# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/9d3eb23a-826a-45fb-bb73-c888b29fcbb2/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 Ga2TeSe2 / I4_1md (109) / materials id 28423](https://mdr.nims.go.jp/datasets/ed1b6978-53d2-45e7-b9d3-eed8a16d9035)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     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>Ga</c><c>     69.72300000</c><c>     13.00000000</c><c>  PAW_PBE Ga_d 06Jul2010                </c></rc>    <rc><c>  32</c><c>Se</c><c>     78.96000000</c><c>      6.00000000</c><c>  PAW_PBE Se 06Sep2000                  </c></rc>    <rc><c>  16</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 = 367.498300     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 = 367.498300     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 Ga Se Te   1.0     7.2550483899999998    0.0000000000000000    0.0000000000000000     0.0000000000000000    7.2550483899999998    0.0000000000000000     0.0000000000000000    0.0000000000000000   10.6732125399999997 Ga Se Te   8   8   4Direct   0.0000000000000000  0.7745261000000000  0.4260782000000000   0.7254739000000000  0.0000000000000000  0.1760782000000000   0.2745261000000000  0.0000000000000000  0.1760782000000000   0.0000000000000000  0.2254739000000000  0.4260782000000000   0.5000000000000000  0.2745261000000000  0.9260782000000000   0.2254739000000000  0.5000000000000000  0.6760782000000001   0.7745261000000000  0.5000000000000000  0.6760782000000001   0.5000000000000000  0.7254739000000000  0.9260782000000000   0.5000000000000000  0.2523199700000000  0.1522286300000000   0.7476800299999999  0.0000000000000000  0.4022286300000000   0.2523199700000000  0.0000000000000000  0.4022286300000000   0.5000000000000000  0.7476800299999999  0.1522286300000000   0.0000000000000000  0.7523199700000001  0.6522286300000000   0.2476800300000000  0.5000000000000000  0.9022286300000000   0.7523199700000001  0.5000000000000000  0.9022286300000000   0.0000000000000000  0.2476800300000000  0.6522286300000000   0.0000000000000000  0.0000000000000000  0.0243863200000000   0.0000000000000000  0.5000000000000000  0.2743863200000000   0.5000000000000000  0.5000000000000000  0.5243863200000001   0.5000000000000000  0.0000000000000000  0.7743863200000000vasp-settings/INCAR-force      PREC = Accurate       GGA = PS    IBRION = -1    NELMIN = 5     ENCUT = 367.498300     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