# Fileset

[vasp-settings.tar.lzma](https://mdr.nims.go.jp/filesets/70c44f31-4625-43fc-813e-52c37e377830/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 GaTeCl / Pnnm (58) / materials id 27449](https://mdr.nims.go.jp/datasets/73923adb-5a1e-4e1c-86da-607bde607dd1)

## Fulltext

vasp-settings/KPOINTS-forceAutomatic mesh0Gamma     1     1     1 0.000 0.000 0.000vasp-settings/KPOINTS-nacAutomatic mesh0Gamma     3     1     5 0.000 0.000 0.000vasp-settings/PAW_dataset.txt    <rc><c>  48</c><c>Cl</c><c>     35.45300000</c><c>      7.00000000</c><c>  PAW_PBE Cl 06Sep2000                  </c></rc>    <rc><c>  48</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 Cl Ga Te   1.0     5.7788708099999999    0.0000000000000000    0.0000000000000000     0.0000000000000000   14.6261684699999996    0.0000000000000000     0.0000000000000000    0.0000000000000000    4.0924778799999997 Cl Ga Te   4   4   4Direct   0.2319513200000000  0.9240821900000000  0.5000000000000000   0.7319513200000001  0.5759178100000000  0.0000000000000000   0.7680486800000000  0.0759178100000000  0.5000000000000000   0.2680486800000000  0.4240821900000000  0.0000000000000000   0.5178965700000000  0.1884636100000000  0.5000000000000000   0.9821034300000000  0.6884636100000000  0.0000000000000000   0.0178965700000000  0.3115363900000000  0.0000000000000000   0.4821034300000000  0.8115363900000000  0.5000000000000000   0.2598381300000000  0.6547893800000000  0.5000000000000000   0.7598381300000000  0.8452106200000000  0.0000000000000000   0.2401618700000000  0.1547893800000000  0.0000000000000000   0.7401618700000000  0.3452106200000000  0.5000000000000000vasp-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     1     5 0.000 0.000 0.000