000000000000  0.0000000000000000vasp-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     6     6     1 0.000 0.000 0.000