# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/8a556650-f328-44a0-a9de-697df18a53c8/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 Ga2Te3 / Cc (9) / materials id 38970](https://mdr.nims.go.jp/datasets/56477351-e3b7-4aa8-8568-f8575340e027)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     2     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     2     3 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>  48</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 Te   1.0     7.1689681399999996    0.0000000000000000   -0.0217134800000000     0.0000000000000000   12.5425483500000006    0.0000000000000000    -2.2863202600000001    0.0000000000000000    6.7952902799999997 Ga Te   8  12Direct   0.5590675700000001  0.0876874200000000  0.8779051500000000   0.0316069600000000  0.2515036800000000  0.8732520400000000   0.0590675700000000  0.4123125800000000  0.3779051500000000   0.5316069600000000  0.2484963200000000  0.3732520400000000   0.0590675700000000  0.5876874200000000  0.8779051500000000   0.5316069600000000  0.7515036800000000  0.8732520400000000   0.5590675700000001  0.9123125800000000  0.3779051500000000   0.0316069600000000  0.7484963200000000  0.3732520400000000   0.4353456000000000  0.5823157100000000  0.0252814700000000   0.8832305100000000  0.4238238400000000  0.9893652700000000   0.8832305100000000  0.5761761599999999  0.4893652700000000   0.4240813200000000  0.2683568300000000  0.9841961000000000   0.4353456000000000  0.4176842900000000  0.5252814699999999   0.9240813200000000  0.2316431700000000  0.4841961000000000   0.9353456000000000  0.0823157100000000  0.0252814700000000   0.3832305100000000  0.9238238400000000  0.9893652700000000   0.3832305100000000  0.0761761600000000  0.4893652700000000   0.9240813200000000  0.7683568300000000  0.9841961000000000   0.9353456000000000  0.9176842900000000  0.5252814699999999   0.4240813200000000  0.7316431700000000  0.4841961000000000vasp-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     2     3 0.000 0.000 0.000